<?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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                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="9.43950018"
                        zFract="0.42481999"/>
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                        id="a2"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a3"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a5"
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                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a6"
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                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a7"
                        x3="2.1100"
                        xFract="0.2500"
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                        yFract="0.0000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a8"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
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                        zFract="0.28485998"/>
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                        id="a9"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a10"
                        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="2.1100"
                        yFract="0.2500"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        y3="6.3300"
                        yFract="0.7500"
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                        zFract="0.37981999"/>
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                        id="a13"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
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                        zFract="0.18991"/>
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                        id="a14"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
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                        zFract="0.0000"/>
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                        y3="0.0000"
                        yFract="0.0000"
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                        id="a19"
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                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
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                        zFract="0.37981999"/>
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                        id="a20"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a21"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a23"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
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                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
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                        id="a26"
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                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="6.32958876"
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                        id="a27"
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                        xFract="0.2500"
                        y3="4.2200"
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                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a29"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        xFract="0.7500"
                        y3="4.2200"
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                  <bond atomRefs2="a37 a50" order="S"/>
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                  <bond atomRefs2="a38 a80" order="S"/>
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                  <bond atomRefs2="a40 a47" 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:nwrite">
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               <parameter dictRef="v:ispin">
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               <parameter dictRef="v:potim">
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                         dictRef="v:pseudopotential"
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               </module>
            </module>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           yFract="0.7500"
                           z3="8.4396"
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                           z3="4.2198"
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                           xFract="0.5000"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2500"
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                           z3="6.32959"
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                           yFract="0.7500"
                           z3="2.10979"
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                           id="a23"
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                           y3="4.2200"
                           yFract="0.5000"
                           z3="4.2198"
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                           id="a24"
                           x3="0.0000"
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                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a25"
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                           yFract="0.5000"
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                           yFract="0.5000"
                           z3="6.32959"
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                           id="a27"
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                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a28"
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                           id="a29"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="6.32959"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0000"
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                           yFract="0.2500"
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                           x3="4.2200"
                           xFract="0.5000"
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.4">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           x3="6.33044"
                           xFract="0.75005213"
                           y3="2.11064"
                           yFract="0.25007583"
                           z3="9.43776"
                           zFract="0.42474167"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.00282"
                           xFract="0.00033412"
                           y3="0.0072"
                           yFract="0.00085308"
                           z3="6.3368"
                           zFract="0.28518452"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22514"
                           xFract="0.500609"
                           y3="2.11738"
                           yFract="0.25087441"
                           z3="4.22744"
                           zFract="0.19025383"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.11136"
                           xFract="0.25016114"
                           y3="0.01438"
                           yFract="0.00170379"
                           z3="8.42717"
                           zFract="0.37926058"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.11248"
                           xFract="0.25029384"
                           y3="6.3235"
                           yFract="0.74922986"
                           z3="6.34341"
                           zFract="0.285482"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.01788"
                           xFract="0.00211848"
                           y3="6.32887"
                           yFract="0.74986611"
                           z3="8.41733"
                           zFract="0.37881773"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11587"
                           xFract="0.2506955"
                           y3="4.21694"
                           yFract="0.49963744"
                           z3="4.22039"
                           zFract="0.18993654"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.22139"
                           xFract="0.50016469"
                           y3="6.31833"
                           yFract="0.7486173"
                           z3="4.22429"
                           zFract="0.19011206"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33284"
                           xFract="0.75033649"
                           y3="0.01056"
                           yFract="0.00125118"
                           z3="4.22044"
                           zFract="0.18993879"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.0014"
                           xFract="-0.00016588"
                           y3="6.32692"
                           yFract="0.74963507"
                           z3="4.2187"
                           zFract="0.18986049"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.32973"
                           xFract="0.74996801"
                           y3="-0.04122"
                           yFract="-0.00488389"
                           z3="8.39818"
                           zFract="0.3779559"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.32612"
                           xFract="0.74954028"
                           y3="4.26098"
                           yFract="0.50485545"
                           z3="8.39877"
                           zFract="0.37798245"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21646"
                           xFract="0.49958057"
                           y3="0.01014"
                           yFract="0.00120142"
                           z3="6.33476"
                           zFract="0.28509271"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.11098"
                           xFract="0.25011611"
                           y3="2.11954"
                           yFract="0.25113033"
                           z3="6.34903"
                           zFract="0.28573492"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3251"
                           xFract="0.74941943"
                           y3="4.2162"
                           yFract="0.49954976"
                           z3="4.21581"
                           zFract="0.18973042"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.11343"
                           xFract="0.2504064"
                           y3="4.2076"
                           yFract="0.49853081"
                           z3="8.47425"
                           zFract="0.38137939"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.21312"
                           xFract="0.49918483"
                           y3="4.21109"
                           yFract="0.49894431"
                           z3="6.33993"
                           zFract="0.28532538"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.15869"
                           xFract="0.49273578"
                           y3="2.11692"
                           yFract="0.25081991"
                           z3="8.45407"
                           zFract="0.3804712"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.32522"
                           xFract="0.74943365"
                           y3="2.1120"
                           yFract="0.25023697"
                           z3="6.28196"
                           zFract="0.28271647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.06017"
                           xFract="0.00712915"
                           y3="2.11095"
                           yFract="0.25011256"
                           z3="8.46261"
                           zFract="0.38085554"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10887"
                           xFract="0.24986611"
                           y3="0.00075"
                           yFract="0.00008886"
                           z3="4.21887"
                           zFract="0.18986814"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.00577"
                           xFract="-0.00068365"
                           y3="2.11361"
                           yFract="0.25042773"
                           z3="4.23166"
                           zFract="0.19044374"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.32828"
                           xFract="0.74979621"
                           y3="6.32544"
                           yFract="0.74945972"
                           z3="6.32916"
                           zFract="0.28484068"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.00687"
                           xFract="0.00081398"
                           y3="4.21179"
                           yFract="0.49902725"
                           z3="6.33513"
                           zFract="0.28510936"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.20808"
                           xFract="0.49858768"
                           y3="6.32763"
                           yFract="0.74971919"
                           z3="8.43933"
                           zFract="0.37980783"/>
                     <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="0.00221"
                           xFract="0.00026185"
                           y3="2.09459"
                           yFract="0.24817417"
                           z3="6.29553"
                           zFract="0.28332718"/>
                     <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="2.10669"
                           xFract="0.24960782"
                           y3="-0.00329"
                           yFract="-0.00038981"
                           z3="6.35521"
                           zFract="0.28601305"/>
                     <atom elementType="O"
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00167654"
                           y3="-0.01393"
                           yFract="-0.00165047"
                           z3="4.22903"
                           zFract="0.19032538"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a24 a69" order="S"/>
                     <bond atomRefs2="a25 a71" order="S"/>
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                     <bond atomRefs2="a26 a77" order="S"/>
                     <bond atomRefs2="a26 a73" order="S"/>
                     <bond atomRefs2="a26 a75" order="S"/>
                     <bond atomRefs2="a26 a53" order="S"/>
                     <bond atomRefs2="a26 a65" order="S"/>
                     <bond atomRefs2="a27 a69" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a27 a66" order="S"/>
                     <bond atomRefs2="a27 a49" order="S"/>
                     <bond atomRefs2="a27 a76" order="S"/>
                     <bond atomRefs2="a28 a58" order="S"/>
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                     <bond atomRefs2="a30 a59" order="S"/>
                     <bond atomRefs2="a31 a51" order="S"/>
                     <bond atomRefs2="a31 a48" order="S"/>
                     <bond atomRefs2="a31 a68" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
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                     <bond atomRefs2="a32 a52" order="S"/>
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                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a34 a66" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a37 a47" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a38 a81" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.6">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.33104"
                           xFract="0.75012322"
                           y3="2.11165"
                           yFract="0.2501955"
                           z3="9.54914"
                           zFract="0.42975428"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00654"
                           xFract="0.00077488"
                           y3="0.01531"
                           yFract="0.00181398"
                           z3="6.34648"
                           zFract="0.28562016"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.23007"
                           xFract="0.50119313"
                           y3="2.12467"
                           yFract="0.25173815"
                           z3="4.23456"
                           zFract="0.19057426"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.11284"
                           xFract="0.25033649"
                           y3="0.02883"
                           yFract="0.00341588"
                           z3="8.41379"
                           zFract="0.37865842"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.11609"
                           xFract="0.25072156"
                           y3="6.31573"
                           yFract="0.74830924"
                           z3="6.35847"
                           zFract="0.28615977"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.04063"
                           xFract="0.00481398"
                           y3="6.32791"
                           yFract="0.74975237"
                           z3="8.39152"
                           zFract="0.37765617"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12284"
                           xFract="0.25152133"
                           y3="4.21314"
                           yFract="0.4991872"
                           z3="4.21867"
                           zFract="0.18985914"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.22356"
                           xFract="0.5004218"
                           y3="6.30536"
                           yFract="0.74708057"
                           z3="4.22998"
                           zFract="0.19036814"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33518"
                           xFract="0.75061374"
                           y3="0.02145"
                           yFract="0.00254147"
                           z3="4.2213"
                           zFract="0.1899775"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.00334"
                           xFract="-0.00039573"
                           y3="6.32327"
                           yFract="0.74920261"
                           z3="4.21767"
                           zFract="0.18981413"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.32997"
                           xFract="0.74999645"
                           y3="-0.08645"
                           yFract="-0.01024289"
                           z3="8.34937"
                           zFract="0.37575923"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.32179"
                           xFract="0.74902725"
                           y3="4.30601"
                           yFract="0.51019076"
                           z3="8.35213"
                           zFract="0.37588344"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21174"
                           xFract="0.49902133"
                           y3="0.02188"
                           yFract="0.00259242"
                           z3="6.34073"
                           zFract="0.28536139"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.11256"
                           xFract="0.25030332"
                           y3="2.13144"
                           yFract="0.25254028"
                           z3="6.36916"
                           zFract="0.28664086"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.31941"
                           xFract="0.74874526"
                           y3="4.21322"
                           yFract="0.49919668"
                           z3="4.21131"
                           zFract="0.1895279"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.11663"
                           xFract="0.25078555"
                           y3="4.19409"
                           yFract="0.49693009"
                           z3="8.51607"
                           zFract="0.38326148"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.20396"
                           xFract="0.49809953"
                           y3="4.20023"
                           yFract="0.49765758"
                           z3="6.3529"
                           zFract="0.28590909"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.08966"
                           xFract="0.48455687"
                           y3="2.12546"
                           yFract="0.25183175"
                           z3="8.47181"
                           zFract="0.38126958"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3182"
                           xFract="0.7486019"
                           y3="2.11466"
                           yFract="0.25055213"
                           z3="6.22914"
                           zFract="0.28033933"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.12825"
                           xFract="0.0151955"
                           y3="2.11251"
                           yFract="0.25029739"
                           z3="8.49154"
                           zFract="0.38215752"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10833"
                           xFract="0.24980213"
                           y3="0.00153"
                           yFract="0.00018128"
                           z3="4.21955"
                           zFract="0.18989874"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.0117"
                           xFract="-0.00138626"
                           y3="2.1184"
                           yFract="0.25099526"
                           z3="4.24398"
                           zFract="0.1909982"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.32546"
                           xFract="0.74946209"
                           y3="6.32056"
                           yFract="0.74888152"
                           z3="6.3269"
                           zFract="0.28473897"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.01638"
                           xFract="0.00194076"
                           y3="4.20158"
                           yFract="0.49781754"
                           z3="6.34324"
                           zFract="0.28547435"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.19266"
                           xFract="0.49676066"
                           y3="6.32547"
                           yFract="0.74946327"
                           z3="8.43827"
                           zFract="0.37976013"/>
                     <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="0.00325"
                           xFract="0.00038507"
                           y3="2.0767"
                           yFract="0.2460545"
                           z3="6.25632"
                           zFract="0.28156256"/>
                     <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="2.10186"
                           xFract="0.24903555"
                           y3="-0.00634"
                           yFract="-0.00075118"
                           z3="6.38537"
                           zFract="0.28737039"/>
                     <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="-0.02915"
                           xFract="-0.00345379"
                           y3="-0.02974"
                           yFract="-0.0035237"
                           z3="4.24004"
                           zFract="0.19082088"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.00192"
                           xFract="-0.00022749"
                           y3="-0.01432"
                           yFract="-0.00169668"
                           z3="8.47137"
                           zFract="0.38124977"/>
                     <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="0.25318839"
                           y3="2.12606"
                           yFract="0.25190284"
                           z3="4.21098"
                           zFract="0.18951305"/>
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                           x3="2.11129"
                           xFract="0.25015284"
                           y3="2.07888"
                           yFract="0.2463128"
                           z3="8.4337"
                           zFract="0.37955446"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.21614"
                           xFract="0.49954265"
                           y3="2.05659"
                           yFract="0.2436718"
                           z3="6.24343"
                           zFract="0.28098245"/>
                     <atom elementType="O"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.3200"
                           xFract="0.74881517"
                           y3="0.0104"
                           yFract="0.00123223"
                           z3="6.34124"
                           zFract="0.28538434"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a57"
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                           xFract="0.50337915"
                           y3="-0.0215"
                           yFract="-0.00254739"
                           z3="4.25902"
                           zFract="0.19167507"/>
                     <atom elementType="O"
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                           x3="4.22411"
                           xFract="0.50048697"
                           y3="0.00059"
                           yFract="0.00006991"
                           z3="8.46193"
                           zFract="0.38082493"/>
                     <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="6.29779"
                           xFract="0.74618365"
                           y3="2.06326"
                           yFract="0.24446209"
                           z3="4.09432"
                           zFract="0.18426283"/>
                     <atom elementType="O"
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                           x3="6.32884"
                           xFract="0.74986256"
                           y3="2.10646"
                           yFract="0.24958057"
                           z3="8.56667"
                           zFract="0.3855387"/>
                     <atom elementType="O"
                           id="a62"
                           x3="0.0000"
                           xFract="0.0000"
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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="a34 a42" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a37 a47" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a38 a81" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.8">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.33105"
                           xFract="0.75012441"
                           y3="2.11168"
                           yFract="0.25019905"
                           z3="9.55336"
                           zFract="0.42994419"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00694"
                           xFract="0.00082227"
                           y3="0.0153"
                           yFract="0.0018128"
                           z3="6.34753"
                           zFract="0.28566742"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22948"
                           xFract="0.50112322"
                           y3="2.12336"
                           yFract="0.25158294"
                           z3="4.23172"
                           zFract="0.19044644"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.11273"
                           xFract="0.25032346"
                           y3="0.02663"
                           yFract="0.00315521"
                           z3="8.41502"
                           zFract="0.37871377"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.11671"
                           xFract="0.25079502"
                           y3="6.31539"
                           yFract="0.74826896"
                           z3="6.35761"
                           zFract="0.28612106"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.04244"
                           xFract="0.00502844"
                           y3="6.32826"
                           yFract="0.74979384"
                           z3="8.39143"
                           zFract="0.37765212"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12288"
                           xFract="0.25152607"
                           y3="4.2126"
                           yFract="0.49912322"
                           z3="4.21525"
                           zFract="0.18970522"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.22383"
                           xFract="0.50045379"
                           y3="6.30596"
                           yFract="0.74715166"
                           z3="4.2301"
                           zFract="0.19037354"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33439"
                           xFract="0.75052014"
                           y3="0.02052"
                           yFract="0.00243128"
                           z3="4.22131"
                           zFract="0.18997795"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.00337"
                           xFract="-0.00039929"
                           y3="6.32333"
                           yFract="0.74920972"
                           z3="4.21778"
                           zFract="0.18981908"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.33049"
                           xFract="0.75005806"
                           y3="-0.0845"
                           yFract="-0.01001185"
                           z3="8.3492"
                           zFract="0.37575158"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.32192"
                           xFract="0.74904265"
                           y3="4.30423"
                           yFract="0.50997986"
                           z3="8.35381"
                           zFract="0.37595905"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21118"
                           xFract="0.49895498"
                           y3="0.0219"
                           yFract="0.00259479"
                           z3="6.3407"
                           zFract="0.28536004"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.11287"
                           xFract="0.25034005"
                           y3="2.13234"
                           yFract="0.25264692"
                           z3="6.36626"
                           zFract="0.28651035"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.31939"
                           xFract="0.74874289"
                           y3="4.2139"
                           yFract="0.49927725"
                           z3="4.21124"
                           zFract="0.18952475"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.11601"
                           xFract="0.25071209"
                           y3="4.19467"
                           yFract="0.49699882"
                           z3="8.51906"
                           zFract="0.38339604"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.20285"
                           xFract="0.49796801"
                           y3="4.19926"
                           yFract="0.49754265"
                           z3="6.35397"
                           zFract="0.28595725"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.09107"
                           xFract="0.48472393"
                           y3="2.12617"
                           yFract="0.25191588"
                           z3="8.47393"
                           zFract="0.38136499"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.31676"
                           xFract="0.74843128"
                           y3="2.11506"
                           yFract="0.25059953"
                           z3="6.22843"
                           zFract="0.28030738"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.12719"
                           xFract="0.01506991"
                           y3="2.11309"
                           yFract="0.25036611"
                           z3="8.49492"
                           zFract="0.38230963"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10893"
                           xFract="0.24987322"
                           y3="0.00171"
                           yFract="0.00020261"
                           z3="4.22054"
                           zFract="0.18994329"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.01096"
                           xFract="-0.00129858"
                           y3="2.11899"
                           yFract="0.25106517"
                           z3="4.24163"
                           zFract="0.19089244"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.32474"
                           xFract="0.74937678"
                           y3="6.32089"
                           yFract="0.74892062"
                           z3="6.32497"
                           zFract="0.28465212"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.01785"
                           xFract="0.00211493"
                           y3="4.20059"
                           yFract="0.49770024"
                           z3="6.34471"
                           zFract="0.2855405"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.19104"
                           xFract="0.49656872"
                           y3="6.32602"
                           yFract="0.74952844"
                           z3="8.43785"
                           zFract="0.37974122"/>
                     <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="0.00248"
                           xFract="0.00029384"
                           y3="2.07652"
                           yFract="0.24603318"
                           z3="6.25652"
                           zFract="0.28157156"/>
                     <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="2.10084"
                           xFract="0.24891469"
                           y3="-0.00599"
                           yFract="-0.00070972"
                           z3="6.38604"
                           zFract="0.28740054"/>
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                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.02826"
                           xFract="-0.00334834"
                           y3="-0.02991"
                           yFract="-0.00354384"
                           z3="4.24072"
                           zFract="0.19085149"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.00053"
                           xFract="-0.0000628"
                           y3="-0.01396"
                           yFract="-0.00165403"
                           z3="8.47181"
                           zFract="0.38126958"/>
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                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25325711"
                           y3="2.12425"
                           yFract="0.25168839"
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                           yFract="0.2462346"
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                           zFract="0.37956256"/>
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           zFract="0.28095545"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.9">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.75013389"
                           y3="2.11184"
                           yFract="0.25021801"
                           z3="9.57684"
                           zFract="0.4310009"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="0.00851"
                           xFract="0.00100829"
                           y3="0.01607"
                           yFract="0.00190403"
                           z3="6.35163"
                           zFract="0.28585194"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22817"
                           xFract="0.50096801"
                           y3="2.12014"
                           yFract="0.25120142"
                           z3="4.22387"
                           zFract="0.19009316"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.11254"
                           xFract="0.25030095"
                           y3="0.02141"
                           yFract="0.00253673"
                           z3="8.4174"
                           zFract="0.37882088"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.11891"
                           xFract="0.25105569"
                           y3="6.31363"
                           yFract="0.74806043"
                           z3="6.35649"
                           zFract="0.28607066"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.05008"
                           xFract="0.00593365"
                           y3="6.32921"
                           yFract="0.7499064"
                           z3="8.38866"
                           zFract="0.37752745"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12368"
                           xFract="0.25162085"
                           y3="4.2106"
                           yFract="0.49888626"
                           z3="4.20482"
                           zFract="0.18923582"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.22483"
                           xFract="0.50057227"
                           y3="6.30648"
                           yFract="0.74721327"
                           z3="4.23104"
                           zFract="0.19041584"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33225"
                           xFract="0.75026659"
                           y3="0.0188"
                           yFract="0.00222749"
                           z3="4.22143"
                           zFract="0.18998335"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.00366"
                           xFract="-0.00043365"
                           y3="6.32315"
                           yFract="0.74918839"
                           z3="4.21803"
                           zFract="0.18983033"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.33208"
                           xFract="0.75024645"
                           y3="-0.08303"
                           yFract="-0.00983768"
                           z3="8.34397"
                           zFract="0.3755162"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.32189"
                           xFract="0.7490391"
                           y3="4.30324"
                           yFract="0.50986256"
                           z3="8.35433"
                           zFract="0.37598245"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.20904"
                           xFract="0.49870142"
                           y3="0.0231"
                           yFract="0.00273697"
                           z3="6.34121"
                           zFract="0.28538299"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.11395"
                           xFract="0.25046801"
                           y3="2.13618"
                           yFract="0.2531019"
                           z3="6.35951"
                           zFract="0.28620657"/>
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                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.31877"
                           xFract="0.74866943"
                           y3="4.21567"
                           yFract="0.49948697"
                           z3="4.21057"
                           zFract="0.1894946"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.11449"
                           xFract="0.25053199"
                           y3="4.1951"
                           yFract="0.49704976"
                           z3="8.53209"
                           zFract="0.38398245"/>
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                           id="a26"
                           x3="4.19861"
                           xFract="0.49746564"
                           y3="4.19531"
                           yFract="0.49707464"
                           z3="6.35846"
                           zFract="0.28615932"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.0886"
                           xFract="0.48443128"
                           y3="2.1291"
                           yFract="0.25226303"
                           z3="8.48202"
                           zFract="0.38172907"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.31176"
                           xFract="0.74783886"
                           y3="2.11651"
                           yFract="0.25077133"
                           z3="6.22119"
                           zFract="0.27998155"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.13064"
                           xFract="0.01547867"
                           y3="2.1150"
                           yFract="0.25059242"
                           z3="8.50788"
                           zFract="0.38289289"/>
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                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1107"
                           xFract="0.25008294"
                           y3="0.0023"
                           yFract="0.00027251"
                           z3="4.22358"
                           zFract="0.19008011"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.00932"
                           xFract="-0.00110427"
                           y3="2.12124"
                           yFract="0.25133175"
                           z3="4.23577"
                           zFract="0.19062871"/>
                     <atom elementType="Zn"
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                           x3="6.32231"
                           xFract="0.74908886"
                           y3="6.32142"
                           yFract="0.74898341"
                           z3="6.31895"
                           zFract="0.28438119"/>
                     <atom elementType="Zn"
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                           x3="0.02317"
                           xFract="0.00274526"
                           y3="4.19662"
                           yFract="0.49722986"
                           z3="6.3499"
                           zFract="0.28577408"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.18469"
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                     <bond atomRefs2="a37 a42" order="S"/>
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                     <bond atomRefs2="a40 a46" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="6.33162"
                           xFract="0.75019194"
                           y3="2.11284"
                           yFract="0.25033649"
                           z3="9.7177"
                           zFract="0.43734023"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0179"
                           xFract="0.00212085"
                           y3="0.02065"
                           yFract="0.00244668"
                           z3="6.37623"
                           zFract="0.28695905"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2203"
                           xFract="0.50003555"
                           y3="2.10081"
                           yFract="0.24891114"
                           z3="4.17679"
                           zFract="0.18797435"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.11142"
                           xFract="0.25016825"
                           y3="-0.00989"
                           yFract="-0.0011718"
                           z3="8.43167"
                           zFract="0.3794631"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1321"
                           xFract="0.25261848"
                           y3="6.30303"
                           yFract="0.7468045"
                           z3="6.34976"
                           zFract="0.28576778"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.09592"
                           xFract="0.01136493"
                           y3="6.33493"
                           yFract="0.75058412"
                           z3="8.37202"
                           zFract="0.37677858"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12848"
                           xFract="0.25218957"
                           y3="4.19864"
                           yFract="0.49746919"
                           z3="4.14225"
                           zFract="0.18641989"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.23085"
                           xFract="0.50128555"
                           y3="6.30963"
                           yFract="0.74758649"
                           z3="4.23663"
                           zFract="0.19066742"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.31941"
                           xFract="0.74874526"
                           y3="0.00845"
                           yFract="0.00100118"
                           z3="4.22213"
                           zFract="0.19001485"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.00538"
                           xFract="-0.00063744"
                           y3="6.32207"
                           yFract="0.74906043"
                           z3="4.21953"
                           zFract="0.18989784"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.34163"
                           xFract="0.75137796"
                           y3="-0.07424"
                           yFract="-0.00879621"
                           z3="8.31256"
                           zFract="0.37410261"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.32173"
                           xFract="0.74902014"
                           y3="4.29735"
                           yFract="0.50916469"
                           z3="8.35743"
                           zFract="0.37612196"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.19617"
                           xFract="0.49717654"
                           y3="0.0303"
                           yFract="0.00359005"
                           z3="6.34423"
                           zFract="0.2855189"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.12044"
                           xFract="0.25123697"
                           y3="2.15926"
                           yFract="0.25583649"
                           z3="6.31905"
                           zFract="0.28438569"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.31508"
                           xFract="0.74823223"
                           y3="4.22626"
                           yFract="0.50074171"
                           z3="4.20657"
                           zFract="0.18931458"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.10534"
                           xFract="0.24944787"
                           y3="4.19767"
                           yFract="0.49735427"
                           z3="8.61027"
                           zFract="0.3875009"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.17323"
                           xFract="0.49445853"
                           y3="4.17157"
                           yFract="0.49426185"
                           z3="6.38538"
                           zFract="0.28737084"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.07378"
                           xFract="0.48267536"
                           y3="2.14672"
                           yFract="0.25435071"
                           z3="8.53057"
                           zFract="0.38391404"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.28175"
                           xFract="0.74428318"
                           y3="2.1252"
                           yFract="0.25180095"
                           z3="6.17775"
                           zFract="0.27802655"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.15132"
                           xFract="0.01792891"
                           y3="2.12646"
                           yFract="0.25195024"
                           z3="8.58563"
                           zFract="0.38639199"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12129"
                           xFract="0.25133768"
                           y3="0.00588"
                           yFract="0.00069668"
                           z3="4.24178"
                           zFract="0.19089919"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.00051"
                           xFract="0.00006043"
                           y3="2.13471"
                           yFract="0.25292773"
                           z3="4.20058"
                           zFract="0.189045"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.30773"
                           xFract="0.74736137"
                           y3="6.32457"
                           yFract="0.74935664"
                           z3="6.28282"
                           zFract="0.28275518"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0551"
                           xFract="0.00652844"
                           y3="4.17283"
                           yFract="0.49441114"
                           z3="6.38108"
                           zFract="0.28717732"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.14657"
                           xFract="0.49129976"
                           y3="6.33619"
                           yFract="0.75073341"
                           z3="8.42829"
                           zFract="0.37931098"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="-0.0128"
                           xFract="-0.00151659"
                           y3="2.06043"
                           yFract="0.24412678"
                           z3="6.23397"
                           zFract="0.28055671"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.07612"
                           xFract="0.24598578"
                           y3="-0.00072"
                           yFract="-0.00008531"
                           z3="6.4206"
                           zFract="0.2889559"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00234005"
                           y3="-0.04418"
                           yFract="-0.0052346"
                           z3="4.26231"
                           zFract="0.19182313"/>
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                           x3="0.02849"
                           xFract="0.00337559"
                           y3="-0.01136"
                           yFract="-0.00134597"
                           z3="8.4928"
                           zFract="0.38221422"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25587678"
                           y3="2.0915"
                           yFract="0.24780806"
                           z3="4.19642"
                           zFract="0.18885779"/>
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                           xFract="0.2491564"
                           y3="2.05261"
                           yFract="0.24320024"
                           z3="8.43554"
                           zFract="0.37963726"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.49916706"
                           y3="2.00536"
                           yFract="0.2376019"
                           z3="6.19877"
                           zFract="0.27897255"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74947393"
                           y3="0.02781"
                           yFract="0.00329502"
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                           zFract="0.28433348"/>
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                     <bond atomRefs2="a27 a49" order="S"/>
                     <bond atomRefs2="a27 a76" order="S"/>
                     <bond atomRefs2="a28 a58" order="S"/>
                     <bond atomRefs2="a28 a78" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a55" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a29 a75" order="S"/>
                     <bond atomRefs2="a30 a79" order="S"/>
                     <bond atomRefs2="a30 a74" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a30 a59" order="S"/>
                     <bond atomRefs2="a31 a51" order="S"/>
                     <bond atomRefs2="a31 a48" order="S"/>
                     <bond atomRefs2="a31 a68" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a34 a66" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a47" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a38 a81" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.13">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.33117"
                           xFract="0.75013863"
                           y3="2.11217"
                           yFract="0.25025711"
                           z3="9.68492"
                           zFract="0.43586499"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.01444"
                           xFract="0.0017109"
                           y3="0.01888"
                           yFract="0.00223697"
                           z3="6.3654"
                           zFract="0.28647165"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22471"
                           xFract="0.50055806"
                           y3="2.10731"
                           yFract="0.24968128"
                           z3="4.19418"
                           zFract="0.18875698"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.11248"
                           xFract="0.25029384"
                           y3="0.0024"
                           yFract="0.00028436"
                           z3="8.42829"
                           zFract="0.37931098"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.12631"
                           xFract="0.25193246"
                           y3="6.30788"
                           yFract="0.74737915"
                           z3="6.3497"
                           zFract="0.28576508"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.07454"
                           xFract="0.00883175"
                           y3="6.33328"
                           yFract="0.75038863"
                           z3="8.38058"
                           zFract="0.37716382"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12652"
                           xFract="0.25195735"
                           y3="4.20454"
                           yFract="0.49816825"
                           z3="4.16875"
                           zFract="0.18761251"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.22789"
                           xFract="0.50093483"
                           y3="6.30964"
                           yFract="0.74758768"
                           z3="4.2342"
                           zFract="0.19055806"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.32516"
                           xFract="0.74942654"
                           y3="0.0126"
                           yFract="0.00149289"
                           z3="4.2210"
                           zFract="0.189964"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.00413"
                           xFract="-0.00048934"
                           y3="6.32392"
                           yFract="0.74927962"
                           z3="4.21931"
                           zFract="0.18988794"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.33818"
                           xFract="0.75096919"
                           y3="-0.07398"
                           yFract="-0.0087654"
                           z3="8.33028"
                           zFract="0.37490009"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.32225"
                           xFract="0.74908175"
                           y3="4.29653"
                           yFract="0.50906754"
                           z3="8.35992"
                           zFract="0.37623402"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.20049"
                           xFract="0.49768839"
                           y3="0.0266"
                           yFract="0.00315166"
                           z3="6.34387"
                           zFract="0.2855027"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.11786"
                           xFract="0.25093128"
                           y3="2.14851"
                           yFract="0.2545628"
                           z3="6.33452"
                           zFract="0.28508191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.31715"
                           xFract="0.74847749"
                           y3="4.22205"
                           yFract="0.50024289"
                           z3="4.20846"
                           zFract="0.18939964"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.10853"
                           xFract="0.24982583"
                           y3="4.19683"
                           yFract="0.49725474"
                           z3="8.5804"
                           zFract="0.38615662"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.18304"
                           xFract="0.49562085"
                           y3="4.18052"
                           yFract="0.49532227"
                           z3="6.37532"
                           zFract="0.28691809"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.08496"
                           xFract="0.4840"
                           y3="2.13909"
                           yFract="0.25344668"
                           z3="8.51351"
                           zFract="0.38314626"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.29272"
                           xFract="0.74558294"
                           y3="2.12258"
                           yFract="0.25149052"
                           z3="6.19614"
                           zFract="0.27885419"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.13745"
                           xFract="0.01628555"
                           y3="2.12204"
                           yFract="0.25142654"
                           z3="8.55727"
                           zFract="0.38511566"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11615"
                           xFract="0.25072867"
                           y3="0.00286"
                           yFract="0.00033886"
                           z3="4.23539"
                           zFract="0.19061161"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.00438"
                           xFract="-0.00051896"
                           y3="2.12826"
                           yFract="0.25216351"
                           z3="4.21384"
                           zFract="0.18964176"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.31355"
                           xFract="0.74805095"
                           y3="6.32316"
                           yFract="0.74918957"
                           z3="6.29783"
                           zFract="0.28343069"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.04239"
                           xFract="0.00502251"
                           y3="4.18178"
                           yFract="0.49547156"
                           z3="6.36995"
                           zFract="0.28667642"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.16526"
                           xFract="0.49351422"
                           y3="6.33366"
                           yFract="0.75043365"
                           z3="8.43185"
                           zFract="0.3794712"/>
                     <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="-0.01033"
                           xFract="-0.00122393"
                           y3="2.06776"
                           yFract="0.24499526"
                           z3="6.24256"
                           zFract="0.28094329"/>
                     <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="2.08452"
                           xFract="0.24698104"
                           y3="-0.00212"
                           yFract="-0.00025118"
                           z3="6.40703"
                           zFract="0.28834518"/>
                     <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="-0.02102"
                           xFract="-0.00249052"
                           y3="-0.03698"
                           yFract="-0.00438152"
                           z3="4.25423"
                           zFract="0.1914595"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.02015"
                           xFract="0.00238744"
                           y3="-0.01108"
                           yFract="-0.0013128"
                           z3="8.48539"
                           zFract="0.38188074"/>
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                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25480095"
                           y3="2.1033"
                           yFract="0.24920616"
                           z3="4.20067"
                           zFract="0.18904905"/>
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                           xFract="0.24955213"
                           y3="2.06062"
                           yFract="0.24414929"
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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="0.49940995"
                           y3="2.02422"
                           yFract="0.23983649"
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                           zFract="0.27970207"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.74929976"
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                           yFract="0.00283057"
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                           yFract="0.2500"
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                           xFract="0.74394787"
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                           yFract="0.24190166"
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                           zFract="0.17871737"/>
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                           xFract="0.74996801"
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                           yFract="0.24912204"
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                           xFract="0.0000"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           xFract="0.24891232"
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                           yFract="0.49971327"
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                           zFract="0.28009811"/>
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                           xFract="0.0000"
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                           yFract="0.5000"
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                           xFract="-0.00100711"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               </molecule>
               <molecule id="calculation.position.14">
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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="0.75012796"
                           y3="2.1121"
                           yFract="0.25024882"
                           z3="9.70122"
                           zFract="0.43659856"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
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                           x3="0.01498"
                           xFract="0.00177488"
                           y3="0.01911"
                           yFract="0.00226422"
                           z3="6.36606"
                           zFract="0.28650135"/>
                     <atom elementType="Ni"
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                           x3="4.22491"
                           xFract="0.50058175"
                           y3="2.10594"
                           yFract="0.24951896"
                           z3="4.19149"
                           zFract="0.18863591"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.1127"
                           xFract="0.25031991"
                           y3="0.00092"
                           yFract="0.000109"
                           z3="8.42992"
                           zFract="0.37938434"/>
                     <atom elementType="Ni"
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                           x3="2.12666"
                           xFract="0.25197393"
                           y3="6.30768"
                           yFract="0.74735545"
                           z3="6.34823"
                           zFract="0.28569892"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="0.07526"
                           xFract="0.00891706"
                           y3="6.33381"
                           yFract="0.75045142"
                           z3="8.38066"
                           zFract="0.37716742"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12671"
                           xFract="0.25197986"
                           y3="4.20448"
                           yFract="0.49816114"
                           z3="4.16663"
                           zFract="0.1875171"/>
                     <atom elementType="Mg"
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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="4.22792"
                           xFract="0.50093839"
                           y3="6.31032"
                           yFract="0.74766825"
                           z3="4.23437"
                           zFract="0.19056571"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.32487"
                           xFract="0.74939218"
                           y3="0.01215"
                           yFract="0.00143957"
                           z3="4.22066"
                           zFract="0.18994869"/>
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                           id="a17"
                           x3="-0.00396"
                           xFract="-0.00046919"
                           y3="6.32447"
                           yFract="0.74934479"
                           z3="4.21954"
                           zFract="0.18989829"/>
                     <atom elementType="Mg"
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                           x3="6.33876"
                           xFract="0.75103791"
                           y3="-0.07197"
                           yFract="-0.00852725"
                           z3="8.33112"
                           zFract="0.37493789"/>
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                           x3="6.32243"
                           xFract="0.74910308"
                           y3="4.2949"
                           yFract="0.50887441"
                           z3="8.36166"
                           zFract="0.37631233"/>
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                           x3="4.19957"
                           xFract="0.49757938"
                           y3="0.02657"
                           yFract="0.0031481"
                           z3="6.34437"
                           zFract="0.2855252"/>
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                           x3="2.11815"
                           xFract="0.25096564"
                           y3="2.14888"
                           yFract="0.25460664"
                           z3="6.33243"
                           zFract="0.28498785"/>
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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="6.31724"
                           xFract="0.74848815"
                           y3="4.22252"
                           yFract="0.50029858"
                           z3="4.20841"
                           zFract="0.18939739"/>
                     <atom elementType="Cu"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.10793"
                           xFract="0.24975474"
                           y3="4.19702"
                           yFract="0.49727725"
                           z3="8.58444"
                           zFract="0.38633843"/>
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                           x3="4.18178"
                           xFract="0.49547156"
                           y3="4.17924"
                           yFract="0.49517062"
                           z3="6.37681"
                           zFract="0.28698515"/>
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                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.08656"
                           xFract="0.48418957"
                           y3="2.13961"
                           yFract="0.25350829"
                           z3="8.51666"
                           zFract="0.38328803"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.29096"
                           xFract="0.74537441"
                           y3="2.12333"
                           yFract="0.25157938"
                           z3="6.19466"
                           zFract="0.27878758"/>
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                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.016109"
                           y3="2.12261"
                           yFract="0.25149408"
                           z3="8.56187"
                           zFract="0.38532268"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           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="2.11622"
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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.16">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="6.32895"
                           xFract="0.74987559"
                           y3="2.10896"
                           yFract="0.24987678"
                           z3="9.80336"
                           zFract="0.44119532"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="0.0195"
                           xFract="0.00231043"
                           y3="0.02217"
                           yFract="0.00262678"
                           z3="6.36633"
                           zFract="0.2865135"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.23193"
                           xFract="0.50141351"
                           y3="2.09158"
                           yFract="0.24781754"
                           z3="4.1689"
                           zFract="0.18761926"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.11723"
                           xFract="0.25085664"
                           y3="-0.00767"
                           yFract="-0.00090877"
                           z3="8.44983"
                           zFract="0.38028038"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.12658"
                           xFract="0.25196445"
                           y3="6.30858"
                           yFract="0.74746209"
                           z3="6.32769"
                           zFract="0.28477453"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.06685"
                           xFract="0.00792062"
                           y3="6.34052"
                           yFract="0.75124645"
                           z3="8.38848"
                           zFract="0.37751935"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12819"
                           xFract="0.25215521"
                           y3="4.20866"
                           yFract="0.4986564"
                           z3="4.16079"
                           zFract="0.18725428"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.22608"
                           xFract="0.50072038"
                           y3="6.32005"
                           yFract="0.74882109"
                           z3="4.23466"
                           zFract="0.19057876"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.32613"
                           xFract="0.74954147"
                           y3="0.00996"
                           yFract="0.00118009"
                           z3="4.21427"
                           zFract="0.18966112"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.00068"
                           xFract="-0.00008057"
                           y3="6.33411"
                           yFract="0.75048697"
                           z3="4.22286"
                           zFract="0.1900477"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3447"
                           xFract="0.75174171"
                           y3="-0.04277"
                           yFract="-0.00506754"
                           z3="8.35699"
                           zFract="0.37610216"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.32589"
                           xFract="0.74951303"
                           y3="4.27112"
                           yFract="0.50605687"
                           z3="8.38733"
                           zFract="0.3774676"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.18964"
                           xFract="0.49640284"
                           y3="0.02395"
                           yFract="0.00283768"
                           z3="6.35167"
                           zFract="0.28585374"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.11973"
                           xFract="0.25115284"
                           y3="2.14418"
                           yFract="0.25404976"
                           z3="6.31738"
                           zFract="0.28431053"/>
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                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.32089"
                           xFract="0.74892062"
                           y3="4.22579"
                           yFract="0.50068602"
                           z3="4.20943"
                           zFract="0.18944329"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.10233"
                           xFract="0.24909123"
                           y3="4.19836"
                           yFract="0.49743602"
                           z3="8.62115"
                           zFract="0.38799055"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.17124"
                           xFract="0.49422275"
                           y3="4.16735"
                           yFract="0.49376185"
                           z3="6.39128"
                           zFract="0.28763636"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.11745"
                           xFract="0.48784953"
                           y3="2.14039"
                           yFract="0.25360071"
                           z3="8.55049"
                           zFract="0.38481053"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.27376"
                           xFract="0.74333649"
                           y3="2.13268"
                           yFract="0.2526872"
                           z3="6.18731"
                           zFract="0.2784568"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.10452"
                           xFract="0.01238389"
                           y3="2.12656"
                           yFract="0.25196209"
                           z3="8.60825"
                           zFract="0.38740999"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11203"
                           xFract="0.25024052"
                           y3="-0.00825"
                           yFract="-0.00097749"
                           z3="4.24804"
                           zFract="0.19118092"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.0092"
                           xFract="-0.00109005"
                           y3="2.12463"
                           yFract="0.25173341"
                           z3="4.19746"
                           zFract="0.18890459"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.30876"
                           xFract="0.74748341"
                           y3="6.3227"
                           yFract="0.74913507"
                           z3="6.29049"
                           zFract="0.28310036"/>
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                           id="a39"
                           x3="0.05378"
                           xFract="0.00637204"
                           y3="4.16848"
                           yFract="0.49389573"
                           z3="6.39141"
                           zFract="0.28764221"/>
                     <atom elementType="Zn"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.1801"
                           xFract="0.49527251"
                           y3="6.3441"
                           yFract="0.75167062"
                           z3="8.43099"
                           zFract="0.37943249"/>
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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="-0.03795"
                           xFract="-0.00449645"
                           y3="2.07721"
                           yFract="0.24611493"
                           z3="6.24101"
                           zFract="0.28087354"/>
                     <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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                           xFract="0.24610545"
                           y3="0.00222"
                           yFract="0.00026303"
                           z3="6.4048"
                           zFract="0.28824482"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00072393"
                           y3="-0.02348"
                           yFract="-0.00278199"
                           z3="4.25525"
                           zFract="0.1915054"/>
                     <atom elementType="O"
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                           x3="0.04093"
                           xFract="0.00484953"
                           y3="-0.00083"
                           yFract="-0.00009834"
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                           zFract="0.38214806"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25417062"
                           y3="2.09971"
                           yFract="0.24878081"
                           z3="4.19146"
                           zFract="0.18863456"/>
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                           xFract="0.24982346"
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                           yFract="0.24234834"
                           z3="8.43069"
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                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a53" order="S"/>
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                     <bond atomRefs2="a24 a62" order="S"/>
                     <bond atomRefs2="a24 a66" order="S"/>
                     <bond atomRefs2="a24 a69" order="S"/>
                     <bond atomRefs2="a25 a68" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
                     <bond atomRefs2="a25 a78" order="S"/>
                     <bond atomRefs2="a26 a77" order="S"/>
                     <bond atomRefs2="a26 a78" order="S"/>
                     <bond atomRefs2="a26 a75" order="S"/>
                     <bond atomRefs2="a26 a53" order="S"/>
                     <bond atomRefs2="a26 a65" order="S"/>
                     <bond atomRefs2="a27 a69" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a27 a66" order="S"/>
                     <bond atomRefs2="a27 a49" order="S"/>
                     <bond atomRefs2="a27 a76" order="S"/>
                     <bond atomRefs2="a28 a58" order="S"/>
                     <bond atomRefs2="a28 a78" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a55" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a29 a75" order="S"/>
                     <bond atomRefs2="a30 a79" order="S"/>
                     <bond atomRefs2="a30 a74" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a30 a59" order="S"/>
                     <bond atomRefs2="a31 a51" order="S"/>
                     <bond atomRefs2="a31 a48" order="S"/>
                     <bond atomRefs2="a31 a68" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a34 a66" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a47" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a38 a81" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.18">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.32722"
                           xFract="0.74967062"
                           y3="2.10732"
                           yFract="0.24968246"
                           z3="9.85157"
                           zFract="0.44336499"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.01832"
                           xFract="0.00217062"
                           y3="0.02553"
                           yFract="0.00302488"
                           z3="6.36568"
                           zFract="0.28648425"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.23287"
                           xFract="0.50152488"
                           y3="2.08968"
                           yFract="0.24759242"
                           z3="4.16975"
                           zFract="0.18765752"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.11922"
                           xFract="0.25109242"
                           y3="-0.00508"
                           yFract="-0.0006019"
                           z3="8.45338"
                           zFract="0.38044014"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.12578"
                           xFract="0.25186967"
                           y3="6.30843"
                           yFract="0.74744431"
                           z3="6.32555"
                           zFract="0.28467822"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.06215"
                           xFract="0.00736374"
                           y3="6.34332"
                           yFract="0.7515782"
                           z3="8.39006"
                           zFract="0.37759046"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12896"
                           xFract="0.25224645"
                           y3="4.20916"
                           yFract="0.49871564"
                           z3="4.16623"
                           zFract="0.1874991"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2265"
                           xFract="0.50077014"
                           y3="6.32128"
                           yFract="0.74896682"
                           z3="4.23445"
                           zFract="0.19056931"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.32772"
                           xFract="0.74972986"
                           y3="0.0103"
                           yFract="0.00122038"
                           z3="4.21205"
                           zFract="0.18956121"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.00069"
                           xFract="-0.00008175"
                           y3="6.33552"
                           yFract="0.75065403"
                           z3="4.22395"
                           zFract="0.19009676"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.34699"
                           xFract="0.75201303"
                           y3="-0.03179"
                           yFract="-0.00376659"
                           z3="8.36412"
                           zFract="0.37642304"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.32664"
                           xFract="0.7496019"
                           y3="4.26323"
                           yFract="0.50512204"
                           z3="8.39354"
                           zFract="0.37774707"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.18802"
                           xFract="0.4962109"
                           y3="0.02577"
                           yFract="0.00305332"
                           z3="6.35314"
                           zFract="0.28591989"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.11911"
                           xFract="0.25107938"
                           y3="2.14044"
                           yFract="0.25360664"
                           z3="6.31863"
                           zFract="0.28436679"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.32332"
                           xFract="0.74920853"
                           y3="4.22602"
                           yFract="0.50071327"
                           z3="4.21013"
                           zFract="0.1894748"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.10321"
                           xFract="0.2491955"
                           y3="4.19821"
                           yFract="0.49741825"
                           z3="8.63212"
                           zFract="0.38848425"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.16889"
                           xFract="0.49394431"
                           y3="4.16469"
                           yFract="0.49344668"
                           z3="6.39535"
                           zFract="0.28781953"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.12542"
                           xFract="0.48879384"
                           y3="2.13829"
                           yFract="0.2533519"
                           z3="8.56364"
                           zFract="0.38540234"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.26913"
                           xFract="0.74278791"
                           y3="2.13576"
                           yFract="0.25305213"
                           z3="6.18803"
                           zFract="0.2784892"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.09797"
                           xFract="0.01160782"
                           y3="2.12543"
                           yFract="0.2518282"
                           z3="8.62388"
                           zFract="0.38811341"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10908"
                           xFract="0.249891"
                           y3="-0.01079"
                           yFract="-0.00127844"
                           z3="4.24858"
                           zFract="0.19120522"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.01252"
                           xFract="-0.00148341"
                           y3="2.12312"
                           yFract="0.2515545"
                           z3="4.19818"
                           zFract="0.18893699"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.30946"
                           xFract="0.74756635"
                           y3="6.32188"
                           yFract="0.74903791"
                           z3="6.29191"
                           zFract="0.28316427"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.05582"
                           xFract="0.00661374"
                           y3="4.16487"
                           yFract="0.49346801"
                           z3="6.39613"
                           zFract="0.28785464"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.18847"
                           xFract="0.49626422"
                           y3="6.34627"
                           yFract="0.75192773"
                           z3="8.43023"
                           zFract="0.37939829"/>
                     <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="-0.04929"
                           xFract="-0.00584005"
                           y3="2.08128"
                           yFract="0.24659716"
                           z3="6.24264"
                           zFract="0.28094689"/>
                     <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="2.07706"
                           xFract="0.24609716"
                           y3="0.00223"
                           yFract="0.00026422"
                           z3="6.40331"
                           zFract="0.28817777"/>
                     <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"
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                           xFract="-0.00034479"
                           y3="-0.01971"
                           yFract="-0.00233531"
                           z3="4.25405"
                           zFract="0.1914514"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="0.00518839"
                           y3="0.00367"
                           yFract="0.00043483"
                           z3="8.49469"
                           zFract="0.38229928"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2537654"
                           y3="2.1031"
                           yFract="0.24918246"
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                           zFract="0.18854365"/>
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                           xFract="0.24991943"
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                           yFract="0.2417346"
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                           zFract="0.37940234"/>
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           xFract="0.50045024"
                           y3="2.0238"
                           yFract="0.23978673"
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                           zFract="0.27930378"/>
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                           xFract="0.7500"
                           y3="0.0000"
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                           zFract="0.09495005"/>
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                           yFract="0.00622156"
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                           xFract="0.5000"
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                           yFract="0.0000"
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                           yFract="0.00105095"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.7439763"
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                           yFract="0.24007227"
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                           xFract="0.75068009"
                           y3="2.11241"
                           yFract="0.25028555"
                           z3="8.87899"
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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="0.00475237"
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                           yFract="0.75316588"
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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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                           xFract="0.25007464"
                           y3="4.21826"
                           yFract="0.49979384"
                           z3="6.22248"
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                           xFract="0.0000"
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                           yFract="0.5000"
                           z3="0.0000"
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                     <atom elementType="O"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.19">
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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="0.74922867"
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                           z3="9.92767"
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                           yFract="0.0039763"
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                           y3="2.0936"
                           yFract="0.24805687"
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                           xFract="0.5000"
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                           y3="2.1100"
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                           y3="0.00845"
                           yFract="0.00100118"
                           z3="8.45065"
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                           yFract="0.74732109"
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                           yFract="0.0000"
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                           z3="0.0000"
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                           z3="2.10979"
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                           xFract="0.00636019"
                           y3="6.34724"
                           yFract="0.75204265"
                           z3="8.38956"
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                           y3="4.20784"
                           yFract="0.49855924"
                           z3="4.18646"
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                           z3="0.0000"
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                           y3="6.31844"
                           yFract="0.74863033"
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                           y3="0.0128"
                           yFract="0.00151659"
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                           yFract="0.75038744"
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                           xFract="0.75235664"
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                           y3="4.25552"
                           yFract="0.50420853"
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                           y3="0.03298"
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                           z3="6.35264"
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                           y3="2.13237"
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                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74978199"
                           y3="4.22453"
                           yFract="0.50053673"
                           z3="4.21155"
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="4.19688"
                           yFract="0.49726066"
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                           y3="4.16468"
                           yFract="0.4934455"
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                           y3="4.2200"
                           yFract="0.5000"
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                           zFract="0.0000"/>
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                           y3="2.13149"
                           yFract="0.25254621"
                           z3="8.58037"
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                           xFract="0.74250592"
                           y3="2.13876"
                           yFract="0.25340758"
                           z3="6.19509"
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                           xFract="0.7500"
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                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.20">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="6.32257"
                           xFract="0.74911967"
                           y3="2.1038"
                           yFract="0.2492654"
                           z3="9.94634"
                           zFract="0.44763006"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.01017"
                           xFract="0.00120498"
                           y3="0.03553"
                           yFract="0.00420972"
                           z3="6.36305"
                           zFract="0.28636589"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.23053"
                           xFract="0.50124763"
                           y3="2.09457"
                           yFract="0.2481718"
                           z3="4.19179"
                           zFract="0.18864941"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.12287"
                           xFract="0.25152488"
                           y3="0.01176"
                           yFract="0.00139336"
                           z3="8.44998"
                           zFract="0.38028713"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.12284"
                           xFract="0.25152133"
                           y3="6.30714"
                           yFract="0.74729147"
                           z3="6.33473"
                           zFract="0.28509136"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0516"
                           xFract="0.00611374"
                           y3="6.3482"
                           yFract="0.7521564"
                           z3="8.38944"
                           zFract="0.37756256"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.13062"
                           xFract="0.25244313"
                           y3="4.20752"
                           yFract="0.49852133"
                           z3="4.19143"
                           zFract="0.18863321"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.22958"
                           xFract="0.50113507"
                           y3="6.31775"
                           yFract="0.74854858"
                           z3="4.23341"
                           zFract="0.1905225"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33263"
                           xFract="0.75031161"
                           y3="0.01341"
                           yFract="0.00158886"
                           z3="4.20906"
                           zFract="0.18942664"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.00348"
                           xFract="-0.00041232"
                           y3="6.33272"
                           yFract="0.75032227"
                           z3="4.22525"
                           zFract="0.19015527"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3506"
                           xFract="0.75244076"
                           y3="-0.01512"
                           yFract="-0.00179147"
                           z3="8.36913"
                           zFract="0.37664851"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.32655"
                           xFract="0.74959123"
                           y3="4.25362"
                           yFract="0.50398341"
                           z3="8.39531"
                           zFract="0.37782673"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.19028"
                           xFract="0.49647867"
                           y3="0.03475"
                           yFract="0.0041173"
                           z3="6.35252"
                           zFract="0.28589199"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.11545"
                           xFract="0.25064573"
                           y3="2.13039"
                           yFract="0.25241588"
                           z3="6.33586"
                           zFract="0.28514221"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.32934"
                           xFract="0.7499218"
                           y3="4.22416"
                           yFract="0.50049289"
                           z3="4.21189"
                           zFract="0.18955401"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.11117"
                           xFract="0.25013863"
                           y3="4.19655"
                           yFract="0.49722156"
                           z3="8.64244"
                           zFract="0.38894869"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.16891"
                           xFract="0.49394668"
                           y3="4.16468"
                           yFract="0.4934455"
                           z3="6.39847"
                           zFract="0.28795995"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.1294"
                           xFract="0.4892654"
                           y3="2.12982"
                           yFract="0.25234834"
                           z3="8.58448"
                           zFract="0.38634023"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.26617"
                           xFract="0.7424372"
                           y3="2.13949"
                           yFract="0.25349408"
                           z3="6.19682"
                           zFract="0.27888479"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.09975"
                           xFract="0.01181872"
                           y3="2.11792"
                           yFract="0.25093839"
                           z3="8.64355"
                           zFract="0.38899865"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a36"
                           x3="2.10158"
                           xFract="0.24900237"
                           y3="-0.01141"
                           yFract="-0.0013519"
                           z3="4.24106"
                           zFract="0.19086679"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.02089"
                           xFract="-0.00247512"
                           y3="2.1206"
                           yFract="0.25125592"
                           z3="4.21299"
                           zFract="0.18960351"/>
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                           xFract="0.74828318"
                           y3="6.31929"
                           yFract="0.74873104"
                           z3="6.30223"
                           zFract="0.28362871"/>
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                           id="a39"
                           x3="0.05514"
                           xFract="0.00653318"
                           y3="4.16143"
                           yFract="0.49306043"
                           z3="6.39744"
                           zFract="0.28791359"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a41"
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                           xFract="0.4984763"
                           y3="6.34632"
                           yFract="0.75193365"
                           z3="8.42788"
                           zFract="0.37929253"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                           xFract="-0.0083045"
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                           yFract="0.24748104"
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.0000"
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                           zFract="0.0000"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <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>
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                           x3="6.32012"
                           xFract="0.74882938"
                           y3="2.10299"
                           yFract="0.24916943"
                           z3="10.00579"
                           zFract="0.45030558"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.00674"
                           xFract="0.00079858"
                           y3="0.0362"
                           yFract="0.0042891"
                           z3="6.36553"
                           zFract="0.2864775"/>
                     <atom elementType="Ni"
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                           x3="4.22782"
                           xFract="0.50092654"
                           y3="2.09873"
                           yFract="0.24866469"
                           z3="4.19649"
                           zFract="0.18886094"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.12305"
                           xFract="0.25154621"
                           y3="0.01359"
                           yFract="0.00161019"
                           z3="8.44638"
                           zFract="0.38012511"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1234"
                           xFract="0.25158768"
                           y3="6.30773"
                           yFract="0.74736137"
                           z3="6.34296"
                           zFract="0.28546175"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.05161"
                           xFract="0.00611493"
                           y3="6.34845"
                           yFract="0.75218602"
                           z3="8.38919"
                           zFract="0.37755131"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.13073"
                           xFract="0.25245616"
                           y3="4.20579"
                           yFract="0.49831635"
                           z3="4.1922"
                           zFract="0.18866787"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.23122"
                           xFract="0.50132938"
                           y3="6.31495"
                           yFract="0.74821682"
                           z3="4.23411"
                           zFract="0.19055401"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33213"
                           xFract="0.75025237"
                           y3="0.01359"
                           yFract="0.00161019"
                           z3="4.21232"
                           zFract="0.18957336"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.00475"
                           xFract="-0.0005628"
                           y3="6.32887"
                           yFract="0.74986611"
                           z3="4.22572"
                           zFract="0.19017642"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.35103"
                           xFract="0.75249171"
                           y3="-0.00805"
                           yFract="-0.00095379"
                           z3="8.37491"
                           zFract="0.37690864"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.32714"
                           xFract="0.74966114"
                           y3="4.24929"
                           yFract="0.50347038"
                           z3="8.40536"
                           zFract="0.37827903"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.19461"
                           xFract="0.49699171"
                           y3="0.03347"
                           yFract="0.00396564"
                           z3="6.35101"
                           zFract="0.28582403"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1132"
                           xFract="0.25037915"
                           y3="2.12979"
                           yFract="0.25234479"
                           z3="6.34428"
                           zFract="0.28552115"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.32957"
                           xFract="0.74994905"
                           y3="4.22349"
                           yFract="0.50041351"
                           z3="4.21544"
                           zFract="0.18971377"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.11338"
                           xFract="0.25040047"
                           y3="4.19787"
                           yFract="0.49737796"
                           z3="8.64192"
                           zFract="0.38892529"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.17153"
                           xFract="0.49425711"
                           y3="4.16774"
                           yFract="0.49380806"
                           z3="6.39859"
                           zFract="0.28796535"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.12993"
                           xFract="0.4893282"
                           y3="2.12706"
                           yFract="0.25202133"
                           z3="8.59373"
                           zFract="0.38675653"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.26634"
                           xFract="0.74245735"
                           y3="2.14052"
                           yFract="0.25361611"
                           z3="6.20918"
                           zFract="0.27944104"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.10242"
                           xFract="0.01213507"
                           y3="2.11624"
                           yFract="0.25073934"
                           z3="8.65066"
                           zFract="0.38931863"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10201"
                           xFract="0.24905332"
                           y3="-0.00999"
                           yFract="-0.00118365"
                           z3="4.23595"
                           zFract="0.19063681"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.02271"
                           xFract="-0.00269076"
                           y3="2.1222"
                           yFract="0.2514455"
                           z3="4.21765"
                           zFract="0.18981323"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.31793"
                           xFract="0.74856991"
                           y3="6.31865"
                           yFract="0.74865521"
                           z3="6.30623"
                           zFract="0.28380873"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.05374"
                           xFract="0.0063673"
                           y3="4.16374"
                           yFract="0.49333412"
                           z3="6.39855"
                           zFract="0.28796355"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.20873"
                           xFract="0.49866469"
                           y3="6.34643"
                           yFract="0.75194668"
                           z3="8.42532"
                           zFract="0.37917732"/>
                     <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="-0.07204"
                           xFract="-0.00853555"
                           y3="2.0902"
                           yFract="0.24765403"
                           z3="6.25762"
                           zFract="0.28162106"/>
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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="2.08271"
                           xFract="0.24676659"
                           y3="-0.00162"
                           yFract="-0.00019194"
                           z3="6.39877"
                           zFract="0.28797345"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a24 a62" order="S"/>
                     <bond atomRefs2="a24 a66" order="S"/>
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                     <bond atomRefs2="a26 a78" order="S"/>
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                     <bond atomRefs2="a27 a69" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a27 a66" order="S"/>
                     <bond atomRefs2="a27 a49" order="S"/>
                     <bond atomRefs2="a27 a76" order="S"/>
                     <bond atomRefs2="a28 a58" order="S"/>
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                     <bond atomRefs2="a29 a60" order="S"/>
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                     <bond atomRefs2="a30 a79" order="S"/>
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                     <bond atomRefs2="a30 a59" order="S"/>
                     <bond atomRefs2="a31 a51" order="S"/>
                     <bond atomRefs2="a31 a48" order="S"/>
                     <bond atomRefs2="a31 a68" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
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                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a34 a66" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
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                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a47" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a38 a81" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.23">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.31954"
                           xFract="0.74876066"
                           y3="2.10369"
                           yFract="0.24925237"
                           z3="10.00928"
                           zFract="0.45046265"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00571"
                           xFract="0.00067654"
                           y3="0.03472"
                           yFract="0.00411374"
                           z3="6.36812"
                           zFract="0.28659406"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22638"
                           xFract="0.50075592"
                           y3="2.10092"
                           yFract="0.24892417"
                           z3="4.19613"
                           zFract="0.18884473"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.12258"
                           xFract="0.25149052"
                           y3="0.01186"
                           yFract="0.00140521"
                           z3="8.44415"
                           zFract="0.38002475"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.12444"
                           xFract="0.2517109"
                           y3="6.30849"
                           yFract="0.74745142"
                           z3="6.34753"
                           zFract="0.28566742"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.05369"
                           xFract="0.00636137"
                           y3="6.3477"
                           yFract="0.75209716"
                           z3="8.38936"
                           zFract="0.37755896"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.13044"
                           xFract="0.2524218"
                           y3="4.20477"
                           yFract="0.4981955"
                           z3="4.18788"
                           zFract="0.18847345"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.23181"
                           xFract="0.50139929"
                           y3="6.31359"
                           yFract="0.74805569"
                           z3="4.2350"
                           zFract="0.19059406"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33078"
                           xFract="0.75009242"
                           y3="0.0134"
                           yFract="0.00158768"
                           z3="4.21579"
                           zFract="0.18972952"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.0051"
                           xFract="-0.00060427"
                           y3="6.3265"
                           yFract="0.74958531"
                           z3="4.22601"
                           zFract="0.19018947"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.35058"
                           xFract="0.75243839"
                           y3="-0.00531"
                           yFract="-0.00062915"
                           z3="8.37966"
                           zFract="0.37712241"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.32775"
                           xFract="0.74973341"
                           y3="4.24756"
                           yFract="0.5032654"
                           z3="8.41507"
                           zFract="0.37871602"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.19769"
                           xFract="0.49735664"
                           y3="0.03102"
                           yFract="0.00367536"
                           z3="6.3501"
                           zFract="0.28578308"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.11208"
                           xFract="0.25024645"
                           y3="2.1313"
                           yFract="0.2525237"
                           z3="6.34794"
                           zFract="0.28568587"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3285"
                           xFract="0.74982227"
                           y3="4.22324"
                           yFract="0.50038389"
                           z3="4.21839"
                           zFract="0.18984653"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.11357"
                           xFract="0.25042299"
                           y3="4.19928"
                           yFract="0.49754502"
                           z3="8.63948"
                           zFract="0.38881548"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.17372"
                           xFract="0.49451659"
                           y3="4.17017"
                           yFract="0.49409597"
                           z3="6.39839"
                           zFract="0.28795635"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.12983"
                           xFract="0.48931635"
                           y3="2.12647"
                           yFract="0.25195142"
                           z3="8.59795"
                           zFract="0.38694644"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.26679"
                           xFract="0.74251066"
                           y3="2.1406"
                           yFract="0.25362559"
                           z3="6.2185"
                           zFract="0.27986049"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.10403"
                           xFract="0.01232583"
                           y3="2.11654"
                           yFract="0.25077488"
                           z3="8.65345"
                           zFract="0.38944419"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10384"
                           xFract="0.24927014"
                           y3="-0.00877"
                           yFract="-0.0010391"
                           z3="4.23348"
                           zFract="0.19052565"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.02271"
                           xFract="-0.00269076"
                           y3="2.12378"
                           yFract="0.2516327"
                           z3="4.21886"
                           zFract="0.18986769"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.31877"
                           xFract="0.74866943"
                           y3="6.31855"
                           yFract="0.74864336"
                           z3="6.30791"
                           zFract="0.28388434"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.05259"
                           xFract="0.00623104"
                           y3="4.16641"
                           yFract="0.49365047"
                           z3="6.39967"
                           zFract="0.28801395"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.2066"
                           xFract="0.49841232"
                           y3="6.34659"
                           yFract="0.75196564"
                           z3="8.42373"
                           zFract="0.37910576"/>
                     <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="-0.06962"
                           xFract="-0.00824882"
                           y3="2.08999"
                           yFract="0.24762915"
                           z3="6.26311"
                           zFract="0.28186814"/>
                     <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="2.0819"
                           xFract="0.24667062"
                           y3="-0.00148"
                           yFract="-0.00017536"
                           z3="6.39842"
                           zFract="0.2879577"/>
                     <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="-0.00564"
                           xFract="-0.00066825"
                           y3="-0.02315"
                           yFract="-0.00274289"
                           z3="4.25116"
                           zFract="0.19132133"/>
                     <atom elementType="O"
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                           xFract="0.00365995"
                           y3="0.0142"
                           yFract="0.00168246"
                           z3="8.50414"
                           zFract="0.38272457"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25227133"
                           y3="2.11986"
                           yFract="0.25116825"
                           z3="4.19823"
                           zFract="0.18893924"/>
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                           xFract="0.24999526"
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                           yFract="0.24129502"
                           z3="8.4345"
                           zFract="0.37959046"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50005095"
                           y3="2.0291"
                           yFract="0.24041469"
                           z3="6.21391"
                           zFract="0.27965392"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74964336"
                           y3="0.07396"
                           yFract="0.00876303"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.49959242"
                           y3="-0.03094"
                           yFract="-0.00366588"
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                           zFract="0.19089829"/>
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                           xFract="0.49920735"
                           y3="0.03138"
                           yFract="0.00371801"
                           z3="8.48204"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="6.28976"
                           xFract="0.74523223"
                           y3="2.02054"
                           yFract="0.23940047"
                           z3="4.02707"
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                     <atom elementType="O"
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                           x3="6.34348"
                           xFract="0.75159716"
                           y3="2.12718"
                           yFract="0.25203555"
                           z3="9.02295"
                           zFract="0.40607336"/>
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
                     <atom elementType="O"
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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 a42" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a81" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.25">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.3161"
                           xFract="0.74835308"
                           y3="2.10522"
                           yFract="0.24943365"
                           z3="10.07706"
                           zFract="0.45351305"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00236"
                           xFract="0.00027962"
                           y3="0.0313"
                           yFract="0.00370853"
                           z3="6.37542"
                           zFract="0.28692259"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22334"
                           xFract="0.50039573"
                           y3="2.10835"
                           yFract="0.2498045"
                           z3="4.20215"
                           zFract="0.18911566"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.12308"
                           xFract="0.25154976"
                           y3="0.01277"
                           yFract="0.00151303"
                           z3="8.43675"
                           zFract="0.37969172"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.12655"
                           xFract="0.2519609"
                           y3="6.31081"
                           yFract="0.7477263"
                           z3="6.36024"
                           zFract="0.28623942"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.05797"
                           xFract="0.00686848"
                           y3="6.34622"
                           yFract="0.7519218"
                           z3="8.3916"
                           zFract="0.37765977"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12954"
                           xFract="0.25231517"
                           y3="4.20167"
                           yFract="0.4978282"
                           z3="4.18227"
                           zFract="0.18822097"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.23321"
                           xFract="0.50156517"
                           y3="6.30974"
                           yFract="0.74759953"
                           z3="4.23868"
                           zFract="0.19075968"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.32825"
                           xFract="0.74979265"
                           y3="0.01627"
                           yFract="0.00192773"
                           z3="4.22799"
                           zFract="0.19027858"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.00587"
                           xFract="-0.0006955"
                           y3="6.32066"
                           yFract="0.74889336"
                           z3="4.22799"
                           zFract="0.19027858"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.34865"
                           xFract="0.75220972"
                           y3="0.00734"
                           yFract="0.00086967"
                           z3="8.40216"
                           zFract="0.37813501"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.32985"
                           xFract="0.74998223"
                           y3="4.24049"
                           yFract="0.50242773"
                           z3="8.45715"
                           zFract="0.38060981"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.20729"
                           xFract="0.49849408"
                           y3="0.02938"
                           yFract="0.00348104"
                           z3="6.3492"
                           zFract="0.28574257"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.10814"
                           xFract="0.24977962"
                           y3="2.13468"
                           yFract="0.25292417"
                           z3="6.36437"
                           zFract="0.28642529"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.32551"
                           xFract="0.74946801"
                           y3="4.22116"
                           yFract="0.50013744"
                           z3="4.23089"
                           zFract="0.19040909"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.11611"
                           xFract="0.25072393"
                           y3="4.20263"
                           yFract="0.49794194"
                           z3="8.63192"
                           zFract="0.38847525"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.18121"
                           xFract="0.49540403"
                           y3="4.17728"
                           yFract="0.49493839"
                           z3="6.40022"
                           zFract="0.2880387"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.13072"
                           xFract="0.4894218"
                           y3="2.12287"
                           yFract="0.25152488"
                           z3="8.61948"
                           zFract="0.38791539"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.26604"
                           xFract="0.7424218"
                           y3="2.14047"
                           yFract="0.25361019"
                           z3="6.25724"
                           zFract="0.28160396"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.10889"
                           xFract="0.01290166"
                           y3="2.11734"
                           yFract="0.25086967"
                           z3="8.67082"
                           zFract="0.39022592"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10784"
                           xFract="0.24974408"
                           y3="-0.00509"
                           yFract="-0.00060308"
                           z3="4.22648"
                           zFract="0.19021062"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.02528"
                           xFract="-0.00299526"
                           y3="2.12639"
                           yFract="0.25194194"
                           z3="4.22953"
                           zFract="0.19034788"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.32311"
                           xFract="0.74918365"
                           y3="6.31723"
                           yFract="0.74848697"
                           z3="6.31975"
                           zFract="0.28441719"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.04751"
                           xFract="0.00562915"
                           y3="4.17522"
                           yFract="0.49469431"
                           z3="6.40591"
                           zFract="0.28829478"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.20512"
                           xFract="0.49823697"
                           y3="6.34689"
                           yFract="0.75200118"
                           z3="8.41979"
                           zFract="0.37892844"/>
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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="-0.06456"
                           xFract="-0.00764929"
                           y3="2.09087"
                           yFract="0.24773341"
                           z3="6.28407"
                           zFract="0.28281143"/>
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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="2.07919"
                           xFract="0.24634953"
                           y3="-0.00205"
                           yFract="-0.00024289"
                           z3="6.39786"
                           zFract="0.28793249"/>
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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="-0.00944"
                           xFract="-0.00111848"
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                           yFract="-0.00378436"
                           z3="4.25728"
                           zFract="0.19159676"/>
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                           xFract="0.00249763"
                           y3="0.01259"
                           yFract="0.00149171"
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                           xFract="0.2500"
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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"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.26">
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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="0.74832938"
                           y3="2.1064"
                           yFract="0.24957346"
                           z3="10.09288"
                           zFract="0.45422502"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.00524"
                           xFract="0.00062085"
                           y3="0.02996"
                           yFract="0.00354976"
                           z3="6.37487"
                           zFract="0.28689784"/>
                     <atom elementType="Ni"
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                           x3="4.22714"
                           xFract="0.50084597"
                           y3="2.10708"
                           yFract="0.24965403"
                           z3="4.20665"
                           zFract="0.18931818"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.12527"
                           xFract="0.25180924"
                           y3="0.01771"
                           yFract="0.00209834"
                           z3="8.4374"
                           zFract="0.37972097"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.12559"
                           xFract="0.25184716"
                           y3="6.31111"
                           yFract="0.74776185"
                           z3="6.35369"
                           zFract="0.28594464"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.05772"
                           xFract="0.00683886"
                           y3="6.34606"
                           yFract="0.75190284"
                           z3="8.39501"
                           zFract="0.37781323"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12891"
                           xFract="0.25224052"
                           y3="4.20256"
                           yFract="0.49793365"
                           z3="4.18705"
                           zFract="0.18843609"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.23117"
                           xFract="0.50132346"
                           y3="6.31208"
                           yFract="0.74787678"
                           z3="4.2406"
                           zFract="0.19084608"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.32949"
                           xFract="0.74993957"
                           y3="0.02135"
                           yFract="0.00252962"
                           z3="4.23128"
                           zFract="0.19042664"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.00418"
                           xFract="-0.00049526"
                           y3="6.32473"
                           yFract="0.74937559"
                           z3="4.22955"
                           zFract="0.19034878"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.34649"
                           xFract="0.75195379"
                           y3="0.00863"
                           yFract="0.00102251"
                           z3="8.41428"
                           zFract="0.37868047"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.33033"
                           xFract="0.7500391"
                           y3="4.24095"
                           yFract="0.50248223"
                           z3="8.47797"
                           zFract="0.3815468"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.20624"
                           xFract="0.49836967"
                           y3="0.03697"
                           yFract="0.00438033"
                           z3="6.35295"
                           zFract="0.28591134"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.10873"
                           xFract="0.24984953"
                           y3="2.13578"
                           yFract="0.2530545"
                           z3="6.36676"
                           zFract="0.28653285"/>
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                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.32406"
                           xFract="0.74929621"
                           y3="4.21957"
                           yFract="0.49994905"
                           z3="4.23609"
                           zFract="0.19064311"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.11651"
                           xFract="0.25077133"
                           y3="4.20139"
                           yFract="0.49779502"
                           z3="8.62878"
                           zFract="0.38833393"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.18217"
                           xFract="0.49551777"
                           y3="4.17618"
                           yFract="0.49480806"
                           z3="6.40375"
                           zFract="0.28819757"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.13176"
                           xFract="0.48954502"
                           y3="2.12286"
                           yFract="0.2515237"
                           z3="8.62705"
                           zFract="0.38825608"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.26302"
                           xFract="0.74206398"
                           y3="2.13858"
                           yFract="0.25338626"
                           z3="6.27081"
                           zFract="0.28221467"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a31"
                           x3="0.1075"
                           xFract="0.01273697"
                           y3="2.11993"
                           yFract="0.25117654"
                           z3="8.67954"
                           zFract="0.39061836"/>
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                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1074"
                           xFract="0.24969194"
                           y3="-0.00529"
                           yFract="-0.00062678"
                           z3="4.23071"
                           zFract="0.19040099"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.02698"
                           xFract="-0.00319668"
                           y3="2.12297"
                           yFract="0.25153673"
                           z3="4.23626"
                           zFract="0.19065077"/>
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                           id="a38"
                           x3="6.32389"
                           xFract="0.74927607"
                           y3="6.31634"
                           yFract="0.74838152"
                           z3="6.32762"
                           zFract="0.28477138"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.04516"
                           xFract="0.00535071"
                           y3="4.17713"
                           yFract="0.49492062"
                           z3="6.41063"
                           zFract="0.2885072"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.20792"
                           xFract="0.49856872"
                           y3="6.34668"
                           yFract="0.7519763"
                           z3="8.42243"
                           zFract="0.37904725"/>
                     <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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                           x3="-0.06202"
                           xFract="-0.00734834"
                           y3="2.09101"
                           yFract="0.24775"
                           z3="6.28805"
                           zFract="0.28299055"/>
                     <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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                     <bond atomRefs2="a27 a64" order="S"/>
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                     <bond atomRefs2="a31 a48" order="S"/>
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                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a34 a66" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
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                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a47" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a81" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.28">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.31554"
                           xFract="0.74828673"
                           y3="2.10695"
                           yFract="0.24963863"
                           z3="10.11701"
                           zFract="0.45531098"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00743"
                           xFract="0.00088033"
                           y3="0.0292"
                           yFract="0.00345972"
                           z3="6.37523"
                           zFract="0.28691404"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.23011"
                           xFract="0.50119787"
                           y3="2.10591"
                           yFract="0.2495154"
                           z3="4.20943"
                           zFract="0.18944329"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.12649"
                           xFract="0.25195379"
                           y3="0.0207"
                           yFract="0.00245261"
                           z3="8.4389"
                           zFract="0.37978848"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.12519"
                           xFract="0.25179976"
                           y3="6.31157"
                           yFract="0.74781635"
                           z3="6.3488"
                           zFract="0.28572457"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0580"
                           xFract="0.00687204"
                           y3="6.34649"
                           yFract="0.75195379"
                           z3="8.39841"
                           zFract="0.37796625"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12844"
                           xFract="0.25218483"
                           y3="4.20301"
                           yFract="0.49798697"
                           z3="4.19136"
                           zFract="0.18863006"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.22998"
                           xFract="0.50118246"
                           y3="6.31439"
                           yFract="0.74815047"
                           z3="4.24237"
                           zFract="0.19092574"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33036"
                           xFract="0.75004265"
                           y3="0.02422"
                           yFract="0.00286967"
                           z3="4.23343"
                           zFract="0.1905234"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.00332"
                           xFract="-0.00039336"
                           y3="6.32795"
                           yFract="0.74975711"
                           z3="4.23097"
                           zFract="0.19041269"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.34507"
                           xFract="0.75178555"
                           y3="0.00895"
                           yFract="0.00106043"
                           z3="8.42314"
                           zFract="0.37907921"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.33049"
                           xFract="0.75005806"
                           y3="4.24168"
                           yFract="0.50256872"
                           z3="8.49308"
                           zFract="0.38222682"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.20486"
                           xFract="0.49820616"
                           y3="0.04166"
                           yFract="0.00493602"
                           z3="6.35632"
                           zFract="0.28606301"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.10929"
                           xFract="0.24991588"
                           y3="2.13682"
                           yFract="0.25317773"
                           z3="6.36813"
                           zFract="0.28659451"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.32294"
                           xFract="0.74916351"
                           y3="4.21839"
                           yFract="0.49980924"
                           z3="4.24006"
                           zFract="0.19082178"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.11703"
                           xFract="0.25083294"
                           y3="4.20078"
                           yFract="0.49772275"
                           z3="8.62673"
                           zFract="0.38824167"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.18288"
                           xFract="0.4956019"
                           y3="4.17505"
                           yFract="0.49467417"
                           z3="6.40691"
                           zFract="0.28833978"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.13267"
                           xFract="0.48965284"
                           y3="2.12314"
                           yFract="0.25155687"
                           z3="8.63342"
                           zFract="0.38854275"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.26125"
                           xFract="0.74185427"
                           y3="2.13731"
                           yFract="0.25323578"
                           z3="6.28156"
                           zFract="0.28269847"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.10605"
                           xFract="0.01256517"
                           y3="2.12188"
                           yFract="0.25140758"
                           z3="8.6868"
                           zFract="0.39094509"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10726"
                           xFract="0.24967536"
                           y3="-0.00522"
                           yFract="-0.00061848"
                           z3="4.23464"
                           zFract="0.19057786"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.02829"
                           xFract="-0.0033519"
                           y3="2.12033"
                           yFract="0.25122393"
                           z3="4.24148"
                           zFract="0.19088569"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.32391"
                           xFract="0.74927844"
                           y3="6.31554"
                           yFract="0.74828673"
                           z3="6.33399"
                           zFract="0.28505806"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.04303"
                           xFract="0.00509834"
                           y3="4.17791"
                           yFract="0.49501303"
                           z3="6.41451"
                           zFract="0.28868182"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.20947"
                           xFract="0.49875237"
                           y3="6.34614"
                           yFract="0.75191232"
                           z3="8.42493"
                           zFract="0.37915977"/>
                     <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="-0.06009"
                           xFract="-0.00711967"
                           y3="2.0912"
                           yFract="0.24777251"
                           z3="6.29133"
                           zFract="0.28313816"/>
                     <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="2.07544"
                           xFract="0.24590521"
                           y3="-0.00274"
                           yFract="-0.00032464"
                           z3="6.40191"
                           zFract="0.28811476"/>
                     <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="-0.00801"
                           xFract="-0.00094905"
                           y3="-0.02866"
                           yFract="-0.00339573"
                           z3="4.26402"
                           zFract="0.19190009"/>
                     <atom elementType="O"
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                           x3="0.02253"
                           xFract="0.00266943"
                           y3="0.00491"
                           yFract="0.00058175"
                           z3="8.50415"
                           zFract="0.38272502"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25108768"
                           y3="2.1161"
                           yFract="0.25072275"
                           z3="4.21651"
                           zFract="0.18976193"/>
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                           xFract="0.24978791"
                           y3="2.04631"
                           yFract="0.24245379"
                           z3="8.45282"
                           zFract="0.38041494"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.21732"
                           xFract="0.49968246"
                           y3="2.03312"
                           yFract="0.240891"
                           z3="6.23441"
                           zFract="0.28057651"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74973578"
                           y3="0.09509"
                           yFract="0.01126659"
                           z3="6.36705"
                           zFract="0.2865459"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50012559"
                           y3="-0.02484"
                           yFract="-0.00294313"
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                           zFract="0.19141494"/>
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                           x3="4.21796"
                           xFract="0.49975829"
                           y3="0.03179"
                           yFract="0.00376659"
                           z3="8.4850"
                           zFract="0.38186319"/>
                     <atom elementType="O"
                           id="a59"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.2891"
                           xFract="0.74515403"
                           y3="2.03314"
                           yFract="0.24089336"
                           z3="4.00429"
                           zFract="0.18021107"/>
                     <atom elementType="O"
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                           x3="6.35284"
                           xFract="0.75270616"
                           y3="2.12972"
                           yFract="0.25233649"
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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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                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a47" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a81" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.30">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.31563"
                           xFract="0.74829739"
                           y3="2.10701"
                           yFract="0.24964573"
                           z3="10.12015"
                           zFract="0.4554523"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00759"
                           xFract="0.00089929"
                           y3="0.02926"
                           yFract="0.00346682"
                           z3="6.37593"
                           zFract="0.28694554"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.23039"
                           xFract="0.50123104"
                           y3="2.10581"
                           yFract="0.24950355"
                           z3="4.2094"
                           zFract="0.18944194"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.12633"
                           xFract="0.25193483"
                           y3="0.02055"
                           yFract="0.00243483"
                           z3="8.43964"
                           zFract="0.37982178"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.12542"
                           xFract="0.25182701"
                           y3="6.31179"
                           yFract="0.74784242"
                           z3="6.34858"
                           zFract="0.28571467"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0584"
                           xFract="0.00691943"
                           y3="6.34688"
                           yFract="0.7520"
                           z3="8.39933"
                           zFract="0.37800765"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1284"
                           xFract="0.25218009"
                           y3="4.20288"
                           yFract="0.49797156"
                           z3="4.19212"
                           zFract="0.18866427"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.23012"
                           xFract="0.50119905"
                           y3="6.31489"
                           yFract="0.74820972"
                           z3="4.24283"
                           zFract="0.19094644"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33035"
                           xFract="0.75004147"
                           y3="0.02396"
                           yFract="0.00283886"
                           z3="4.23362"
                           zFract="0.19053195"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.00354"
                           xFract="-0.00041943"
                           y3="6.32826"
                           yFract="0.74979384"
                           z3="4.23133"
                           zFract="0.19042889"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.34503"
                           xFract="0.75178081"
                           y3="0.00866"
                           yFract="0.00102607"
                           z3="8.42417"
                           zFract="0.37912556"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.33038"
                           xFract="0.75004502"
                           y3="4.24199"
                           yFract="0.50260545"
                           z3="8.49481"
                           zFract="0.38230468"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.20449"
                           xFract="0.49816232"
                           y3="0.04142"
                           yFract="0.00490758"
                           z3="6.35703"
                           zFract="0.28609496"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.10937"
                           xFract="0.24992536"
                           y3="2.13712"
                           yFract="0.25321327"
                           z3="6.36826"
                           zFract="0.28660036"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.32274"
                           xFract="0.74913981"
                           y3="4.21827"
                           yFract="0.49979502"
                           z3="4.24069"
                           zFract="0.19085014"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.11725"
                           xFract="0.250859"
                           y3="4.20099"
                           yFract="0.49774763"
                           z3="8.62666"
                           zFract="0.38823852"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.18307"
                           xFract="0.49562441"
                           y3="4.17483"
                           yFract="0.4946481"
                           z3="6.40761"
                           zFract="0.28837129"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.13282"
                           xFract="0.48967062"
                           y3="2.12331"
                           yFract="0.25157701"
                           z3="8.63483"
                           zFract="0.38860621"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.26143"
                           xFract="0.74187559"
                           y3="2.13728"
                           yFract="0.25323223"
                           z3="6.28354"
                           zFract="0.28278758"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.10575"
                           xFract="0.01252962"
                           y3="2.1221"
                           yFract="0.25143365"
                           z3="8.68824"
                           zFract="0.3910099"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10744"
                           xFract="0.24969668"
                           y3="-0.00498"
                           yFract="-0.00059005"
                           z3="4.2354"
                           zFract="0.19061206"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.02847"
                           xFract="-0.00337322"
                           y3="2.12008"
                           yFract="0.25119431"
                           z3="4.24223"
                           zFract="0.19091944"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.32358"
                           xFract="0.74923934"
                           y3="6.31536"
                           yFract="0.7482654"
                           z3="6.33513"
                           zFract="0.28510936"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.04252"
                           xFract="0.00503791"
                           y3="4.17767"
                           yFract="0.4949846"
                           z3="6.41523"
                           zFract="0.28871422"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.20918"
                           xFract="0.49871801"
                           y3="6.34581"
                           yFract="0.75187322"
                           z3="8.42552"
                           zFract="0.37918632"/>
                     <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="-0.05979"
                           xFract="-0.00708412"
                           y3="2.09126"
                           yFract="0.24777962"
                           z3="6.29218"
                           zFract="0.28317642"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.07554"
                           xFract="0.24591706"
                           y3="-0.00255"
                           yFract="-0.00030213"
                           z3="6.40234"
                           zFract="0.28813411"/>
                     <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="-0.00807"
                           xFract="-0.00095616"
                           y3="-0.02829"
                           yFract="-0.0033519"
                           z3="4.26439"
                           zFract="0.19191674"/>
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                           id="a48"
                           x3="0.0227"
                           xFract="0.00268957"
                           y3="0.00472"
                           yFract="0.00055924"
                           z3="8.50442"
                           zFract="0.38273717"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25110664"
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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.31">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.74833412"
                           y3="2.1071"
                           yFract="0.2496564"
                           z3="10.12647"
                           zFract="0.45573672"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.0078"
                           xFract="0.00092417"
                           y3="0.02953"
                           yFract="0.00349882"
                           z3="6.3780"
                           zFract="0.2870387"/>
                     <atom elementType="Ni"
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                           x3="4.23084"
                           xFract="0.50128436"
                           y3="2.10565"
                           yFract="0.2494846"
                           z3="4.20893"
                           zFract="0.18942079"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1257"
                           xFract="0.25186019"
                           y3="0.0197"
                           yFract="0.00233412"
                           z3="8.44168"
                           zFract="0.37991359"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.12616"
                           xFract="0.25191469"
                           y3="6.31239"
                           yFract="0.74791351"
                           z3="6.34854"
                           zFract="0.28571287"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.05958"
                           xFract="0.00705924"
                           y3="6.34798"
                           yFract="0.75213033"
                           z3="8.40168"
                           zFract="0.37811341"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12832"
                           xFract="0.25217062"
                           y3="4.20245"
                           yFract="0.49792062"
                           z3="4.19386"
                           zFract="0.18874257"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2307"
                           xFract="0.50126777"
                           y3="6.31611"
                           yFract="0.74835427"
                           z3="4.24397"
                           zFract="0.19099775"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3302"
                           xFract="0.7500237"
                           y3="0.02282"
                           yFract="0.00270379"
                           z3="4.23391"
                           zFract="0.190545"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.00431"
                           xFract="-0.00051066"
                           y3="6.32877"
                           yFract="0.74985427"
                           z3="4.23224"
                           zFract="0.19046985"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.34509"
                           xFract="0.75178791"
                           y3="0.00777"
                           yFract="0.00092062"
                           z3="8.42614"
                           zFract="0.37921422"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.33005"
                           xFract="0.75000592"
                           y3="4.2428"
                           yFract="0.50270142"
                           z3="8.49806"
                           zFract="0.38245095"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.20357"
                           xFract="0.49805332"
                           y3="0.04012"
                           yFract="0.00475355"
                           z3="6.35874"
                           zFract="0.28617192"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.10952"
                           xFract="0.24994313"
                           y3="2.13788"
                           yFract="0.25330332"
                           z3="6.36846"
                           zFract="0.28660936"/>
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                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.32228"
                           xFract="0.74908531"
                           y3="4.21805"
                           yFract="0.49976896"
                           z3="4.24209"
                           zFract="0.19091314"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.11785"
                           xFract="0.25093009"
                           y3="4.20172"
                           yFract="0.49783412"
                           z3="8.62671"
                           zFract="0.38824077"/>
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                           id="a26"
                           x3="4.18353"
                           xFract="0.49567891"
                           y3="4.17431"
                           yFract="0.49458649"
                           z3="6.4093"
                           zFract="0.28844734"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.13312"
                           xFract="0.48970616"
                           y3="2.12379"
                           yFract="0.25163389"
                           z3="8.63825"
                           zFract="0.38876013"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.2622"
                           xFract="0.74196682"
                           y3="2.13735"
                           yFract="0.25324052"
                           z3="6.28809"
                           zFract="0.28299235"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.10504"
                           xFract="0.0124455"
                           y3="2.12251"
                           yFract="0.25148223"
                           z3="8.69162"
                           zFract="0.39116202"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1080"
                           xFract="0.24976303"
                           y3="-0.00428"
                           yFract="-0.00050711"
                           z3="4.23716"
                           zFract="0.19069127"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.02886"
                           xFract="-0.00341943"
                           y3="2.11968"
                           yFract="0.25114692"
                           z3="4.24381"
                           zFract="0.19099055"/>
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                           x3="6.32259"
                           xFract="0.74912204"
                           y3="6.31494"
                           yFract="0.74821564"
                           z3="6.33777"
                           zFract="0.28522817"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.04125"
                           xFract="0.00488744"
                           y3="4.17684"
                           yFract="0.49488626"
                           z3="6.4169"
                           zFract="0.28878938"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.20812"
                           xFract="0.49859242"
                           y3="6.3449"
                           yFract="0.7517654"
                           z3="8.42696"
                           zFract="0.37925113"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="-0.05911"
                           xFract="-0.00700355"
                           y3="2.09141"
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                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a47" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a81" order="S"/>
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                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
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                     <bond atomRefs2="a41 a73" order="S"/>
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                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.33">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.31781"
                           xFract="0.74855569"
                           y3="2.10765"
                           yFract="0.24972156"
                           z3="10.16445"
                           zFract="0.45744599"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00902"
                           xFract="0.00106872"
                           y3="0.03116"
                           yFract="0.00369194"
                           z3="6.39037"
                           zFract="0.28759541"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.23353"
                           xFract="0.50160308"
                           y3="2.10472"
                           yFract="0.24937441"
                           z3="4.20616"
                           zFract="0.18929613"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.12192"
                           xFract="0.25141232"
                           y3="0.01459"
                           yFract="0.00172867"
                           z3="8.45392"
                           zFract="0.38046445"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.13062"
                           xFract="0.25244313"
                           y3="6.31604"
                           yFract="0.74834597"
                           z3="6.34831"
                           zFract="0.28570252"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.06666"
                           xFract="0.0078981"
                           y3="6.35463"
                           yFract="0.75291825"
                           z3="8.41575"
                           zFract="0.37874662"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12786"
                           xFract="0.25211611"
                           y3="4.19983"
                           yFract="0.49761019"
                           z3="4.20434"
                           zFract="0.18921422"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.23418"
                           xFract="0.50168009"
                           y3="6.32342"
                           yFract="0.74922038"
                           z3="4.25087"
                           zFract="0.19130828"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3293"
                           xFract="0.74991706"
                           y3="0.01597"
                           yFract="0.00189218"
                           z3="4.23566"
                           zFract="0.19062376"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.00892"
                           xFract="-0.00105687"
                           y3="6.33186"
                           yFract="0.75022038"
                           z3="4.23767"
                           zFract="0.19071422"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.34547"
                           xFract="0.75183294"
                           y3="0.00237"
                           yFract="0.00028081"
                           z3="8.43795"
                           zFract="0.37974572"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.32806"
                           xFract="0.74977014"
                           y3="4.2477"
                           yFract="0.50328199"
                           z3="8.5176"
                           zFract="0.38333033"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.19799"
                           xFract="0.49739218"
                           y3="0.03229"
                           yFract="0.00382583"
                           z3="6.36898"
                           zFract="0.28663276"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.11042"
                           xFract="0.25004976"
                           y3="2.14244"
                           yFract="0.2538436"
                           z3="6.36965"
                           zFract="0.28666292"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.31951"
                           xFract="0.74875711"
                           y3="4.21674"
                           yFract="0.49961374"
                           z3="4.25049"
                           zFract="0.19129118"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.12144"
                           xFract="0.25135545"
                           y3="4.20607"
                           yFract="0.49834953"
                           z3="8.62703"
                           zFract="0.38825518"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.18632"
                           xFract="0.49600948"
                           y3="4.17119"
                           yFract="0.49421682"
                           z3="6.41944"
                           zFract="0.28890369"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.13496"
                           xFract="0.48992417"
                           y3="2.12669"
                           yFract="0.25197749"
                           z3="8.65875"
                           zFract="0.38968272"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.26679"
                           xFract="0.74251066"
                           y3="2.13777"
                           yFract="0.25329028"
                           z3="6.31543"
                           zFract="0.28422277"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.10077"
                           xFract="0.01193957"
                           y3="2.12497"
                           yFract="0.2517737"
                           z3="8.71192"
                           zFract="0.39207561"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11135"
                           xFract="0.25015995"
                           y3="-0.00007"
                           yFract="-0.00000829"
                           z3="4.24774"
                           zFract="0.19116742"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.03117"
                           xFract="-0.00369313"
                           y3="2.11727"
                           yFract="0.25086137"
                           z3="4.25331"
                           zFract="0.19141809"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.31665"
                           xFract="0.74841825"
                           y3="6.3124"
                           yFract="0.74791469"
                           z3="6.35358"
                           zFract="0.28593969"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.03361"
                           xFract="0.00398223"
                           y3="4.1719"
                           yFract="0.49430095"
                           z3="6.42694"
                           zFract="0.28924122"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.20177"
                           xFract="0.49784005"
                           y3="6.33946"
                           yFract="0.75112085"
                           z3="8.4356"
                           zFract="0.37963996"/>
                     <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="-0.05508"
                           xFract="-0.00652607"
                           y3="2.09232"
                           yFract="0.24790521"
                           z3="6.3070"
                           zFract="0.28384338"/>
                     <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="2.07878"
                           xFract="0.24630095"
                           y3="0.00139"
                           yFract="0.00016469"
                           z3="6.40969"
                           zFract="0.2884649"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00115995"
                           y3="-0.02192"
                           yFract="-0.00259716"
                           z3="4.26953"
                           zFract="0.19214806"/>
                     <atom elementType="O"
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                           x3="0.02549"
                           xFract="0.00302014"
                           y3="0.00366"
                           yFract="0.00043365"
                           z3="8.51013"
                           zFract="0.38299415"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2516327"
                           y3="2.11348"
                           yFract="0.25041232"
                           z3="4.21858"
                           zFract="0.18985509"/>
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                           xFract="0.24939455"
                           y3="2.05315"
                           yFract="0.24326422"
                           z3="8.46786"
                           zFract="0.38109181"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49940284"
                           y3="2.03945"
                           yFract="0.241641"
                           z3="6.24035"
                           zFract="0.28084383"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75016588"
                           y3="0.10033"
                           yFract="0.01188744"
                           z3="6.39106"
                           zFract="0.28762646"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50022512"
                           y3="-0.02011"
                           yFract="-0.0023827"
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                           zFract="0.19152295"/>
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                           xFract="0.49908531"
                           y3="0.03808"
                           yFract="0.00451185"
                           z3="8.4904"
                           zFract="0.38210621"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.29042"
                           xFract="0.74531043"
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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="a34 a42" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a47" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a81" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.35">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.31989"
                           xFract="0.74880213"
                           y3="2.10711"
                           yFract="0.24965758"
                           z3="10.17216"
                           zFract="0.45779298"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00757"
                           xFract="0.00089692"
                           y3="0.03147"
                           yFract="0.00372867"
                           z3="6.39582"
                           zFract="0.28784068"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.23257"
                           xFract="0.50148934"
                           y3="2.10716"
                           yFract="0.24966351"
                           z3="4.20867"
                           zFract="0.18940909"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.12154"
                           xFract="0.2513673"
                           y3="0.01624"
                           yFract="0.00192417"
                           z3="8.45847"
                           zFract="0.38066922"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.12922"
                           xFract="0.25227725"
                           y3="6.31693"
                           yFract="0.74845142"
                           z3="6.35224"
                           zFract="0.28587939"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.06755"
                           xFract="0.00800355"
                           y3="6.35529"
                           yFract="0.75299645"
                           z3="8.41962"
                           zFract="0.37892079"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12806"
                           xFract="0.25213981"
                           y3="4.20095"
                           yFract="0.49774289"
                           z3="4.20253"
                           zFract="0.18913276"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.23439"
                           xFract="0.50170498"
                           y3="6.32127"
                           yFract="0.74896564"
                           z3="4.25184"
                           zFract="0.19135194"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.32872"
                           xFract="0.74984834"
                           y3="0.01929"
                           yFract="0.00228555"
                           z3="4.23851"
                           zFract="0.19075203"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.00959"
                           xFract="-0.00113626"
                           y3="6.33023"
                           yFract="0.75002725"
                           z3="4.24096"
                           zFract="0.19086229"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.34467"
                           xFract="0.75173815"
                           y3="-0.00033"
                           yFract="-0.0000391"
                           z3="8.4446"
                           zFract="0.380045"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.32758"
                           xFract="0.74971327"
                           y3="4.24981"
                           yFract="0.50353199"
                           z3="8.52735"
                           zFract="0.38376913"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.19863"
                           xFract="0.49746801"
                           y3="0.03716"
                           yFract="0.00440284"
                           z3="6.37446"
                           zFract="0.28687939"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.11214"
                           xFract="0.25025355"
                           y3="2.14336"
                           yFract="0.25395261"
                           z3="6.37531"
                           zFract="0.28691764"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.31698"
                           xFract="0.74845735"
                           y3="4.21702"
                           yFract="0.49964692"
                           z3="4.25357"
                           zFract="0.19142979"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.12161"
                           xFract="0.25137559"
                           y3="4.20728"
                           yFract="0.49849289"
                           z3="8.63058"
                           zFract="0.38841494"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.18812"
                           xFract="0.49622275"
                           y3="4.16879"
                           yFract="0.49393246"
                           z3="6.42431"
                           zFract="0.28912286"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.1344"
                           xFract="0.48985782"
                           y3="2.12704"
                           yFract="0.25201896"
                           z3="8.66779"
                           zFract="0.39008956"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.26712"
                           xFract="0.74254976"
                           y3="2.13681"
                           yFract="0.25317654"
                           z3="6.32467"
                           zFract="0.28463861"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.1010"
                           xFract="0.01196682"
                           y3="2.12657"
                           yFract="0.25196327"
                           z3="8.72086"
                           zFract="0.39247795"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11119"
                           xFract="0.250141"
                           y3="0.00148"
                           yFract="0.00017536"
                           z3="4.24845"
                           zFract="0.19119937"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.0317"
                           xFract="-0.00375592"
                           y3="2.11863"
                           yFract="0.25102251"
                           z3="4.25444"
                           zFract="0.19146895"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.31663"
                           xFract="0.74841588"
                           y3="6.31082"
                           yFract="0.74772749"
                           z3="6.36176"
                           zFract="0.28630783"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.03268"
                           xFract="0.00387204"
                           y3="4.17219"
                           yFract="0.49433531"
                           z3="6.43244"
                           zFract="0.28948875"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.20022"
                           xFract="0.4976564"
                           y3="6.33767"
                           yFract="0.75090877"
                           z3="8.44284"
                           zFract="0.3799658"/>
                     <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="-0.05317"
                           xFract="-0.00629976"
                           y3="2.09285"
                           yFract="0.24796801"
                           z3="6.31334"
                           zFract="0.28412871"/>
                     <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="2.07988"
                           xFract="0.24643128"
                           y3="0.00281"
                           yFract="0.00033294"
                           z3="6.41364"
                           zFract="0.28864266"/>
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                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
                           x3="-0.0124"
                           xFract="-0.00146919"
                           y3="-0.02069"
                           yFract="-0.00245142"
                           z3="4.27143"
                           zFract="0.19223357"/>
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                           id="a48"
                           x3="0.02744"
                           xFract="0.00325118"
                           y3="0.00526"
                           yFract="0.00062322"
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                           zFract="0.38326733"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.25046682"
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                           xFract="0.5000"
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                           yFract="0.2500"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               </molecule>
               <molecule id="calculation.position.36">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.74884834"
                           y3="2.1069"
                           yFract="0.2496327"
                           z3="10.17573"
                           zFract="0.45795365"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="0.00722"
                           xFract="0.00085545"
                           y3="0.03156"
                           yFract="0.00373934"
                           z3="6.39689"
                           zFract="0.28788884"/>
                     <atom elementType="Ni"
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                           x3="4.23228"
                           xFract="0.50145498"
                           y3="2.10775"
                           yFract="0.24973341"
                           z3="4.20933"
                           zFract="0.18943879"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.12155"
                           xFract="0.25136848"
                           y3="0.01679"
                           yFract="0.00198934"
                           z3="8.45934"
                           zFract="0.38070837"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.12888"
                           xFract="0.25223697"
                           y3="6.3171"
                           yFract="0.74847156"
                           z3="6.35321"
                           zFract="0.28592304"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0676"
                           xFract="0.00800948"
                           y3="6.35532"
                           yFract="0.7530"
                           z3="8.42032"
                           zFract="0.3789523"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12813"
                           xFract="0.2521481"
                           y3="4.20131"
                           yFract="0.49778555"
                           z3="4.20195"
                           zFract="0.18910666"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.23438"
                           xFract="0.50170379"
                           y3="6.32065"
                           yFract="0.74889218"
                           z3="4.25201"
                           zFract="0.19135959"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.32859"
                           xFract="0.74983294"
                           y3="0.02016"
                           yFract="0.00238863"
                           z3="4.23923"
                           zFract="0.19078443"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.00968"
                           xFract="-0.00114692"
                           y3="6.32982"
                           yFract="0.74997867"
                           z3="4.24165"
                           zFract="0.19089334"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.34446"
                           xFract="0.75171327"
                           y3="-0.00079"
                           yFract="-0.0000936"
                           z3="8.44613"
                           zFract="0.38011386"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.32748"
                           xFract="0.74970142"
                           y3="4.25019"
                           yFract="0.50357701"
                           z3="8.52956"
                           zFract="0.38386859"/>
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                           id="a20"
                           x3="4.19894"
                           xFract="0.49750474"
                           y3="0.03834"
                           yFract="0.00454265"
                           z3="6.37559"
                           zFract="0.28693024"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.11251"
                           xFract="0.25029739"
                           y3="2.14349"
                           yFract="0.25396801"
                           z3="6.37669"
                           zFract="0.28697975"/>
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                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.31644"
                           xFract="0.74839336"
                           y3="4.21714"
                           yFract="0.49966114"
                           z3="4.25417"
                           zFract="0.1914568"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a25"
                           x3="2.12158"
                           xFract="0.25137204"
                           y3="4.20747"
                           yFract="0.4985154"
                           z3="8.63154"
                           zFract="0.38845815"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.18849"
                           xFract="0.49626659"
                           y3="4.16828"
                           yFract="0.49387204"
                           z3="6.42538"
                           zFract="0.28917102"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.13423"
                           xFract="0.48983768"
                           y3="2.12708"
                           yFract="0.2520237"
                           z3="8.66968"
                           zFract="0.39017462"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.26712"
                           xFract="0.74254976"
                           y3="2.13658"
                           yFract="0.25314929"
                           z3="6.3264"
                           zFract="0.28471647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.1011"
                           xFract="0.01197867"
                           y3="2.12691"
                           yFract="0.25200355"
                           z3="8.7227"
                           zFract="0.39256076"/>
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                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a33"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           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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                           id="a36"
                           x3="2.11109"
                           xFract="0.25012915"
                           y3="0.00175"
                           yFract="0.00020735"
                           z3="4.24841"
                           zFract="0.19119757"/>
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                           x3="-0.03176"
                           xFract="-0.00376303"
                           y3="2.11902"
                           yFract="0.25106872"
                           z3="4.25459"
                           zFract="0.1914757"/>
                     <atom elementType="Zn"
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                           xFract="0.74842299"
                           y3="6.31051"
                           yFract="0.74769076"
                           z3="6.36343"
                           zFract="0.28638299"/>
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                           xFract="0.00386848"
                           y3="4.17236"
                           yFract="0.49435545"
                           z3="6.43361"
                           zFract="0.2895414"/>
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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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                           x3="4.20003"
                           xFract="0.49763389"
                           y3="6.33737"
                           yFract="0.75087322"
                           z3="8.44443"
                           zFract="0.38003735"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
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                     <bond atomRefs2="a36 a47" order="S"/>
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                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a47" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
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                     <bond atomRefs2="a38 a75" order="S"/>
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                     <bond atomRefs2="a39 a63" order="S"/>
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                     <bond atomRefs2="a40 a42" order="S"/>
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                     <bond atomRefs2="a41 a71" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.38">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="6.32379"
                           xFract="0.74926422"
                           y3="2.10499"
                           yFract="0.2494064"
                           z3="10.20781"
                           zFract="0.45939739"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00403"
                           xFract="0.00047749"
                           y3="0.03239"
                           yFract="0.00383768"
                           z3="6.40655"
                           zFract="0.28832358"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22969"
                           xFract="0.5011481"
                           y3="2.11301"
                           yFract="0.25035664"
                           z3="4.21523"
                           zFract="0.18970432"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.12157"
                           xFract="0.25137085"
                           y3="0.0217"
                           yFract="0.00257109"
                           z3="8.46715"
                           zFract="0.38105986"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.12584"
                           xFract="0.25187678"
                           y3="6.31864"
                           yFract="0.74865403"
                           z3="6.36202"
                           zFract="0.28631953"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.06802"
                           xFract="0.00805924"
                           y3="6.35558"
                           yFract="0.75303081"
                           z3="8.42662"
                           zFract="0.37923582"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12871"
                           xFract="0.25221682"
                           y3="4.2045"
                           yFract="0.49816351"
                           z3="4.19669"
                           zFract="0.18886994"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.23428"
                           xFract="0.50169194"
                           y3="6.31501"
                           yFract="0.74822393"
                           z3="4.25356"
                           zFract="0.19142934"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.32743"
                           xFract="0.7496955"
                           y3="0.02801"
                           yFract="0.00331872"
                           z3="4.2457"
                           zFract="0.19107561"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.01052"
                           xFract="-0.00124645"
                           y3="6.3261"
                           yFract="0.74953791"
                           z3="4.24789"
                           zFract="0.19117417"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.34254"
                           xFract="0.75148578"
                           y3="-0.00493"
                           yFract="-0.00058412"
                           z3="8.45989"
                           zFract="0.38073312"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.32658"
                           xFract="0.74959479"
                           y3="4.25357"
                           yFract="0.50397749"
                           z3="8.54942"
                           zFract="0.38476238"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.20172"
                           xFract="0.49783412"
                           y3="0.04895"
                           yFract="0.00579976"
                           z3="6.38573"
                           zFract="0.28738659"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.11578"
                           xFract="0.25068483"
                           y3="2.14468"
                           yFract="0.254109"
                           z3="6.38912"
                           zFract="0.28753915"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.31159"
                           xFract="0.74781872"
                           y3="4.21815"
                           yFract="0.49978081"
                           z3="4.25951"
                           zFract="0.19169712"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.12132"
                           xFract="0.25134123"
                           y3="4.20922"
                           yFract="0.49872275"
                           z3="8.64017"
                           zFract="0.38884653"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.1918"
                           xFract="0.49665877"
                           y3="4.16367"
                           yFract="0.49332583"
                           z3="6.43502"
                           zFract="0.28960486"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.13272"
                           xFract="0.48965877"
                           y3="2.12748"
                           yFract="0.25207109"
                           z3="8.68671"
                           zFract="0.39094104"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.26712"
                           xFract="0.74254976"
                           y3="2.13452"
                           yFract="0.25290521"
                           z3="6.34196"
                           zFract="0.28541674"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.10202"
                           xFract="0.01208768"
                           y3="2.12994"
                           yFract="0.25236256"
                           z3="8.7393"
                           zFract="0.39330783"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11023"
                           xFract="0.25002725"
                           y3="0.00425"
                           yFract="0.00050355"
                           z3="4.24809"
                           zFract="0.19118317"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.03232"
                           xFract="-0.00382938"
                           y3="2.12259"
                           yFract="0.25149171"
                           z3="4.25602"
                           zFract="0.19154005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.31732"
                           xFract="0.74849763"
                           y3="6.30772"
                           yFract="0.74736019"
                           z3="6.37841"
                           zFract="0.28705716"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.03233"
                           xFract="0.00383057"
                           y3="4.1738"
                           yFract="0.49452607"
                           z3="6.44408"
                           zFract="0.2900126"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.19825"
                           xFract="0.49742299"
                           y3="6.33465"
                           yFract="0.75055095"
                           z3="8.45873"
                           zFract="0.38068092"/>
                     <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="-0.04956"
                           xFract="-0.00587204"
                           y3="2.0943"
                           yFract="0.24813981"
                           z3="6.3258"
                           zFract="0.28468947"/>
                     <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="2.08149"
                           xFract="0.24662204"
                           y3="0.00534"
                           yFract="0.0006327"
                           z3="6.42226"
                           zFract="0.2890306"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.0021718"
                           y3="-0.01888"
                           yFract="-0.00223697"
                           z3="4.27569"
                           zFract="0.19242529"/>
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                           xFract="0.00377607"
                           y3="0.00901"
                           yFract="0.00106754"
                           z3="8.53068"
                           zFract="0.38391899"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25196445"
                           y3="2.11569"
                           yFract="0.25067417"
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                           xFract="0.24834953"
                           y3="2.05724"
                           yFract="0.24374882"
                           z3="8.47878"
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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="0.49940995"
                           y3="2.03241"
                           yFract="0.24080687"
                           z3="6.2367"
                           zFract="0.28067957"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75022275"
                           y3="0.09529"
                           yFract="0.01129028"
                           z3="6.41562"
                           zFract="0.28873177"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50153673"
                           y3="-0.02187"
                           yFract="-0.00259123"
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                           zFract="0.1920342"/>
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                           xFract="0.49811374"
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                           yFract="0.0061173"
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                           zFract="0.3830225"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a47" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a81" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.40">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.32605"
                           xFract="0.74953199"
                           y3="2.10355"
                           yFract="0.24923578"
                           z3="10.21635"
                           zFract="0.45978173"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00385"
                           xFract="0.00045616"
                           y3="0.03435"
                           yFract="0.00406991"
                           z3="6.40906"
                           zFract="0.28843654"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22853"
                           xFract="0.50101066"
                           y3="2.11377"
                           yFract="0.25044668"
                           z3="4.21628"
                           zFract="0.18975158"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.12193"
                           xFract="0.25141351"
                           y3="0.02423"
                           yFract="0.00287085"
                           z3="8.46949"
                           zFract="0.38116517"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.12735"
                           xFract="0.25205569"
                           y3="6.31944"
                           yFract="0.74874882"
                           z3="6.36593"
                           zFract="0.2864955"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.06713"
                           xFract="0.00795379"
                           y3="6.3558"
                           yFract="0.75305687"
                           z3="8.42972"
                           zFract="0.37937534"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1292"
                           xFract="0.25227488"
                           y3="4.20637"
                           yFract="0.49838507"
                           z3="4.19725"
                           zFract="0.18889514"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.23447"
                           xFract="0.50171445"
                           y3="6.31493"
                           yFract="0.74821445"
                           z3="4.25633"
                           zFract="0.19155401"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.32693"
                           xFract="0.74963626"
                           y3="0.02789"
                           yFract="0.0033045"
                           z3="4.2496"
                           zFract="0.19125113"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.0113"
                           xFract="-0.00133886"
                           y3="6.32656"
                           yFract="0.74959242"
                           z3="4.24988"
                           zFract="0.19126373"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.34185"
                           xFract="0.75140403"
                           y3="-0.00329"
                           yFract="-0.00038981"
                           z3="8.46813"
                           zFract="0.38110396"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.32545"
                           xFract="0.7494609"
                           y3="4.25358"
                           yFract="0.50397867"
                           z3="8.56116"
                           zFract="0.38529073"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.20381"
                           xFract="0.49808175"
                           y3="0.0464"
                           yFract="0.00549763"
                           z3="6.38857"
                           zFract="0.2875144"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.11537"
                           xFract="0.25063626"
                           y3="2.14498"
                           yFract="0.25414455"
                           z3="6.3938"
                           zFract="0.28774977"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.31111"
                           xFract="0.74776185"
                           y3="4.21926"
                           yFract="0.49991232"
                           z3="4.26122"
                           zFract="0.19177408"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.12128"
                           xFract="0.25133649"
                           y3="4.20933"
                           yFract="0.49873578"
                           z3="8.64667"
                           zFract="0.38913906"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.19202"
                           xFract="0.49668483"
                           y3="4.16272"
                           yFract="0.49321327"
                           z3="6.44081"
                           zFract="0.28986544"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.13207"
                           xFract="0.48958175"
                           y3="2.12836"
                           yFract="0.25217536"
                           z3="8.69452"
                           zFract="0.39129253"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.26765"
                           xFract="0.74261256"
                           y3="2.13467"
                           yFract="0.25292299"
                           z3="6.34656"
                           zFract="0.28562376"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.10144"
                           xFract="0.01201896"
                           y3="2.13045"
                           yFract="0.25242299"
                           z3="8.74575"
                           zFract="0.39359811"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11009"
                           xFract="0.25001066"
                           y3="0.00469"
                           yFract="0.00055569"
                           z3="4.24787"
                           zFract="0.19117327"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.03149"
                           xFract="-0.00373104"
                           y3="2.1244"
                           yFract="0.25170616"
                           z3="4.25853"
                           zFract="0.19165302"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.31617"
                           xFract="0.74836137"
                           y3="6.30751"
                           yFract="0.74733531"
                           z3="6.38204"
                           zFract="0.28722052"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.03403"
                           xFract="0.00403199"
                           y3="4.17389"
                           yFract="0.49453673"
                           z3="6.44805"
                           zFract="0.29019127"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.19906"
                           xFract="0.49751896"
                           y3="6.33476"
                           yFract="0.75056398"
                           z3="8.46323"
                           zFract="0.38088344"/>
                     <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="-0.04965"
                           xFract="-0.0058827"
                           y3="2.09597"
                           yFract="0.24833768"
                           z3="6.32758"
                           zFract="0.28476958"/>
                     <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="2.08037"
                           xFract="0.24648934"
                           y3="0.00519"
                           yFract="0.00061493"
                           z3="6.42511"
                           zFract="0.28915887"/>
                     <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="-0.01935"
                           xFract="-0.00229265"
                           y3="-0.01905"
                           yFract="-0.00225711"
                           z3="4.27813"
                           zFract="0.1925351"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.03363"
                           xFract="0.0039846"
                           y3="0.00938"
                           yFract="0.00111137"
                           z3="8.53683"
                           zFract="0.38419577"/>
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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="0.25186611"
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                           yFract="0.25083886"
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                           zFract="0.19010171"/>
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                           y3="2.0579"
                           yFract="0.24382701"
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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="0.49940758"
                           y3="2.03614"
                           yFract="0.24124882"
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                           y3="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.41">
                  <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="0.74993246"
                           y3="2.10137"
                           yFract="0.24897749"
                           z3="10.22917"
                           zFract="0.46035869"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.00358"
                           xFract="0.00042417"
                           y3="0.0373"
                           yFract="0.00441943"
                           z3="6.41282"
                           zFract="0.28860576"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2268"
                           xFract="0.50080569"
                           y3="2.11492"
                           yFract="0.25058294"
                           z3="4.21786"
                           zFract="0.18982268"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.12248"
                           xFract="0.25147867"
                           y3="0.02802"
                           yFract="0.00331991"
                           z3="8.47301"
                           zFract="0.38132358"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.12963"
                           xFract="0.25232583"
                           y3="6.32063"
                           yFract="0.74888981"
                           z3="6.37179"
                           zFract="0.28675923"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0658"
                           xFract="0.00779621"
                           y3="6.35612"
                           yFract="0.75309479"
                           z3="8.43438"
                           zFract="0.37958506"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12994"
                           xFract="0.25236256"
                           y3="4.20918"
                           yFract="0.49871801"
                           z3="4.19807"
                           zFract="0.18893204"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.23476"
                           xFract="0.50174882"
                           y3="6.3148"
                           yFract="0.74819905"
                           z3="4.26049"
                           zFract="0.19174122"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.32617"
                           xFract="0.74954621"
                           y3="0.02771"
                           yFract="0.00328318"
                           z3="4.25546"
                           zFract="0.19151485"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.01248"
                           xFract="-0.00147867"
                           y3="6.32725"
                           yFract="0.74967417"
                           z3="4.25288"
                           zFract="0.19139874"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.34081"
                           xFract="0.75128081"
                           y3="-0.00082"
                           yFract="-0.00009716"
                           z3="8.48049"
                           zFract="0.38166022"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.32374"
                           xFract="0.74925829"
                           y3="4.2536"
                           yFract="0.50398104"
                           z3="8.57876"
                           zFract="0.38608281"/>
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                           id="a20"
                           x3="4.20694"
                           xFract="0.49845261"
                           y3="0.04257"
                           yFract="0.00504384"
                           z3="6.39284"
                           zFract="0.28770657"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.11475"
                           xFract="0.2505628"
                           y3="2.14544"
                           yFract="0.25419905"
                           z3="6.40082"
                           zFract="0.28806571"/>
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                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.31039"
                           xFract="0.74767654"
                           y3="4.22093"
                           yFract="0.50011019"
                           z3="4.26378"
                           zFract="0.19188929"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.12122"
                           xFract="0.25132938"
                           y3="4.2095"
                           yFract="0.49875592"
                           z3="8.65642"
                           zFract="0.38957786"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.19235"
                           xFract="0.49672393"
                           y3="4.16129"
                           yFract="0.49304384"
                           z3="6.44948"
                           zFract="0.29025563"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.13111"
                           xFract="0.48946801"
                           y3="2.12969"
                           yFract="0.25233294"
                           z3="8.70622"
                           zFract="0.39181908"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.26845"
                           xFract="0.74270735"
                           y3="2.13489"
                           yFract="0.25294905"
                           z3="6.35347"
                           zFract="0.28593474"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a31"
                           x3="0.10058"
                           xFract="0.01191706"
                           y3="2.1312"
                           yFract="0.25251185"
                           z3="8.75541"
                           zFract="0.39403285"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           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"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10989"
                           xFract="0.24998697"
                           y3="0.00535"
                           yFract="0.00063389"
                           z3="4.24754"
                           zFract="0.19115842"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.03023"
                           xFract="-0.00358175"
                           y3="2.12712"
                           yFract="0.25202844"
                           z3="4.26229"
                           zFract="0.19182223"/>
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                           x3="6.31445"
                           xFract="0.74815758"
                           y3="6.3072"
                           yFract="0.74729858"
                           z3="6.38748"
                           zFract="0.28746535"/>
                     <atom elementType="Zn"
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                           x3="0.03658"
                           xFract="0.00433412"
                           y3="4.17403"
                           yFract="0.49455332"
                           z3="6.4540"
                           zFract="0.29045905"/>
                     <atom elementType="Zn"
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           x3="4.20027"
                           xFract="0.49766232"
                           y3="6.33492"
                           yFract="0.75058294"
                           z3="8.46996"
                           zFract="0.38118632"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
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                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a47" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a81" order="S"/>
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                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
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                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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>
                     <atom elementType="H"
                           id="a1"
                           x3="6.33789"
                           xFract="0.75093483"
                           y3="2.09618"
                           yFract="0.24836256"
                           z3="10.25685"
                           zFract="0.46160441"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00322"
                           xFract="0.00038152"
                           y3="0.04373"
                           yFract="0.00518128"
                           z3="6.42232"
                           zFract="0.2890333"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22314"
                           xFract="0.50037204"
                           y3="2.11785"
                           yFract="0.25093009"
                           z3="4.22104"
                           zFract="0.1899658"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.12339"
                           xFract="0.25158649"
                           y3="0.03596"
                           yFract="0.00426066"
                           z3="8.48213"
                           zFract="0.38173402"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.13407"
                           xFract="0.2528519"
                           y3="6.32323"
                           yFract="0.74919787"
                           z3="6.38576"
                           zFract="0.28738794"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.06289"
                           xFract="0.00745142"
                           y3="6.35728"
                           yFract="0.75323223"
                           z3="8.44608"
                           zFract="0.38011161"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.13208"
                           xFract="0.25261611"
                           y3="4.21541"
                           yFract="0.49945616"
                           z3="4.20101"
                           zFract="0.18906436"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.23521"
                           xFract="0.50180213"
                           y3="6.31453"
                           yFract="0.74816706"
                           z3="4.27003"
                           zFract="0.19217057"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3248"
                           xFract="0.74938389"
                           y3="0.02724"
                           yFract="0.00322749"
                           z3="4.26843"
                           zFract="0.19209856"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.01495"
                           xFract="-0.00177133"
                           y3="6.32897"
                           yFract="0.74987796"
                           z3="4.2602"
                           zFract="0.19172817"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.33893"
                           xFract="0.75105806"
                           y3="0.00556"
                           yFract="0.00065877"
                           z3="8.50931"
                           zFract="0.38295725"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31929"
                           xFract="0.74873104"
                           y3="4.25358"
                           yFract="0.50397867"
                           z3="8.61922"
                           zFract="0.38790369"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21351"
                           xFract="0.49923104"
                           y3="0.03535"
                           yFract="0.00418839"
                           z3="6.40313"
                           zFract="0.28816967"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.11329"
                           xFract="0.25038981"
                           y3="2.14657"
                           yFract="0.25433294"
                           z3="6.41658"
                           zFract="0.28877498"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.30906"
                           xFract="0.74751896"
                           y3="4.22454"
                           yFract="0.50053791"
                           z3="4.2698"
                           zFract="0.19216022"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.12122"
                           xFract="0.25132938"
                           y3="4.21021"
                           yFract="0.49884005"
                           z3="8.68048"
                           zFract="0.39066067"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.19288"
                           xFract="0.49678673"
                           y3="4.15784"
                           yFract="0.49263507"
                           z3="6.47048"
                           zFract="0.29120072"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.12875"
                           xFract="0.48918839"
                           y3="2.13326"
                           yFract="0.25275592"
                           z3="8.73429"
                           zFract="0.39308236"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.27028"
                           xFract="0.74292417"
                           y3="2.1361"
                           yFract="0.25309242"
                           z3="6.36962"
                           zFract="0.28666157"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.09866"
                           xFract="0.01168957"
                           y3="2.13257"
                           yFract="0.25267417"
                           z3="8.77838"
                           zFract="0.39506661"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10931"
                           xFract="0.24991825"
                           y3="0.00699"
                           yFract="0.0008282"
                           z3="4.24727"
                           zFract="0.19114626"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.02743"
                           xFract="-0.00325"
                           y3="2.13305"
                           yFract="0.25273104"
                           z3="4.27094"
                           zFract="0.19221152"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.31107"
                           xFract="0.74775711"
                           y3="6.30595"
                           yFract="0.74715047"
                           z3="6.40029"
                           zFract="0.28804185"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.04248"
                           xFract="0.00503318"
                           y3="4.17476"
                           yFract="0.49463981"
                           z3="6.46828"
                           zFract="0.29110171"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.20274"
                           xFract="0.49795498"
                           y3="6.33504"
                           yFract="0.75059716"
                           z3="8.48657"
                           zFract="0.38193384"/>
                     <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="-0.05038"
                           xFract="-0.00596919"
                           y3="2.10456"
                           yFract="0.24935545"
                           z3="6.33653"
                           zFract="0.28517237"/>
                     <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="2.07517"
                           xFract="0.24587322"
                           y3="0.00454"
                           yFract="0.00053791"
                           z3="6.43913"
                           zFract="0.28978983"/>
                     <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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                           xFract="-0.00287204"
                           y3="-0.01975"
                           yFract="-0.00234005"
                           z3="4.2906"
                           zFract="0.19309631"/>
                     <atom elementType="O"
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                           xFract="0.00496209"
                           y3="0.01142"
                           yFract="0.00135308"
                           z3="8.56746"
                           zFract="0.38557426"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25136019"
                           y3="2.12357"
                           yFract="0.25160782"
                           z3="4.23213"
                           zFract="0.1904649"/>
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                           xFract="0.24754147"
                           y3="2.06139"
                           yFract="0.24424052"
                           z3="8.49846"
                           zFract="0.38246895"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.21494"
                           xFract="0.49940047"
                           y3="2.05434"
                           yFract="0.24340521"
                           z3="6.23495"
                           zFract="0.28060081"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75020379"
                           y3="0.0915"
                           yFract="0.01084123"
                           z3="6.44197"
                           zFract="0.28991764"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           xFract="0.50191469"
                           y3="-0.02513"
                           yFract="-0.00297749"
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                           zFract="0.19257246"/>
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                           x3="4.19586"
                           xFract="0.49713981"
                           y3="0.07293"
                           yFract="0.008641"
                           z3="8.55045"
                           zFract="0.38480873"/>
                     <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"
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a47" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a81" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.45">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.34454"
                           xFract="0.75172275"
                           y3="2.09287"
                           yFract="0.24797038"
                           z3="10.2649"
                           zFract="0.4619667"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00399"
                           xFract="0.00047275"
                           y3="0.04587"
                           yFract="0.00543483"
                           z3="6.43007"
                           zFract="0.28938209"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22242"
                           xFract="0.50028673"
                           y3="2.1204"
                           yFract="0.25123223"
                           z3="4.22115"
                           zFract="0.18997075"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.12262"
                           xFract="0.25149526"
                           y3="0.03739"
                           yFract="0.00443009"
                           z3="8.49036"
                           zFract="0.38210441"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.13362"
                           xFract="0.25279858"
                           y3="6.3241"
                           yFract="0.74930095"
                           z3="6.39466"
                           zFract="0.28778848"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.06194"
                           xFract="0.00733886"
                           y3="6.35929"
                           yFract="0.75347038"
                           z3="8.45546"
                           zFract="0.38053375"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.13475"
                           xFract="0.25293246"
                           y3="4.21786"
                           yFract="0.49974645"
                           z3="4.20604"
                           zFract="0.18929073"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.23472"
                           xFract="0.50174408"
                           y3="6.31443"
                           yFract="0.74815521"
                           z3="4.27481"
                           zFract="0.19238569"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.32531"
                           xFract="0.74944431"
                           y3="0.02683"
                           yFract="0.00317891"
                           z3="4.2734"
                           zFract="0.19232223"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.01541"
                           xFract="-0.00182583"
                           y3="6.33039"
                           yFract="0.75004621"
                           z3="4.26546"
                           zFract="0.1919649"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.33968"
                           xFract="0.75114692"
                           y3="0.01125"
                           yFract="0.00133294"
                           z3="8.52542"
                           zFract="0.38368227"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3152"
                           xFract="0.74824645"
                           y3="4.25339"
                           yFract="0.50395616"
                           z3="8.6399"
                           zFract="0.38883438"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21466"
                           xFract="0.4993673"
                           y3="0.03708"
                           yFract="0.00439336"
                           z3="6.41008"
                           zFract="0.28848245"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.11241"
                           xFract="0.25028555"
                           y3="2.1474"
                           yFract="0.25443128"
                           z3="6.42338"
                           zFract="0.28908101"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.30948"
                           xFract="0.74756872"
                           y3="4.22567"
                           yFract="0.5006718"
                           z3="4.27336"
                           zFract="0.19232043"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.12167"
                           xFract="0.2513827"
                           y3="4.21172"
                           yFract="0.49901896"
                           z3="8.69844"
                           zFract="0.39146895"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.1924"
                           xFract="0.49672986"
                           y3="4.1555"
                           yFract="0.49235782"
                           z3="6.4848"
                           zFract="0.29184518"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.12707"
                           xFract="0.48898934"
                           y3="2.13688"
                           yFract="0.25318483"
                           z3="8.75267"
                           zFract="0.39390954"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.27113"
                           xFract="0.74302488"
                           y3="2.13911"
                           yFract="0.25344905"
                           z3="6.37876"
                           zFract="0.28707291"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.09785"
                           xFract="0.0115936"
                           y3="2.13204"
                           yFract="0.25261137"
                           z3="8.79271"
                           zFract="0.39571152"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10863"
                           xFract="0.24983768"
                           y3="0.00818"
                           yFract="0.00096919"
                           z3="4.24883"
                           zFract="0.19121647"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.02627"
                           xFract="-0.00311256"
                           y3="2.13505"
                           yFract="0.25296801"
                           z3="4.27538"
                           zFract="0.19241134"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.31133"
                           xFract="0.74778791"
                           y3="6.30347"
                           yFract="0.74685664"
                           z3="6.40783"
                           zFract="0.28838119"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.04559"
                           xFract="0.00540166"
                           y3="4.17658"
                           yFract="0.49485545"
                           z3="6.47765"
                           zFract="0.2915234"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.20291"
                           xFract="0.49797512"
                           y3="6.33419"
                           yFract="0.75049645"
                           z3="8.49894"
                           zFract="0.38249055"/>
                     <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="-0.05167"
                           xFract="-0.00612204"
                           y3="2.10892"
                           yFract="0.24987204"
                           z3="6.34012"
                           zFract="0.28533393"/>
                     <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="2.07454"
                           xFract="0.24579858"
                           y3="0.00461"
                           yFract="0.00054621"
                           z3="6.44382"
                           zFract="0.2900009"/>
                     <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="-0.02527"
                           xFract="-0.00299408"
                           y3="-0.01941"
                           yFract="-0.00229976"
                           z3="4.29654"
                           zFract="0.19336364"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.0432"
                           xFract="0.00511848"
                           y3="0.01299"
                           yFract="0.0015391"
                           z3="8.5791"
                           zFract="0.38609811"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25110427"
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                           yFract="0.25173341"
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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="0.49941588"
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                           xFract="0.7500"
                           y3="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.46">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.75138033"
                           y3="2.09431"
                           yFract="0.248141"
                           z3="10.2614"
                           zFract="0.46180918"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="0.00366"
                           xFract="0.00043365"
                           y3="0.04494"
                           yFract="0.00532464"
                           z3="6.4267"
                           zFract="0.28923042"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22273"
                           xFract="0.50032346"
                           y3="2.11929"
                           yFract="0.25110071"
                           z3="4.2211"
                           zFract="0.1899685"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.12295"
                           xFract="0.25153436"
                           y3="0.03677"
                           yFract="0.00435664"
                           z3="8.48678"
                           zFract="0.38194329"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.13382"
                           xFract="0.25282227"
                           y3="6.32372"
                           yFract="0.74925592"
                           z3="6.39079"
                           zFract="0.28761431"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.06235"
                           xFract="0.00738744"
                           y3="6.35842"
                           yFract="0.7533673"
                           z3="8.45139"
                           zFract="0.38035059"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.13359"
                           xFract="0.25279502"
                           y3="4.2168"
                           yFract="0.49962085"
                           z3="4.20386"
                           zFract="0.18919262"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.23493"
                           xFract="0.50176896"
                           y3="6.31447"
                           yFract="0.74815995"
                           z3="4.27273"
                           zFract="0.19229208"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.32509"
                           xFract="0.74941825"
                           y3="0.02701"
                           yFract="0.00320024"
                           z3="4.27124"
                           zFract="0.19222502"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.01521"
                           xFract="-0.00180213"
                           y3="6.32977"
                           yFract="0.74997275"
                           z3="4.26318"
                           zFract="0.19186229"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.33936"
                           xFract="0.751109"
                           y3="0.00878"
                           yFract="0.00104028"
                           z3="8.51843"
                           zFract="0.38336769"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31698"
                           xFract="0.74845735"
                           y3="4.25347"
                           yFract="0.50396564"
                           z3="8.63092"
                           zFract="0.38843024"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21416"
                           xFract="0.49930806"
                           y3="0.03633"
                           yFract="0.0043045"
                           z3="6.40706"
                           zFract="0.28834653"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.11279"
                           xFract="0.25033057"
                           y3="2.14704"
                           yFract="0.25438863"
                           z3="6.42043"
                           zFract="0.28894824"/>
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                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3093"
                           xFract="0.74754739"
                           y3="4.22518"
                           yFract="0.50061374"
                           z3="4.27182"
                           zFract="0.19225113"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.12148"
                           xFract="0.25136019"
                           y3="4.21107"
                           yFract="0.49894194"
                           z3="8.69064"
                           zFract="0.39111791"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.19261"
                           xFract="0.49675474"
                           y3="4.15652"
                           yFract="0.49247867"
                           z3="6.47858"
                           zFract="0.29156526"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.1278"
                           xFract="0.48907583"
                           y3="2.13531"
                           yFract="0.25299882"
                           z3="8.74469"
                           zFract="0.39355041"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.27076"
                           xFract="0.74298104"
                           y3="2.1378"
                           yFract="0.25329384"
                           z3="6.37479"
                           zFract="0.28689424"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0982"
                           xFract="0.01163507"
                           y3="2.13227"
                           yFract="0.25263863"
                           z3="8.78649"
                           zFract="0.39543159"/>
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                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10892"
                           xFract="0.24987204"
                           y3="0.00766"
                           yFract="0.00090758"
                           z3="4.24816"
                           zFract="0.19118632"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.02677"
                           xFract="-0.0031718"
                           y3="2.13418"
                           yFract="0.25286493"
                           z3="4.27345"
                           zFract="0.19232448"/>
                     <atom elementType="Zn"
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                           xFract="0.74777488"
                           y3="6.30455"
                           yFract="0.7469846"
                           z3="6.40456"
                           zFract="0.28823402"/>
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                           x3="0.04424"
                           xFract="0.00524171"
                           y3="4.17579"
                           yFract="0.49476185"
                           z3="6.47358"
                           zFract="0.29134023"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.20284"
                           xFract="0.49796682"
                           y3="6.33456"
                           yFract="0.75054028"
                           z3="8.49357"
                           zFract="0.38224887"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
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                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
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                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a47" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a81" order="S"/>
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                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
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                     <bond atomRefs2="a41 a73" order="S"/>
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                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="6.34752"
                           xFract="0.75207583"
                           y3="2.09085"
                           yFract="0.24773104"
                           z3="10.27933"
                           zFract="0.46261611"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00475"
                           xFract="0.0005628"
                           y3="0.04562"
                           yFract="0.00540521"
                           z3="6.43495"
                           zFract="0.28960171"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22315"
                           xFract="0.50037322"
                           y3="2.12213"
                           yFract="0.2514372"
                           z3="4.22029"
                           zFract="0.18993204"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.12173"
                           xFract="0.25138981"
                           y3="0.0359"
                           yFract="0.00425355"
                           z3="8.4959"
                           zFract="0.38235374"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1314"
                           xFract="0.25253555"
                           y3="6.32386"
                           yFract="0.74927251"
                           z3="6.39875"
                           zFract="0.28797255"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.06207"
                           xFract="0.00735427"
                           y3="6.36085"
                           yFract="0.75365521"
                           z3="8.46135"
                           zFract="0.38079883"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.13692"
                           xFract="0.25318957"
                           y3="4.21782"
                           yFract="0.49974171"
                           z3="4.21005"
                           zFract="0.1894712"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.23395"
                           xFract="0.50165284"
                           y3="6.31418"
                           yFract="0.74812559"
                           z3="4.27619"
                           zFract="0.19244779"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.32628"
                           xFract="0.74955924"
                           y3="0.02697"
                           yFract="0.0031955"
                           z3="4.27351"
                           zFract="0.19232718"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.01482"
                           xFract="-0.00175592"
                           y3="6.3310"
                           yFract="0.75011848"
                           z3="4.26826"
                           zFract="0.19209091"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.34106"
                           xFract="0.75131043"
                           y3="0.01456"
                           yFract="0.00172512"
                           z3="8.5309"
                           zFract="0.38392889"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31244"
                           xFract="0.74791943"
                           y3="4.25333"
                           yFract="0.50394905"
                           z3="8.64622"
                           zFract="0.38911881"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21313"
                           xFract="0.49918602"
                           y3="0.04185"
                           yFract="0.00495853"
                           z3="6.41403"
                           zFract="0.28866022"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.11209"
                           xFract="0.25024763"
                           y3="2.14789"
                           yFract="0.25448934"
                           z3="6.42468"
                           zFract="0.28913951"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.31026"
                           xFract="0.74766114"
                           y3="4.22538"
                           yFract="0.50063744"
                           z3="4.27493"
                           zFract="0.19239109"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.12222"
                           xFract="0.25144787"
                           y3="4.21309"
                           yFract="0.49918128"
                           z3="8.70874"
                           zFract="0.39193249"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.19163"
                           xFract="0.49663863"
                           y3="4.15436"
                           yFract="0.49222275"
                           z3="6.49188"
                           zFract="0.29216382"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.12603"
                           xFract="0.48886611"
                           y3="2.13942"
                           yFract="0.25348578"
                           z3="8.76197"
                           zFract="0.39432808"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.27142"
                           xFract="0.74305924"
                           y3="2.14168"
                           yFract="0.25375355"
                           z3="6.38233"
                           zFract="0.28723357"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.09793"
                           xFract="0.01160308"
                           y3="2.13114"
                           yFract="0.25250474"
                           z3="8.79939"
                           zFract="0.39601215"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10823"
                           xFract="0.24979028"
                           y3="0.00874"
                           yFract="0.00103555"
                           z3="4.25081"
                           zFract="0.19130558"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.02639"
                           xFract="-0.00312678"
                           y3="2.13478"
                           yFract="0.25293602"
                           z3="4.27656"
                           zFract="0.19246445"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.31297"
                           xFract="0.74798223"
                           y3="6.30119"
                           yFract="0.74658649"
                           z3="6.41149"
                           zFract="0.2885459"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.04647"
                           xFract="0.00550592"
                           y3="4.17828"
                           yFract="0.49505687"
                           z3="6.48252"
                           zFract="0.29174257"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.20226"
                           xFract="0.4978981"
                           y3="6.3331"
                           yFract="0.7503673"
                           z3="8.50632"
                           zFract="0.38282268"/>
                     <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="-0.05284"
                           xFract="-0.00626066"
                           y3="2.11114"
                           yFract="0.25013507"
                           z3="6.34189"
                           zFract="0.28541359"/>
                     <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="2.07556"
                           xFract="0.24591943"
                           y3="0.00501"
                           yFract="0.0005936"
                           z3="6.44559"
                           zFract="0.29008056"/>
                     <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"
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                           xFract="-0.00298697"
                           y3="-0.01881"
                           yFract="-0.00222867"
                           z3="4.29951"
                           zFract="0.1934973"/>
                     <atom elementType="O"
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                           x3="0.04214"
                           xFract="0.00499289"
                           y3="0.01405"
                           yFract="0.00166469"
                           z3="8.5832"
                           zFract="0.38628263"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25099171"
                           y3="2.12389"
                           yFract="0.25164573"
                           z3="4.23774"
                           zFract="0.19071737"/>
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                           xFract="0.24705687"
                           y3="2.0647"
                           yFract="0.2446327"
                           z3="8.51178"
                           zFract="0.38306841"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.21528"
                           xFract="0.49944076"
                           y3="2.06157"
                           yFract="0.24426185"
                           z3="6.23818"
                           zFract="0.28074617"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74991825"
                           y3="0.0938"
                           yFract="0.01111374"
                           z3="6.45672"
                           zFract="0.29058146"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           xFract="0.50173934"
                           y3="-0.02799"
                           yFract="-0.00331635"
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                           zFract="0.19301845"/>
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                           xFract="0.49741351"
                           y3="0.08184"
                           yFract="0.00969668"
                           z3="8.56506"
                           zFract="0.38546625"/>
                     <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"/>
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a47" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a81" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.50">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.35937"
                           xFract="0.75347986"
                           y3="2.08477"
                           yFract="0.24701066"
                           z3="10.30949"
                           zFract="0.46397345"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0060"
                           xFract="0.0007109"
                           y3="0.04675"
                           yFract="0.0055391"
                           z3="6.45102"
                           zFract="0.29032493"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2244"
                           xFract="0.50052133"
                           y3="2.12751"
                           yFract="0.25207464"
                           z3="4.21922"
                           zFract="0.18988389"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.12033"
                           xFract="0.25122393"
                           y3="0.03449"
                           yFract="0.00408649"
                           z3="8.51341"
                           zFract="0.38314176"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.12716"
                           xFract="0.25203318"
                           y3="6.32363"
                           yFract="0.74924526"
                           z3="6.4136"
                           zFract="0.28864086"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.06146"
                           xFract="0.00728199"
                           y3="6.36497"
                           yFract="0.75414336"
                           z3="8.48119"
                           zFract="0.38169172"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.14362"
                           xFract="0.25398341"
                           y3="4.21893"
                           yFract="0.49987322"
                           z3="4.22132"
                           zFract="0.1899784"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.23192"
                           xFract="0.50141232"
                           y3="6.31341"
                           yFract="0.74803436"
                           z3="4.28287"
                           zFract="0.19274842"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.32805"
                           xFract="0.74976896"
                           y3="0.02739"
                           yFract="0.00324526"
                           z3="4.27711"
                           zFract="0.1924892"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.01356"
                           xFract="-0.00160664"
                           y3="6.3330"
                           yFract="0.75035545"
                           z3="4.27761"
                           zFract="0.1925117"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.34391"
                           xFract="0.7516481"
                           y3="0.02452"
                           yFract="0.00290521"
                           z3="8.5519"
                           zFract="0.38487399"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.30344"
                           xFract="0.74685308"
                           y3="4.25354"
                           yFract="0.50397393"
                           z3="8.67407"
                           zFract="0.39037219"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21064"
                           xFract="0.498891"
                           y3="0.05203"
                           yFract="0.00616469"
                           z3="6.42836"
                           zFract="0.28930513"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.11054"
                           xFract="0.25006398"
                           y3="2.14972"
                           yFract="0.25470616"
                           z3="6.43259"
                           zFract="0.2894955"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.31176"
                           xFract="0.74783886"
                           y3="4.22556"
                           yFract="0.50065877"
                           z3="4.28066"
                           zFract="0.19264896"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.12375"
                           xFract="0.25162915"
                           y3="4.2169"
                           yFract="0.4996327"
                           z3="8.74413"
                           zFract="0.3935252"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.18957"
                           xFract="0.49639455"
                           y3="4.15058"
                           yFract="0.49177488"
                           z3="6.51667"
                           zFract="0.29327948"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.12195"
                           xFract="0.4883827"
                           y3="2.14738"
                           yFract="0.25442891"
                           z3="8.79555"
                           zFract="0.39583933"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.27291"
                           xFract="0.74323578"
                           y3="2.14866"
                           yFract="0.25458057"
                           z3="6.39601"
                           zFract="0.28784923"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.09825"
                           xFract="0.011641"
                           y3="2.12948"
                           yFract="0.25230806"
                           z3="8.82369"
                           zFract="0.39710576"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10729"
                           xFract="0.24967891"
                           y3="0.01037"
                           yFract="0.00122867"
                           z3="4.25667"
                           zFract="0.19156931"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.02634"
                           xFract="-0.00312085"
                           y3="2.13555"
                           yFract="0.25302725"
                           z3="4.28189"
                           zFract="0.19270432"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.31618"
                           xFract="0.74836256"
                           y3="6.29482"
                           yFract="0.74583175"
                           z3="6.42552"
                           zFract="0.28917732"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.05022"
                           xFract="0.00595024"
                           y3="4.18294"
                           yFract="0.495609"
                           z3="6.50018"
                           zFract="0.29253735"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.20173"
                           xFract="0.49783531"
                           y3="6.32997"
                           yFract="0.74999645"
                           z3="8.53145"
                           zFract="0.38395365"/>
                     <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="-0.05628"
                           xFract="-0.00666825"
                           y3="2.1186"
                           yFract="0.25101896"
                           z3="6.34856"
                           zFract="0.28571377"/>
                     <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="2.07761"
                           xFract="0.24616232"
                           y3="0.00621"
                           yFract="0.00073578"
                           z3="6.45405"
                           zFract="0.2904613"/>
                     <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="-0.02598"
                           xFract="-0.0030782"
                           y3="-0.01738"
                           yFract="-0.00205924"
                           z3="4.31003"
                           zFract="0.19397075"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.04036"
                           xFract="0.00478199"
                           y3="0.0167"
                           yFract="0.00197867"
                           z3="8.59928"
                           zFract="0.3870063"/>
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                           id="a49"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2506173"
                           y3="2.12298"
                           yFract="0.25153791"
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                           zFract="0.1910027"/>
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                           xFract="0.24643602"
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                           yFract="0.24502488"
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                           zFract="0.38378398"/>
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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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                           yFract="0.24544313"
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                           zFract="0.2809667"/>
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                           xFract="0.7500"
                           y3="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.51">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.75424526"
                           y3="2.0829"
                           yFract="0.2467891"
                           z3="10.31641"
                           zFract="0.46428488"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="0.00519"
                           xFract="0.00061493"
                           y3="0.04702"
                           yFract="0.00557109"
                           z3="6.45885"
                           zFract="0.29067732"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2257"
                           xFract="0.50067536"
                           y3="2.12991"
                           yFract="0.252359"
                           z3="4.21952"
                           zFract="0.18989739"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.12125"
                           xFract="0.25133294"
                           y3="0.03428"
                           yFract="0.00406161"
                           z3="8.52151"
                           zFract="0.3835063"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.12586"
                           xFract="0.25187915"
                           y3="6.32273"
                           yFract="0.74913863"
                           z3="6.41979"
                           zFract="0.28891944"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.06107"
                           xFract="0.00723578"
                           y3="6.36594"
                           yFract="0.75425829"
                           z3="8.49154"
                           zFract="0.38215752"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.14721"
                           xFract="0.25440877"
                           y3="4.21803"
                           yFract="0.49976659"
                           z3="4.22552"
                           zFract="0.19016742"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.23074"
                           xFract="0.50127251"
                           y3="6.3127"
                           yFract="0.74795024"
                           z3="4.28604"
                           zFract="0.19289109"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.32804"
                           xFract="0.74976777"
                           y3="0.02843"
                           yFract="0.00336848"
                           z3="4.27751"
                           zFract="0.1925072"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.01214"
                           xFract="-0.00143839"
                           y3="6.33335"
                           yFract="0.75039692"
                           z3="4.28128"
                           zFract="0.19267687"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.34452"
                           xFract="0.75172038"
                           y3="0.02724"
                           yFract="0.00322749"
                           z3="8.55677"
                           zFract="0.38509316"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.29881"
                           xFract="0.7463045"
                           y3="4.25447"
                           yFract="0.50408412"
                           z3="8.68444"
                           zFract="0.39083888"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.20865"
                           xFract="0.49865521"
                           y3="0.05601"
                           yFract="0.00663626"
                           z3="6.43659"
                           zFract="0.28967552"/>
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                           x3="2.1095"
                           xFract="0.24994076"
                           y3="2.15089"
                           yFract="0.25484479"
                           z3="6.43583"
                           zFract="0.28964131"/>
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                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.31188"
                           xFract="0.74785308"
                           y3="4.2253"
                           yFract="0.50062796"
                           z3="4.28291"
                           zFract="0.19275023"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.12466"
                           xFract="0.25173697"
                           y3="4.21854"
                           yFract="0.49982701"
                           z3="8.76155"
                           zFract="0.39430918"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.18831"
                           xFract="0.49624526"
                           y3="4.14939"
                           yFract="0.49163389"
                           z3="6.52688"
                           zFract="0.29373897"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.11895"
                           xFract="0.48802725"
                           y3="2.15117"
                           yFract="0.25487796"
                           z3="8.81174"
                           zFract="0.39656796"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.27397"
                           xFract="0.74336137"
                           y3="2.15114"
                           yFract="0.25487441"
                           z3="6.40104"
                           zFract="0.28807561"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a31"
                           x3="0.09978"
                           xFract="0.01182227"
                           y3="2.12957"
                           yFract="0.25231872"
                           z3="8.83412"
                           zFract="0.39757516"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10753"
                           xFract="0.24970735"
                           y3="0.01041"
                           yFract="0.00123341"
                           z3="4.26066"
                           zFract="0.19174887"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.02746"
                           xFract="-0.00325355"
                           y3="2.13532"
                           yFract="0.2530"
                           z3="4.28329"
                           zFract="0.19276733"/>
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                           xFract="0.74850829"
                           y3="6.29198"
                           yFract="0.74549526"
                           z3="6.43322"
                           zFract="0.28952385"/>
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                           id="a39"
                           x3="0.05105"
                           xFract="0.00604858"
                           y3="4.18491"
                           yFract="0.49584242"
                           z3="6.50918"
                           zFract="0.29294239"/>
                     <atom elementType="Zn"
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           x3="4.20246"
                           xFract="0.4979218"
                           y3="6.32796"
                           yFract="0.74975829"
                           z3="8.54417"
                           zFract="0.3845261"/>
                     <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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                     <bond atomRefs2="a31 a48" order="S"/>
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                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a34 a66" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
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                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a47" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a81" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="6.37287"
                           xFract="0.75507938"
                           y3="2.08078"
                           yFract="0.24653791"
                           z3="10.33259"
                           zFract="0.46501305"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0036"
                           xFract="0.00042654"
                           y3="0.04739"
                           yFract="0.00561493"
                           z3="6.46752"
                           zFract="0.29106751"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22721"
                           xFract="0.50085427"
                           y3="2.13224"
                           yFract="0.25263507"
                           z3="4.22063"
                           zFract="0.18994734"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.12312"
                           xFract="0.2515545"
                           y3="0.03475"
                           yFract="0.0041173"
                           z3="8.53022"
                           zFract="0.38389829"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.12513"
                           xFract="0.25179265"
                           y3="6.32143"
                           yFract="0.7489846"
                           z3="6.42667"
                           zFract="0.28922907"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.06057"
                           xFract="0.00717654"
                           y3="6.36637"
                           yFract="0.75430924"
                           z3="8.50351"
                           zFract="0.38269622"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.15106"
                           xFract="0.25486493"
                           y3="4.21635"
                           yFract="0.49956754"
                           z3="4.22931"
                           zFract="0.19033798"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.22966"
                           xFract="0.50114455"
                           y3="6.3118"
                           yFract="0.7478436"
                           z3="4.28984"
                           zFract="0.19306211"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.32732"
                           xFract="0.74968246"
                           y3="0.02975"
                           yFract="0.00352488"
                           z3="4.27786"
                           zFract="0.19252295"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.01043"
                           xFract="-0.00123578"
                           y3="6.33356"
                           yFract="0.7504218"
                           z3="4.28503"
                           zFract="0.19284563"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.34456"
                           xFract="0.75172512"
                           y3="0.02925"
                           yFract="0.00346564"
                           z3="8.55996"
                           zFract="0.38523672"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.29353"
                           xFract="0.74567891"
                           y3="4.25567"
                           yFract="0.5042263"
                           z3="8.69606"
                           zFract="0.39136184"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2065"
                           xFract="0.49840047"
                           y3="0.05937"
                           yFract="0.00703436"
                           z3="6.44652"
                           zFract="0.29012241"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.10783"
                           xFract="0.24974289"
                           y3="2.15239"
                           yFract="0.25502251"
                           z3="6.4398"
                           zFract="0.28981998"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.31154"
                           xFract="0.7478128"
                           y3="4.22525"
                           yFract="0.50062204"
                           z3="4.28517"
                           zFract="0.19285194"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.12589"
                           xFract="0.2518827"
                           y3="4.22023"
                           yFract="0.50002725"
                           z3="8.78172"
                           zFract="0.39521692"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.18666"
                           xFract="0.49604976"
                           y3="4.14876"
                           yFract="0.49155924"
                           z3="6.53764"
                           zFract="0.29422322"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.11494"
                           xFract="0.48755213"
                           y3="2.1555"
                           yFract="0.255391"
                           z3="8.83057"
                           zFract="0.39741539"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.27556"
                           xFract="0.74354976"
                           y3="2.15341"
                           yFract="0.25514336"
                           z3="6.40611"
                           zFract="0.28830378"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.10194"
                           xFract="0.0120782"
                           y3="2.13042"
                           yFract="0.25241943"
                           z3="8.84562"
                           zFract="0.39809271"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10817"
                           xFract="0.24978318"
                           y3="0.00998"
                           yFract="0.00118246"
                           z3="4.26581"
                           zFract="0.19198065"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.02921"
                           xFract="-0.0034609"
                           y3="2.13509"
                           yFract="0.25297275"
                           z3="4.28463"
                           zFract="0.19282763"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.31843"
                           xFract="0.74862915"
                           y3="6.28909"
                           yFract="0.74515284"
                           z3="6.44238"
                           zFract="0.28993609"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.05148"
                           xFract="0.00609953"
                           y3="4.18677"
                           yFract="0.4960628"
                           z3="6.51975"
                           zFract="0.29341809"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.2038"
                           xFract="0.49808057"
                           y3="6.32528"
                           yFract="0.74944076"
                           z3="8.55912"
                           zFract="0.38519892"/>
                     <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="-0.06003"
                           xFract="-0.00711256"
                           y3="2.12385"
                           yFract="0.251641"
                           z3="6.35642"
                           zFract="0.28606751"/>
                     <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="2.08213"
                           xFract="0.24669787"
                           y3="0.00914"
                           yFract="0.00108294"
                           z3="6.46792"
                           zFract="0.29108551"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
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                           xFract="-0.00315521"
                           y3="-0.01607"
                           yFract="-0.00190403"
                           z3="4.31966"
                           zFract="0.19440414"/>
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                           xFract="0.00418602"
                           y3="0.01599"
                           yFract="0.00189455"
                           z3="8.60855"
                           zFract="0.38742349"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25049052"
                           y3="2.12081"
                           yFract="0.25128081"
                           z3="4.24897"
                           zFract="0.19122277"/>
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                           xFract="0.24573223"
                           y3="2.06772"
                           yFract="0.24499052"
                           z3="8.54189"
                           zFract="0.38442349"/>
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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="0.499609"
                           y3="2.0915"
                           yFract="0.24780806"
                           z3="6.24891"
                           zFract="0.28122907"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74966232"
                           y3="0.11061"
                           yFract="0.01310545"
                           z3="6.48729"
                           zFract="0.29195725"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50140877"
                           y3="-0.0295"
                           yFract="-0.00349526"
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                           zFract="0.19420522"/>
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                           xFract="0.49851659"
                           y3="0.10224"
                           yFract="0.01211374"
                           z3="8.58402"
                           zFract="0.38631953"/>
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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="6.29299"
                           xFract="0.74561493"
                           y3="2.08536"
                           yFract="0.24708057"
                           z3="4.03604"
                           zFract="0.18163996"/>
                     <atom elementType="O"
                           id="a61"
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a47" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a81" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.55">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.3764"
                           xFract="0.75549763"
                           y3="2.07972"
                           yFract="0.24641232"
                           z3="10.34071"
                           zFract="0.46537849"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0028"
                           xFract="0.00033175"
                           y3="0.04758"
                           yFract="0.00563744"
                           z3="6.47188"
                           zFract="0.29126373"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22797"
                           xFract="0.50094431"
                           y3="2.13342"
                           yFract="0.25277488"
                           z3="4.22118"
                           zFract="0.1899721"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.12405"
                           xFract="0.25166469"
                           y3="0.03498"
                           yFract="0.00414455"
                           z3="8.53458"
                           zFract="0.38409451"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.12477"
                           xFract="0.25175"
                           y3="6.32078"
                           yFract="0.74890758"
                           z3="6.43013"
                           zFract="0.28938479"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.06032"
                           xFract="0.00714692"
                           y3="6.36658"
                           yFract="0.75433412"
                           z3="8.50951"
                           zFract="0.38296625"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.15299"
                           xFract="0.2550936"
                           y3="4.21551"
                           yFract="0.49946801"
                           z3="4.23121"
                           zFract="0.19042349"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.22912"
                           xFract="0.50108057"
                           y3="6.31135"
                           yFract="0.74779028"
                           z3="4.29175"
                           zFract="0.19314806"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.32696"
                           xFract="0.74963981"
                           y3="0.03041"
                           yFract="0.00360308"
                           z3="4.27804"
                           zFract="0.19253105"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.00957"
                           xFract="-0.00113389"
                           y3="6.33366"
                           yFract="0.75043365"
                           z3="4.28691"
                           zFract="0.19293024"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.34458"
                           xFract="0.75172749"
                           y3="0.03026"
                           yFract="0.00358531"
                           z3="8.56156"
                           zFract="0.38530873"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.29088"
                           xFract="0.74536493"
                           y3="4.25627"
                           yFract="0.50429739"
                           z3="8.70189"
                           zFract="0.39162421"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.20542"
                           xFract="0.49827251"
                           y3="0.06106"
                           yFract="0.0072346"
                           z3="6.45151"
                           zFract="0.29034698"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.10699"
                           xFract="0.24964336"
                           y3="2.15315"
                           yFract="0.25511256"
                           z3="6.44179"
                           zFract="0.28990954"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.31137"
                           xFract="0.74779265"
                           y3="4.22522"
                           yFract="0.50061848"
                           z3="4.28631"
                           zFract="0.19290324"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1265"
                           xFract="0.25195498"
                           y3="4.22108"
                           yFract="0.50012796"
                           z3="8.79185"
                           zFract="0.39567282"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.18583"
                           xFract="0.49595142"
                           y3="4.14844"
                           yFract="0.49152133"
                           z3="6.54303"
                           zFract="0.2944658"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.11294"
                           xFract="0.48731517"
                           y3="2.15767"
                           yFract="0.2556481"
                           z3="8.84002"
                           zFract="0.39784068"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.27636"
                           xFract="0.74364455"
                           y3="2.15456"
                           yFract="0.25527962"
                           z3="6.40865"
                           zFract="0.28841809"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.10302"
                           xFract="0.01220616"
                           y3="2.13085"
                           yFract="0.25247038"
                           z3="8.8514"
                           zFract="0.39835284"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10848"
                           xFract="0.24981991"
                           y3="0.00976"
                           yFract="0.0011564"
                           z3="4.26839"
                           zFract="0.19209676"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.03009"
                           xFract="-0.00356517"
                           y3="2.13498"
                           yFract="0.25295972"
                           z3="4.28529"
                           zFract="0.19285734"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.31894"
                           xFract="0.74868957"
                           y3="6.28764"
                           yFract="0.74498104"
                           z3="6.44697"
                           zFract="0.29014266"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.05169"
                           xFract="0.00612441"
                           y3="4.1877"
                           yFract="0.49617299"
                           z3="6.52505"
                           zFract="0.29365662"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.20448"
                           xFract="0.49816114"
                           y3="6.32393"
                           yFract="0.74928081"
                           z3="8.56663"
                           zFract="0.3855369"/>
                     <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="-0.06102"
                           xFract="-0.00722986"
                           y3="2.12511"
                           yFract="0.25179028"
                           z3="6.35858"
                           zFract="0.28616472"/>
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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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                           id="a45"
                           x3="2.0834"
                           xFract="0.24684834"
                           y3="0.0100"
                           yFract="0.00118483"
                           z3="6.47194"
                           zFract="0.29126643"/>
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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="-0.02677"
                           xFract="-0.0031718"
                           y3="-0.01573"
                           yFract="-0.00186374"
                           z3="4.32215"
                           zFract="0.1945162"/>
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                           id="a48"
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                           xFract="0.00402014"
                           y3="0.01561"
                           yFract="0.00184953"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.25121327"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               </molecule>
               <molecule id="calculation.position.56">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.75549289"
                           y3="2.07995"
                           yFract="0.24643957"
                           z3="10.34078"
                           zFract="0.46538164"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.00266"
                           xFract="0.00031517"
                           y3="0.04764"
                           yFract="0.00564455"
                           z3="6.47121"
                           zFract="0.29123357"/>
                     <atom elementType="Ni"
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                           x3="4.22776"
                           xFract="0.50091943"
                           y3="2.13302"
                           yFract="0.25272749"
                           z3="4.22165"
                           zFract="0.18999325"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.12416"
                           xFract="0.25167773"
                           y3="0.03547"
                           yFract="0.00420261"
                           z3="8.53388"
                           zFract="0.38406301"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.12525"
                           xFract="0.25180687"
                           y3="6.3208"
                           yFract="0.74890995"
                           z3="6.43011"
                           zFract="0.28938389"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.06037"
                           xFract="0.00715284"
                           y3="6.36627"
                           yFract="0.75429739"
                           z3="8.50903"
                           zFract="0.38294464"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1525"
                           xFract="0.25503555"
                           y3="4.21537"
                           yFract="0.49945142"
                           z3="4.23057"
                           zFract="0.19039469"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.22951"
                           xFract="0.50112678"
                           y3="6.3114"
                           yFract="0.74779621"
                           z3="4.29178"
                           zFract="0.19314941"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.32662"
                           xFract="0.74959953"
                           y3="0.03023"
                           yFract="0.00358175"
                           z3="4.27832"
                           zFract="0.19254365"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.00979"
                           xFract="-0.00115995"
                           y3="6.33366"
                           yFract="0.75043365"
                           z3="4.28669"
                           zFract="0.19292034"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.34423"
                           xFract="0.75168602"
                           y3="0.02978"
                           yFract="0.00352844"
                           z3="8.56073"
                           zFract="0.38527138"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.29112"
                           xFract="0.74539336"
                           y3="4.25613"
                           yFract="0.50428081"
                           z3="8.7022"
                           zFract="0.39163816"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.20584"
                           xFract="0.49832227"
                           y3="0.06031"
                           yFract="0.00714573"
                           z3="6.45117"
                           zFract="0.29033168"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.10664"
                           xFract="0.2496019"
                           y3="2.15316"
                           yFract="0.25511374"
                           z3="6.44204"
                           zFract="0.28992079"/>
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                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a23"
                           x3="6.31114"
                           xFract="0.7477654"
                           y3="4.2256"
                           yFract="0.50066351"
                           z3="4.28609"
                           zFract="0.19289334"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a25"
                           x3="2.12663"
                           xFract="0.25197038"
                           y3="4.22096"
                           yFract="0.50011374"
                           z3="8.79144"
                           zFract="0.39565437"/>
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                           id="a26"
                           x3="4.18572"
                           xFract="0.49593839"
                           y3="4.14909"
                           yFract="0.49159834"
                           z3="6.54229"
                           zFract="0.29443249"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.11282"
                           xFract="0.48730095"
                           y3="2.1576"
                           yFract="0.25563981"
                           z3="8.83981"
                           zFract="0.39783123"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.27654"
                           xFract="0.74366588"
                           y3="2.15433"
                           yFract="0.25525237"
                           z3="6.40829"
                           zFract="0.28840189"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.10299"
                           xFract="0.01220261"
                           y3="2.13126"
                           yFract="0.25251896"
                           z3="8.85095"
                           zFract="0.39833258"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           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"/>
                     <atom elementType="Zn"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10859"
                           xFract="0.24983294"
                           y3="0.00954"
                           yFract="0.00113033"
                           z3="4.26848"
                           zFract="0.19210081"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.03009"
                           xFract="-0.00356517"
                           y3="2.1352"
                           yFract="0.25298578"
                           z3="4.28535"
                           zFract="0.19286004"/>
                     <atom elementType="Zn"
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                           xFract="0.74866469"
                           y3="6.28792"
                           yFract="0.74501422"
                           z3="6.44673"
                           zFract="0.29013186"/>
                     <atom elementType="Zn"
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                           x3="0.05149"
                           xFract="0.00610071"
                           y3="4.18737"
                           yFract="0.49613389"
                           z3="6.5249"
                           zFract="0.29364986"/>
                     <atom elementType="Zn"
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           x3="4.20449"
                           xFract="0.49816232"
                           y3="6.32376"
                           yFract="0.74926066"
                           z3="8.56649"
                           zFract="0.3855306"/>
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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="-0.06084"
                           xFract="-0.00720853"
                           y3="2.12468"
                           yFract="0.25173934"
                           z3="6.35854"
                           zFract="0.28616292"/>
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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="2.08335"
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                     <bond atomRefs2="a18 a55" order="S"/>
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                     <bond atomRefs2="a23 a60" order="S"/>
                     <bond atomRefs2="a24 a62" order="S"/>
                     <bond atomRefs2="a24 a66" order="S"/>
                     <bond atomRefs2="a24 a69" order="S"/>
                     <bond atomRefs2="a25 a68" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
                     <bond atomRefs2="a25 a78" order="S"/>
                     <bond atomRefs2="a26 a75" order="S"/>
                     <bond atomRefs2="a26 a53" order="S"/>
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                     <bond atomRefs2="a27 a69" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a27 a66" order="S"/>
                     <bond atomRefs2="a27 a49" order="S"/>
                     <bond atomRefs2="a27 a76" order="S"/>
                     <bond atomRefs2="a28 a58" order="S"/>
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                     <bond atomRefs2="a29 a75" order="S"/>
                     <bond atomRefs2="a29 a55" order="S"/>
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                     <bond atomRefs2="a30 a79" order="S"/>
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                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a30 a59" order="S"/>
                     <bond atomRefs2="a31 a51" order="S"/>
                     <bond atomRefs2="a31 a48" order="S"/>
                     <bond atomRefs2="a31 a68" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
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                     <bond atomRefs2="a32 a72" order="S"/>
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                     <bond atomRefs2="a32 a52" order="S"/>
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                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a34 a66" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a47" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a81" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="6.37598"
                           xFract="0.75544787"
                           y3="2.0820"
                           yFract="0.24668246"
                           z3="10.34134"
                           zFract="0.46540684"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00147"
                           xFract="0.00017417"
                           y3="0.04817"
                           yFract="0.00570735"
                           z3="6.46513"
                           zFract="0.29095995"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22581"
                           xFract="0.50068839"
                           y3="2.12941"
                           yFract="0.25229976"
                           z3="4.22591"
                           zFract="0.19018497"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.12511"
                           xFract="0.25179028"
                           y3="0.03988"
                           yFract="0.00472512"
                           z3="8.52758"
                           zFract="0.38377948"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.12954"
                           xFract="0.25231517"
                           y3="6.32098"
                           yFract="0.74893128"
                           z3="6.42999"
                           zFract="0.28937849"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.06082"
                           xFract="0.00720616"
                           y3="6.36344"
                           yFract="0.75396209"
                           z3="8.50465"
                           zFract="0.38274752"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.14804"
                           xFract="0.25450711"
                           y3="4.21409"
                           yFract="0.49929976"
                           z3="4.2248"
                           zFract="0.19013501"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2330"
                           xFract="0.50154028"
                           y3="6.31181"
                           yFract="0.74784479"
                           z3="4.2921"
                           zFract="0.19316382"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.32356"
                           xFract="0.74923697"
                           y3="0.02853"
                           yFract="0.00338033"
                           z3="4.28079"
                           zFract="0.19265482"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.01175"
                           xFract="-0.00139218"
                           y3="6.33359"
                           yFract="0.75042536"
                           z3="4.28471"
                           zFract="0.19283123"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.34109"
                           xFract="0.75131398"
                           y3="0.02555"
                           yFract="0.00302725"
                           z3="8.55323"
                           zFract="0.38493384"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.29332"
                           xFract="0.74565403"
                           y3="4.25488"
                           yFract="0.5041327"
                           z3="8.70501"
                           zFract="0.39176463"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.20963"
                           xFract="0.49877133"
                           y3="0.05363"
                           yFract="0.00635427"
                           z3="6.44818"
                           zFract="0.29019712"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.10351"
                           xFract="0.24923104"
                           y3="2.15333"
                           yFract="0.25513389"
                           z3="6.44429"
                           zFract="0.29002205"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.30909"
                           xFract="0.74752251"
                           y3="4.22898"
                           yFract="0.50106398"
                           z3="4.28411"
                           zFract="0.19280423"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.12773"
                           xFract="0.25210071"
                           y3="4.21984"
                           yFract="0.49998104"
                           z3="8.78771"
                           zFract="0.3954865"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.18476"
                           xFract="0.49582464"
                           y3="4.15493"
                           yFract="0.49229028"
                           z3="6.53565"
                           zFract="0.29413366"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.11176"
                           xFract="0.48717536"
                           y3="2.15694"
                           yFract="0.25556161"
                           z3="8.83793"
                           zFract="0.39774662"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.27819"
                           xFract="0.74386137"
                           y3="2.15234"
                           yFract="0.25501659"
                           z3="6.40508"
                           zFract="0.28825743"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.10275"
                           xFract="0.01217417"
                           y3="2.13497"
                           yFract="0.25295853"
                           z3="8.84689"
                           zFract="0.39814986"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10953"
                           xFract="0.24994431"
                           y3="0.00758"
                           yFract="0.0008981"
                           z3="4.26929"
                           zFract="0.19213726"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.03016"
                           xFract="-0.00357346"
                           y3="2.13722"
                           yFract="0.25322512"
                           z3="4.2859"
                           zFract="0.19288479"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.31681"
                           xFract="0.7484372"
                           y3="6.29046"
                           yFract="0.74531517"
                           z3="6.44456"
                           zFract="0.2900342"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.04964"
                           xFract="0.00588152"
                           y3="4.18443"
                           yFract="0.49578555"
                           z3="6.52346"
                           zFract="0.29358506"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.20458"
                           xFract="0.49817299"
                           y3="6.32224"
                           yFract="0.74908057"
                           z3="8.56519"
                           zFract="0.3854721"/>
                     <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="-0.05924"
                           xFract="-0.00701896"
                           y3="2.12077"
                           yFract="0.25127607"
                           z3="6.35815"
                           zFract="0.28614536"/>
                     <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="2.08291"
                           xFract="0.24679028"
                           y3="0.01084"
                           yFract="0.00128436"
                           z3="6.47628"
                           zFract="0.29146175"/>
                     <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="-0.0250"
                           xFract="-0.00296209"
                           y3="-0.01661"
                           yFract="-0.00196801"
                           z3="4.31899"
                           zFract="0.19437399"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.03646"
                           xFract="0.00431991"
                           y3="0.01201"
                           yFract="0.00142299"
                           z3="8.60457"
                           zFract="0.38724437"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25071682"
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                           yFract="0.25142417"
                           z3="4.24857"
                           zFract="0.19120477"/>
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                           xFract="0.24582464"
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                           yFract="0.24441825"
                           z3="8.54139"
                           zFract="0.38440099"/>
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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="0.49974763"
                           y3="2.10592"
                           yFract="0.24951659"
                           z3="6.2509"
                           zFract="0.28131863"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74959479"
                           y3="0.11502"
                           yFract="0.01362796"
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                           zFract="0.29172142"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50157938"
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                           yFract="-0.00295024"
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                           zFract="0.19439424"/>
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                           xFract="0.4982263"
                           y3="0.10462"
                           yFract="0.01239573"
                           z3="8.57996"
                           zFract="0.38613681"/>
                     <atom elementType="O"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="6.29524"
                           xFract="0.74588152"
                           y3="2.08088"
                           yFract="0.24654976"
                           z3="4.03828"
                           zFract="0.18174077"/>
                     <atom elementType="O"
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                           x3="6.44661"
                           xFract="0.76381635"
                           y3="2.12673"
                           yFract="0.25198223"
                           z3="9.35323"
                           zFract="0.42093744"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="0.00895"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <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="0.75393365"
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                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.60">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.37641"
                           xFract="0.75549882"
                           y3="2.08305"
                           yFract="0.24680687"
                           z3="10.33588"
                           zFract="0.46516112"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00116"
                           xFract="0.00013744"
                           y3="0.0481"
                           yFract="0.00569905"
                           z3="6.46283"
                           zFract="0.29085644"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22519"
                           xFract="0.50061493"
                           y3="2.1283"
                           yFract="0.25216825"
                           z3="4.22764"
                           zFract="0.19026283"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.12528"
                           xFract="0.25181043"
                           y3="0.04114"
                           yFract="0.00487441"
                           z3="8.52533"
                           zFract="0.38367822"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.13071"
                           xFract="0.25245379"
                           y3="6.3209"
                           yFract="0.7489218"
                           z3="6.43011"
                           zFract="0.28938389"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.06123"
                           xFract="0.00725474"
                           y3="6.36246"
                           yFract="0.75384597"
                           z3="8.50297"
                           zFract="0.38267192"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.14623"
                           xFract="0.25429265"
                           y3="4.21354"
                           yFract="0.4992346"
                           z3="4.22278"
                           zFract="0.1900441"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.23426"
                           xFract="0.50168957"
                           y3="6.31176"
                           yFract="0.74783886"
                           z3="4.29206"
                           zFract="0.19316202"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.32264"
                           xFract="0.74912796"
                           y3="0.02805"
                           yFract="0.00332346"
                           z3="4.28159"
                           zFract="0.19269082"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.01239"
                           xFract="-0.00146801"
                           y3="6.3334"
                           yFract="0.75040284"
                           z3="4.28406"
                           zFract="0.19280198"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.33998"
                           xFract="0.75118246"
                           y3="0.02387"
                           yFract="0.0028282"
                           z3="8.54987"
                           zFract="0.38478263"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.29406"
                           xFract="0.74574171"
                           y3="4.25441"
                           yFract="0.50407701"
                           z3="8.7055"
                           zFract="0.39178668"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21084"
                           xFract="0.49891469"
                           y3="0.05157"
                           yFract="0.00611019"
                           z3="6.44708"
                           zFract="0.29014761"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1023"
                           xFract="0.24908768"
                           y3="2.15346"
                           yFract="0.25514929"
                           z3="6.4451"
                           zFract="0.29005851"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.30822"
                           xFract="0.74741943"
                           y3="4.23018"
                           yFract="0.50120616"
                           z3="4.28328"
                           zFract="0.19276688"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.12833"
                           xFract="0.2521718"
                           y3="4.21953"
                           yFract="0.49994431"
                           z3="8.78652"
                           zFract="0.39543294"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.1842"
                           xFract="0.49575829"
                           y3="4.15744"
                           yFract="0.49258768"
                           z3="6.53278"
                           zFract="0.2940045"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.11123"
                           xFract="0.48711256"
                           y3="2.15685"
                           yFract="0.25555095"
                           z3="8.83742"
                           zFract="0.39772367"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.27888"
                           xFract="0.74394313"
                           y3="2.15169"
                           yFract="0.25493957"
                           z3="6.40364"
                           zFract="0.28819262"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.10281"
                           xFract="0.01218128"
                           y3="2.13641"
                           yFract="0.25312915"
                           z3="8.84516"
                           zFract="0.39807201"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10979"
                           xFract="0.24997512"
                           y3="0.00676"
                           yFract="0.00080095"
                           z3="4.26976"
                           zFract="0.19215842"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.03029"
                           xFract="-0.00358886"
                           y3="2.13783"
                           yFract="0.25329739"
                           z3="4.28599"
                           zFract="0.19288884"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.31642"
                           xFract="0.748391"
                           y3="6.29125"
                           yFract="0.74540877"
                           z3="6.44386"
                           zFract="0.2900027"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.04866"
                           xFract="0.0057654"
                           y3="4.18341"
                           yFract="0.49566469"
                           z3="6.52298"
                           zFract="0.29356346"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.2044"
                           xFract="0.49815166"
                           y3="6.3214"
                           yFract="0.74898104"
                           z3="8.56511"
                           zFract="0.3854685"/>
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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="-0.05857"
                           xFract="-0.00693957"
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                           yFract="0.25107109"
                           z3="6.35819"
                           zFract="0.28614716"/>
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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="0.24681043"
                           y3="0.01119"
                           yFract="0.00132583"
                           z3="6.47762"
                           zFract="0.29152205"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00287441"
                           y3="-0.01688"
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                           zFract="0.19432178"/>
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                           xFract="0.00441232"
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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.61">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.75557464"
                           y3="2.08463"
                           yFract="0.24699408"
                           z3="10.32769"
                           zFract="0.46479253"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.00068"
                           xFract="0.00008057"
                           y3="0.0480"
                           yFract="0.0056872"
                           z3="6.45936"
                           zFract="0.29070027"/>
                     <atom elementType="Ni"
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                           x3="4.22426"
                           xFract="0.50050474"
                           y3="2.12662"
                           yFract="0.25196919"
                           z3="4.23024"
                           zFract="0.19037984"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.12554"
                           xFract="0.25184123"
                           y3="0.04303"
                           yFract="0.00509834"
                           z3="8.52197"
                           zFract="0.383527"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.13248"
                           xFract="0.25266351"
                           y3="6.32079"
                           yFract="0.74890877"
                           z3="6.4303"
                           zFract="0.28939244"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.06185"
                           xFract="0.0073282"
                           y3="6.36099"
                           yFract="0.7536718"
                           z3="8.50045"
                           zFract="0.38255851"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1435"
                           xFract="0.25396919"
                           y3="4.21271"
                           yFract="0.49913626"
                           z3="4.21974"
                           zFract="0.18990729"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.23614"
                           xFract="0.50191232"
                           y3="6.31167"
                           yFract="0.7478282"
                           z3="4.2920"
                           zFract="0.19315932"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.32126"
                           xFract="0.74896445"
                           y3="0.02733"
                           yFract="0.00323815"
                           z3="4.2828"
                           zFract="0.19274527"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.01335"
                           xFract="-0.00158175"
                           y3="6.33312"
                           yFract="0.75036967"
                           z3="4.28308"
                           zFract="0.19275788"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.33833"
                           xFract="0.75098697"
                           y3="0.02137"
                           yFract="0.00253199"
                           z3="8.54483"
                           zFract="0.38455581"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.29519"
                           xFract="0.74587559"
                           y3="4.25371"
                           yFract="0.50399408"
                           z3="8.70623"
                           zFract="0.39181953"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21264"
                           xFract="0.49912796"
                           y3="0.04847"
                           yFract="0.00574289"
                           z3="6.44543"
                           zFract="0.29007336"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.10049"
                           xFract="0.24887322"
                           y3="2.15365"
                           yFract="0.2551718"
                           z3="6.44632"
                           zFract="0.29011341"/>
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                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.30691"
                           xFract="0.74726422"
                           y3="4.23199"
                           yFract="0.50142062"
                           z3="4.28203"
                           zFract="0.19271062"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a25"
                           x3="2.12923"
                           xFract="0.25227844"
                           y3="4.21906"
                           yFract="0.49988863"
                           z3="8.78474"
                           zFract="0.39535284"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.18336"
                           xFract="0.49565877"
                           y3="4.16121"
                           yFract="0.49303436"
                           z3="6.52848"
                           zFract="0.29381098"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.11045"
                           xFract="0.48702014"
                           y3="2.15672"
                           yFract="0.25553555"
                           z3="8.83665"
                           zFract="0.39768902"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.27992"
                           xFract="0.74406635"
                           y3="2.15072"
                           yFract="0.25482464"
                           z3="6.40147"
                           zFract="0.28809496"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.10291"
                           xFract="0.01219313"
                           y3="2.13856"
                           yFract="0.25338389"
                           z3="8.84256"
                           zFract="0.397955"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11019"
                           xFract="0.25002251"
                           y3="0.00554"
                           yFract="0.0006564"
                           z3="4.27047"
                           zFract="0.19219037"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.03049"
                           xFract="-0.00361256"
                           y3="2.13875"
                           yFract="0.2534064"
                           z3="4.28612"
                           zFract="0.19289469"/>
                     <atom elementType="Zn"
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                           x3="6.31584"
                           xFract="0.74832227"
                           y3="6.29244"
                           yFract="0.74554976"
                           z3="6.44281"
                           zFract="0.28995545"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.04719"
                           xFract="0.00559123"
                           y3="4.18188"
                           yFract="0.49548341"
                           z3="6.52226"
                           zFract="0.29353105"/>
                     <atom elementType="Zn"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a41"
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                           xFract="0.49812085"
                           y3="6.32014"
                           yFract="0.74883175"
                           z3="8.56498"
                           zFract="0.38546265"/>
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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="-0.05757"
                           xFract="-0.00682109"
                           y3="2.11644"
                           yFract="0.25076303"
                           z3="6.35824"
                           zFract="0.28614941"/>
                     <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="2.08334"
                           xFract="0.24684123"
                           y3="0.0117"
                           yFract="0.00138626"
                           z3="6.47963"
                           zFract="0.29161251"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
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                     <bond atomRefs2="a19 a75" order="S"/>
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                     <bond atomRefs2="a23 a60" order="S"/>
                     <bond atomRefs2="a24 a62" order="S"/>
                     <bond atomRefs2="a24 a66" order="S"/>
                     <bond atomRefs2="a24 a69" order="S"/>
                     <bond atomRefs2="a25 a68" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
                     <bond atomRefs2="a25 a78" order="S"/>
                     <bond atomRefs2="a26 a75" order="S"/>
                     <bond atomRefs2="a26 a53" order="S"/>
                     <bond atomRefs2="a26 a65" order="S"/>
                     <bond atomRefs2="a27 a69" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a27 a66" order="S"/>
                     <bond atomRefs2="a27 a49" order="S"/>
                     <bond atomRefs2="a27 a76" order="S"/>
                     <bond atomRefs2="a28 a58" order="S"/>
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                     <bond atomRefs2="a29 a75" order="S"/>
                     <bond atomRefs2="a29 a55" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a30 a79" order="S"/>
                     <bond atomRefs2="a30 a74" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a30 a59" order="S"/>
                     <bond atomRefs2="a31 a51" order="S"/>
                     <bond atomRefs2="a31 a48" order="S"/>
                     <bond atomRefs2="a31 a68" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
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                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a34 a66" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a47" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a81" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.63">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.37688"
                           xFract="0.7555545"
                           y3="2.08385"
                           yFract="0.24690166"
                           z3="10.33099"
                           zFract="0.46494104"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00106"
                           xFract="0.00012559"
                           y3="0.04783"
                           yFract="0.00566706"
                           z3="6.46116"
                           zFract="0.29078128"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22488"
                           xFract="0.5005782"
                           y3="2.1277"
                           yFract="0.25209716"
                           z3="4.22894"
                           zFract="0.19032133"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.12526"
                           xFract="0.25180806"
                           y3="0.04165"
                           yFract="0.00493483"
                           z3="8.5238"
                           zFract="0.38360936"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.13118"
                           xFract="0.25250948"
                           y3="6.32075"
                           yFract="0.74890403"
                           z3="6.43028"
                           zFract="0.28939154"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.06172"
                           xFract="0.0073128"
                           y3="6.36186"
                           yFract="0.75377488"
                           z3="8.5017"
                           zFract="0.38261476"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.14483"
                           xFract="0.25412678"
                           y3="4.21311"
                           yFract="0.49918365"
                           z3="4.2215"
                           zFract="0.1899865"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.23509"
                           xFract="0.50178791"
                           y3="6.31155"
                           yFract="0.74781398"
                           z3="4.29186"
                           zFract="0.19315302"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.32221"
                           xFract="0.74907701"
                           y3="0.02784"
                           yFract="0.00329858"
                           z3="4.28203"
                           zFract="0.19271062"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.01276"
                           xFract="-0.00151185"
                           y3="6.33314"
                           yFract="0.75037204"
                           z3="4.28366"
                           zFract="0.19278398"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.33928"
                           xFract="0.75109953"
                           y3="0.02268"
                           yFract="0.0026872"
                           z3="8.54708"
                           zFract="0.38465707"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.29457"
                           xFract="0.74580213"
                           y3="4.25405"
                           yFract="0.50403436"
                           z3="8.70529"
                           zFract="0.39177723"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21148"
                           xFract="0.49899052"
                           y3="0.0505"
                           yFract="0.00598341"
                           z3="6.44626"
                           zFract="0.29011071"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.10145"
                           xFract="0.24898697"
                           y3="2.15359"
                           yFract="0.25516469"
                           z3="6.4456"
                           zFract="0.29008101"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.30754"
                           xFract="0.74733886"
                           y3="4.23095"
                           yFract="0.50129739"
                           z3="4.28262"
                           zFract="0.19273717"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1289"
                           xFract="0.25223934"
                           y3="4.21939"
                           yFract="0.49992773"
                           z3="8.78573"
                           zFract="0.39539739"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.18365"
                           xFract="0.49569313"
                           y3="4.15945"
                           yFract="0.49282583"
                           z3="6.53041"
                           zFract="0.29389784"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.11081"
                           xFract="0.4870628"
                           y3="2.15689"
                           yFract="0.25555569"
                           z3="8.83709"
                           zFract="0.39770882"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.27941"
                           xFract="0.74400592"
                           y3="2.15132"
                           yFract="0.25489573"
                           z3="6.4024"
                           zFract="0.28813681"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.10294"
                           xFract="0.01219668"
                           y3="2.13742"
                           yFract="0.25324882"
                           z3="8.84373"
                           zFract="0.39800765"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1099"
                           xFract="0.24998815"
                           y3="0.00614"
                           yFract="0.00072749"
                           z3="4.27019"
                           zFract="0.19217777"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.03046"
                           xFract="-0.003609"
                           y3="2.13812"
                           yFract="0.25333175"
                           z3="4.28593"
                           zFract="0.19288614"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.31643"
                           xFract="0.74839218"
                           y3="6.29168"
                           yFract="0.74545972"
                           z3="6.4434"
                           zFract="0.289982"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.04772"
                           xFract="0.00565403"
                           y3="4.18277"
                           yFract="0.49558886"
                           z3="6.5226"
                           zFract="0.29354635"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.20411"
                           xFract="0.4981173"
                           y3="6.32061"
                           yFract="0.74888744"
                           z3="8.56528"
                           zFract="0.38547615"/>
                     <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="-0.05807"
                           xFract="-0.00688033"
                           y3="2.11762"
                           yFract="0.25090284"
                           z3="6.35832"
                           zFract="0.28615302"/>
                     <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="2.08346"
                           xFract="0.24685545"
                           y3="0.01144"
                           yFract="0.00135545"
                           z3="6.47832"
                           zFract="0.29155356"/>
                     <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="-0.02362"
                           xFract="-0.00279858"
                           y3="-0.01703"
                           yFract="-0.00201777"
                           z3="4.31689"
                           zFract="0.19427948"/>
                     <atom elementType="O"
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                           xFract="0.00446919"
                           y3="0.01015"
                           yFract="0.00120261"
                           z3="8.59991"
                           zFract="0.38703465"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25088507"
                           y3="2.12244"
                           yFract="0.25147393"
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                           xFract="0.24597512"
                           y3="2.06016"
                           yFract="0.24409479"
                           z3="8.53923"
                           zFract="0.38430378"/>
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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="0.49982227"
                           y3="2.11134"
                           yFract="0.25015877"
                           z3="6.25213"
                           zFract="0.28137399"/>
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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="0.74945142"
                           y3="0.11591"
                           yFract="0.01373341"
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                           zFract="0.2914622"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.50164573"
                           y3="-0.02282"
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                           xFract="0.49802251"
                           y3="0.10411"
                           yFract="0.01233531"
                           z3="8.57575"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="6.29644"
                           xFract="0.7460237"
                           y3="2.07761"
                           yFract="0.24616232"
                           z3="4.03887"
                           zFract="0.18176733"/>
                     <atom elementType="O"
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                           x3="6.4448"
                           xFract="0.7636019"
                           y3="2.12492"
                           yFract="0.25176777"
                           z3="9.35409"
                           zFract="0.42097615"/>
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="0.00965"
                           xFract="0.00114336"
                           y3="6.3469"
                           yFract="0.75200237"
                           z3="6.43792"
                           zFract="0.28973537"/>
                     <atom elementType="O"
                           id="a64"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.64">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="6.36237"
                           yFract="0.75383531"
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                           yFract="0.49918246"
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                           yFract="0.75032938"
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                           y3="0.02302"
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                           yFract="0.5000"
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                           xFract="0.7440"
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                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.65">
                  <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="6.37808"
                           xFract="0.75569668"
                           y3="2.08361"
                           yFract="0.24687322"
                           z3="10.32562"
                           zFract="0.46469937"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00239"
                           xFract="0.00028318"
                           y3="0.04588"
                           yFract="0.00543602"
                           z3="6.46252"
                           zFract="0.29084248"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22643"
                           xFract="0.50076185"
                           y3="2.13023"
                           yFract="0.25239692"
                           z3="4.22843"
                           zFract="0.19029838"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1238"
                           xFract="0.25163507"
                           y3="0.03734"
                           yFract="0.00442417"
                           z3="8.5259"
                           zFract="0.38370387"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.12705"
                           xFract="0.25202014"
                           y3="6.31987"
                           yFract="0.74879976"
                           z3="6.43093"
                           zFract="0.28942079"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.06323"
                           xFract="0.00749171"
                           y3="6.36338"
                           yFract="0.75395498"
                           z3="8.50217"
                           zFract="0.38263591"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.14511"
                           xFract="0.25415995"
                           y3="4.21309"
                           yFract="0.49918128"
                           z3="4.22433"
                           zFract="0.19011386"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.23369"
                           xFract="0.50162204"
                           y3="6.31009"
                           yFract="0.747641"
                           z3="4.29036"
                           zFract="0.19308551"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.32479"
                           xFract="0.7493827"
                           y3="0.02933"
                           yFract="0.00347512"
                           z3="4.28025"
                           zFract="0.19263051"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.01152"
                           xFract="-0.00136493"
                           y3="6.33205"
                           yFract="0.75024289"
                           z3="4.28466"
                           zFract="0.19282898"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.34081"
                           xFract="0.75128081"
                           y3="0.0237"
                           yFract="0.00280806"
                           z3="8.54574"
                           zFract="0.38459676"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.2938"
                           xFract="0.7457109"
                           y3="4.2541"
                           yFract="0.50404028"
                           z3="8.69991"
                           zFract="0.3915351"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.20876"
                           xFract="0.49866825"
                           y3="0.05544"
                           yFract="0.00656872"
                           z3="6.44666"
                           zFract="0.29012871"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.10236"
                           xFract="0.24909479"
                           y3="2.15385"
                           yFract="0.2551955"
                           z3="6.44431"
                           zFract="0.29002295"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.30759"
                           xFract="0.74734479"
                           y3="4.22936"
                           yFract="0.501109"
                           z3="4.28254"
                           zFract="0.19273357"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.12979"
                           xFract="0.25234479"
                           y3="4.22035"
                           yFract="0.50004147"
                           z3="8.78701"
                           zFract="0.395455"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.18269"
                           xFract="0.49557938"
                           y3="4.15982"
                           yFract="0.49286967"
                           z3="6.52933"
                           zFract="0.29384923"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.11069"
                           xFract="0.48704858"
                           y3="2.15791"
                           yFract="0.25567654"
                           z3="8.8378"
                           zFract="0.39774077"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.27928"
                           xFract="0.74399052"
                           y3="2.15251"
                           yFract="0.25503673"
                           z3="6.40143"
                           zFract="0.28809316"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.10364"
                           xFract="0.01227962"
                           y3="2.13643"
                           yFract="0.25313152"
                           z3="8.84304"
                           zFract="0.3979766"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10895"
                           xFract="0.24987559"
                           y3="0.00625"
                           yFract="0.00074052"
                           z3="4.27069"
                           zFract="0.19220027"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.03108"
                           xFract="-0.00368246"
                           y3="2.13633"
                           yFract="0.25311967"
                           z3="4.28484"
                           zFract="0.19283708"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.31923"
                           xFract="0.74872393"
                           y3="6.28994"
                           yFract="0.74525355"
                           z3="6.44423"
                           zFract="0.29001935"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.04622"
                           xFract="0.0054763"
                           y3="4.18421"
                           yFract="0.49575948"
                           z3="6.52255"
                           zFract="0.2935441"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.20271"
                           xFract="0.49795142"
                           y3="6.31937"
                           yFract="0.74874052"
                           z3="8.56748"
                           zFract="0.38557516"/>
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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="-0.05825"
                           xFract="-0.00690166"
                           y3="2.11711"
                           yFract="0.25084242"
                           z3="6.35928"
                           zFract="0.28619622"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.2471173"
                           y3="0.01127"
                           yFract="0.00133531"
                           z3="6.47518"
                           zFract="0.29141224"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00274408"
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                           zFract="0.19427003"/>
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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.66">
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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="0.75571327"
                           y3="2.08353"
                           yFract="0.24686374"
                           z3="10.32602"
                           zFract="0.46471737"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.00257"
                           xFract="0.0003045"
                           y3="0.04561"
                           yFract="0.00540403"
                           z3="6.46268"
                           zFract="0.29084968"/>
                     <atom elementType="Ni"
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                           x3="4.22665"
                           xFract="0.50078791"
                           y3="2.13058"
                           yFract="0.25243839"
                           z3="4.22838"
                           zFract="0.19029613"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.12364"
                           xFract="0.25161611"
                           y3="0.03676"
                           yFract="0.00435545"
                           z3="8.52617"
                           zFract="0.38371602"/>
                     <atom elementType="Ni"
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                           x3="2.12654"
                           xFract="0.25195972"
                           y3="6.31973"
                           yFract="0.74878318"
                           z3="6.43101"
                           zFract="0.28942439"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.06346"
                           xFract="0.00751896"
                           y3="6.36358"
                           yFract="0.75397867"
                           z3="8.50225"
                           zFract="0.38263951"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1451"
                           xFract="0.25415877"
                           y3="4.21306"
                           yFract="0.49917773"
                           z3="4.22473"
                           zFract="0.19013186"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2335"
                           xFract="0.50159953"
                           y3="6.30992"
                           yFract="0.74762085"
                           z3="4.29017"
                           zFract="0.19307696"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.32514"
                           xFract="0.74942417"
                           y3="0.0295"
                           yFract="0.00349526"
                           z3="4.2800"
                           zFract="0.19261926"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.01134"
                           xFract="-0.0013436"
                           y3="6.3319"
                           yFract="0.75022512"
                           z3="4.28478"
                           zFract="0.19283438"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3410"
                           xFract="0.75130332"
                           y3="0.02384"
                           yFract="0.00282464"
                           z3="8.54541"
                           zFract="0.38458191"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.29368"
                           xFract="0.74569668"
                           y3="4.2541"
                           yFract="0.50404028"
                           z3="8.69913"
                           zFract="0.3915"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.20836"
                           xFract="0.49862085"
                           y3="0.05612"
                           yFract="0.00664929"
                           z3="6.4467"
                           zFract="0.29013051"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.10246"
                           xFract="0.24910664"
                           y3="2.1539"
                           yFract="0.25520142"
                           z3="6.44414"
                           zFract="0.2900153"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.30758"
                           xFract="0.7473436"
                           y3="4.22916"
                           yFract="0.50108531"
                           z3="4.2825"
                           zFract="0.19273177"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a25"
                           x3="2.12996"
                           xFract="0.25236493"
                           y3="4.22047"
                           yFract="0.50005569"
                           z3="8.78724"
                           zFract="0.39546535"/>
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                           id="a26"
                           x3="4.18254"
                           xFract="0.49556161"
                           y3="4.15998"
                           yFract="0.49288863"
                           z3="6.52908"
                           zFract="0.29383798"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.11064"
                           xFract="0.48704265"
                           y3="2.15807"
                           yFract="0.2556955"
                           z3="8.83795"
                           zFract="0.39774752"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.27929"
                           xFract="0.74399171"
                           y3="2.15268"
                           yFract="0.25505687"
                           z3="6.40124"
                           zFract="0.28808461"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.10374"
                           xFract="0.01229147"
                           y3="2.13633"
                           yFract="0.25311967"
                           z3="8.8429"
                           zFract="0.3979703"/>
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                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a36"
                           x3="2.10885"
                           xFract="0.24986374"
                           y3="0.00623"
                           yFract="0.00073815"
                           z3="4.27079"
                           zFract="0.19220477"/>
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                           id="a37"
                           x3="-0.03116"
                           xFract="-0.00369194"
                           y3="2.13606"
                           yFract="0.25308768"
                           z3="4.28469"
                           zFract="0.19283033"/>
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                           id="a38"
                           x3="6.31961"
                           xFract="0.74876896"
                           y3="6.2897"
                           yFract="0.74522512"
                           z3="6.44436"
                           zFract="0.2900252"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.04593"
                           xFract="0.00544194"
                           y3="4.18436"
                           yFract="0.49577725"
                           z3="6.52256"
                           zFract="0.29354455"/>
                     <atom elementType="Zn"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           xFract="0.49793246"
                           y3="6.31915"
                           yFract="0.74871445"
                           z3="8.56783"
                           zFract="0.38559091"/>
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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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                           y3="2.11698"
                           yFract="0.25082701"
                           z3="6.35942"
                           zFract="0.28620252"/>
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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="0.24715758"
                           y3="0.01124"
                           yFract="0.00133175"
                           z3="6.47474"
                           zFract="0.29139244"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a19 a61" order="S"/>
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                     <bond atomRefs2="a23 a60" order="S"/>
                     <bond atomRefs2="a24 a62" order="S"/>
                     <bond atomRefs2="a24 a66" order="S"/>
                     <bond atomRefs2="a24 a69" order="S"/>
                     <bond atomRefs2="a25 a68" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
                     <bond atomRefs2="a25 a78" order="S"/>
                     <bond atomRefs2="a26 a75" order="S"/>
                     <bond atomRefs2="a26 a53" order="S"/>
                     <bond atomRefs2="a26 a65" order="S"/>
                     <bond atomRefs2="a27 a69" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a27 a66" order="S"/>
                     <bond atomRefs2="a27 a49" order="S"/>
                     <bond atomRefs2="a27 a76" order="S"/>
                     <bond atomRefs2="a28 a58" order="S"/>
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                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a75" order="S"/>
                     <bond atomRefs2="a29 a55" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a30 a79" order="S"/>
                     <bond atomRefs2="a30 a74" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a30 a59" order="S"/>
                     <bond atomRefs2="a31 a51" order="S"/>
                     <bond atomRefs2="a31 a48" order="S"/>
                     <bond atomRefs2="a31 a68" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a34 a66" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a47" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a81" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.68">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.3788"
                           xFract="0.75578199"
                           y3="2.08322"
                           yFract="0.24682701"
                           z3="10.32768"
                           zFract="0.46479208"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00333"
                           xFract="0.00039455"
                           y3="0.04449"
                           yFract="0.00527133"
                           z3="6.46332"
                           zFract="0.29087849"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22753"
                           xFract="0.50089218"
                           y3="2.13202"
                           yFract="0.252609"
                           z3="4.22819"
                           zFract="0.19028758"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.12295"
                           xFract="0.25153436"
                           y3="0.03439"
                           yFract="0.00407464"
                           z3="8.52727"
                           zFract="0.38376553"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.12444"
                           xFract="0.2517109"
                           y3="6.31916"
                           yFract="0.74871564"
                           z3="6.43132"
                           zFract="0.28943834"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0644"
                           xFract="0.00763033"
                           y3="6.3644"
                           yFract="0.75407583"
                           z3="8.50254"
                           zFract="0.38265257"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.14508"
                           xFract="0.2541564"
                           y3="4.21295"
                           yFract="0.49916469"
                           z3="4.22637"
                           zFract="0.19020567"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2327"
                           xFract="0.50150474"
                           y3="6.30919"
                           yFract="0.74753436"
                           z3="4.28939"
                           zFract="0.19304185"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.32656"
                           xFract="0.74959242"
                           y3="0.03021"
                           yFract="0.00357938"
                           z3="4.27901"
                           zFract="0.19257471"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.01062"
                           xFract="-0.00125829"
                           y3="6.33126"
                           yFract="0.75014929"
                           z3="4.28525"
                           zFract="0.19285554"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3418"
                           xFract="0.7513981"
                           y3="0.02441"
                           yFract="0.00289218"
                           z3="8.54408"
                           zFract="0.38452205"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.29317"
                           xFract="0.74563626"
                           y3="4.25408"
                           yFract="0.50403791"
                           z3="8.69589"
                           zFract="0.39135419"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.20672"
                           xFract="0.49842654"
                           y3="0.05892"
                           yFract="0.00698104"
                           z3="6.44686"
                           zFract="0.29013771"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.10288"
                           xFract="0.2491564"
                           y3="2.15409"
                           yFract="0.25522393"
                           z3="6.44346"
                           zFract="0.2899847"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.30756"
                           xFract="0.74734123"
                           y3="4.2283"
                           yFract="0.50098341"
                           z3="4.2823"
                           zFract="0.19272277"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1307"
                           xFract="0.25245261"
                           y3="4.22096"
                           yFract="0.50011374"
                           z3="8.78821"
                           zFract="0.395509"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.18191"
                           xFract="0.49548697"
                           y3="4.16066"
                           yFract="0.49296919"
                           z3="6.52804"
                           zFract="0.29379118"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.11045"
                           xFract="0.48702014"
                           y3="2.15875"
                           yFract="0.25577607"
                           z3="8.83855"
                           zFract="0.39777453"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.27933"
                           xFract="0.74399645"
                           y3="2.15335"
                           yFract="0.25513626"
                           z3="6.40045"
                           zFract="0.28804905"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.10414"
                           xFract="0.01233886"
                           y3="2.13592"
                           yFract="0.25307109"
                           z3="8.84231"
                           zFract="0.39794374"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1084"
                           xFract="0.24981043"
                           y3="0.00616"
                           yFract="0.00072986"
                           z3="4.27119"
                           zFract="0.19222277"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.0315"
                           xFract="-0.00373223"
                           y3="2.13495"
                           yFract="0.25295616"
                           z3="4.28408"
                           zFract="0.19280288"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.32117"
                           xFract="0.74895379"
                           y3="6.28871"
                           yFract="0.74510782"
                           z3="6.44488"
                           zFract="0.2900486"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.04475"
                           xFract="0.00530213"
                           y3="4.18502"
                           yFract="0.49585545"
                           z3="6.52261"
                           zFract="0.2935468"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.2019"
                           xFract="0.49785545"
                           y3="6.31821"
                           yFract="0.74860308"
                           z3="8.56928"
                           zFract="0.38565617"/>
                     <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="-0.05836"
                           xFract="-0.00691469"
                           y3="2.11644"
                           yFract="0.25076303"
                           z3="6.35998"
                           zFract="0.28622772"/>
                     <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="2.08744"
                           xFract="0.24732701"
                           y3="0.01112"
                           yFract="0.00131754"
                           z3="6.47292"
                           zFract="0.29131053"/>
                     <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="-0.02262"
                           xFract="-0.00268009"
                           y3="-0.01614"
                           yFract="-0.00191232"
                           z3="4.31636"
                           zFract="0.19425563"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="0.00421445"
                           y3="0.0130"
                           yFract="0.00154028"
                           z3="8.59622"
                           zFract="0.38686859"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25087204"
                           y3="2.11882"
                           yFract="0.25104502"
                           z3="4.24828"
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                           xFract="0.24583412"
                           y3="2.0617"
                           yFract="0.24427725"
                           z3="8.54174"
                           zFract="0.38441674"/>
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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="0.49983886"
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                           yFract="0.2500"
                           z3="6.25684"
                           zFract="0.28158596"/>
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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="0.74909479"
                           y3="0.11638"
                           yFract="0.0137891"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.50134597"
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                           yFract="-0.00311848"
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                           xFract="0.4984455"
                           y3="0.10262"
                           yFract="0.01215877"
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                           zFract="0.38576508"/>
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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="6.29504"
                           xFract="0.74585782"
                           y3="2.07597"
                           yFract="0.24596801"
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                           zFract="0.18175068"/>
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                           xFract="0.76357938"
                           y3="2.12608"
                           yFract="0.25190521"
                           z3="9.35266"
                           zFract="0.42091179"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.01187"
                           xFract="0.0014064"
                           y3="6.34609"
                           yFract="0.7519064"
                           z3="6.43331"
                           zFract="0.2895279"/>
                     <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"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.69">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           yFract="0.75406517"
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                           yFract="0.0035628"
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                           yFract="0.75015403"
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                           y3="0.02437"
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                           yFract="0.00695853"
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                           xFract="0.0000"
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                           y3="2.15878"
                           yFract="0.25577962"
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                           y3="2.15332"
                           yFract="0.2551327"
                           z3="6.40034"
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                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.70">
                  <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="6.37923"
                           xFract="0.75583294"
                           y3="2.08333"
                           yFract="0.24684005"
                           z3="10.32757"
                           zFract="0.46478713"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0031"
                           xFract="0.0003673"
                           y3="0.04476"
                           yFract="0.00530332"
                           z3="6.4627"
                           zFract="0.29085059"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22734"
                           xFract="0.50086967"
                           y3="2.13167"
                           yFract="0.25256754"
                           z3="4.22856"
                           zFract="0.19030423"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.12363"
                           xFract="0.25161493"
                           y3="0.03541"
                           yFract="0.0041955"
                           z3="8.52676"
                           zFract="0.38374257"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.12563"
                           xFract="0.2518519"
                           y3="6.31906"
                           yFract="0.74870379"
                           z3="6.43112"
                           zFract="0.28942934"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.06434"
                           xFract="0.00762322"
                           y3="6.36404"
                           yFract="0.75403318"
                           z3="8.50265"
                           zFract="0.38265752"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.14466"
                           xFract="0.25410664"
                           y3="4.21263"
                           yFract="0.49912678"
                           z3="4.22609"
                           zFract="0.19019307"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="4.23296"
                           xFract="0.50153555"
                           y3="6.30964"
                           yFract="0.74758768"
                           z3="4.28984"
                           zFract="0.19306211"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.32602"
                           xFract="0.74952844"
                           y3="0.02965"
                           yFract="0.00351303"
                           z3="4.27931"
                           zFract="0.19258821"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.0108"
                           xFract="-0.00127962"
                           y3="6.33139"
                           yFract="0.75016469"
                           z3="4.28491"
                           zFract="0.19284023"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3414"
                           xFract="0.75135071"
                           y3="0.02426"
                           yFract="0.00287441"
                           z3="8.54292"
                           zFract="0.38446985"/>
                     <atom elementType="Mg"
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                           x3="6.29309"
                           xFract="0.74562678"
                           y3="4.25402"
                           yFract="0.50403081"
                           z3="8.69628"
                           zFract="0.39137174"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2069"
                           xFract="0.49844787"
                           y3="0.05817"
                           yFract="0.00689218"
                           z3="6.4467"
                           zFract="0.29013051"/>
                     <atom elementType="Mg"
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                           x3="2.10253"
                           xFract="0.24911493"
                           y3="2.15419"
                           yFract="0.25523578"
                           z3="6.4438"
                           zFract="0.2900"/>
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                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.30748"
                           xFract="0.74733175"
                           y3="4.22866"
                           yFract="0.50102607"
                           z3="4.28214"
                           zFract="0.19271557"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a25"
                           x3="2.13113"
                           xFract="0.25250355"
                           y3="4.22068"
                           yFract="0.50008057"
                           z3="8.78875"
                           zFract="0.3955333"/>
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                           x3="4.18193"
                           xFract="0.49548934"
                           y3="4.16164"
                           yFract="0.49308531"
                           z3="6.52722"
                           zFract="0.29375428"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a28"
                           x3="4.11018"
                           xFract="0.48698815"
                           y3="2.15888"
                           yFract="0.25579147"
                           z3="8.8390"
                           zFract="0.39779478"/>
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                           id="a29"
                           x3="6.27963"
                           xFract="0.74403199"
                           y3="2.15322"
                           yFract="0.25512085"
                           z3="6.4000"
                           zFract="0.2880288"/>
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                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.01233886"
                           y3="2.13641"
                           yFract="0.25312915"
                           z3="8.84189"
                           zFract="0.39792484"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a33"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.5000"
                           z3="2.10979"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           y3="0.00583"
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                           xFract="-0.00372156"
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                           yFract="0.25296801"
                           z3="4.28428"
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                           xFract="0.74889218"
                           y3="6.28899"
                           yFract="0.745141"
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                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.49793246"
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                           yFract="0.74855569"
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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.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>
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                           xFract="0.75590877"
                           y3="2.08349"
                           yFract="0.246859"
                           z3="10.3274"
                           zFract="0.46477948"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.00277"
                           xFract="0.0003282"
                           y3="0.04518"
                           yFract="0.00535308"
                           z3="6.46177"
                           zFract="0.29080873"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22704"
                           xFract="0.50083412"
                           y3="2.13114"
                           yFract="0.25250474"
                           z3="4.22911"
                           zFract="0.19032898"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.12465"
                           xFract="0.25173578"
                           y3="0.03694"
                           yFract="0.00437678"
                           z3="8.52598"
                           zFract="0.38370747"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.12741"
                           xFract="0.2520628"
                           y3="6.3189"
                           yFract="0.74868483"
                           z3="6.43082"
                           zFract="0.28941584"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.06427"
                           xFract="0.00761493"
                           y3="6.36349"
                           yFract="0.75396801"
                           z3="8.50281"
                           zFract="0.38266472"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.14404"
                           xFract="0.25403318"
                           y3="4.21215"
                           yFract="0.49906991"
                           z3="4.22567"
                           zFract="0.19017417"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.23334"
                           xFract="0.50158057"
                           y3="6.31032"
                           yFract="0.74766825"
                           z3="4.29052"
                           zFract="0.19309271"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3252"
                           xFract="0.74943128"
                           y3="0.02881"
                           yFract="0.00341351"
                           z3="4.27976"
                           zFract="0.19260846"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.01107"
                           xFract="-0.00131161"
                           y3="6.33159"
                           yFract="0.75018839"
                           z3="4.28439"
                           zFract="0.19281683"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.34079"
                           xFract="0.75127844"
                           y3="0.02403"
                           yFract="0.00284716"
                           z3="8.54118"
                           zFract="0.38439154"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.29297"
                           xFract="0.74561256"
                           y3="4.25395"
                           yFract="0.50402251"
                           z3="8.69687"
                           zFract="0.39139829"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.20718"
                           xFract="0.49848104"
                           y3="0.05705"
                           yFract="0.00675948"
                           z3="6.44646"
                           zFract="0.29011971"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1020"
                           xFract="0.24905213"
                           y3="2.15433"
                           yFract="0.25525237"
                           z3="6.44431"
                           zFract="0.29002295"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.30735"
                           xFract="0.74731635"
                           y3="4.22919"
                           yFract="0.50108886"
                           z3="4.28189"
                           zFract="0.19270432"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.13178"
                           xFract="0.25258057"
                           y3="4.22026"
                           yFract="0.50003081"
                           z3="8.78956"
                           zFract="0.39556976"/>
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                           id="a26"
                           x3="4.18194"
                           xFract="0.49549052"
                           y3="4.16312"
                           yFract="0.49326066"
                           z3="6.52598"
                           zFract="0.29369847"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.10977"
                           xFract="0.48693957"
                           y3="2.15906"
                           yFract="0.2558128"
                           z3="8.83966"
                           zFract="0.39782448"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.28007"
                           xFract="0.74408412"
                           y3="2.15302"
                           yFract="0.25509716"
                           z3="6.39934"
                           zFract="0.2879991"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.10414"
                           xFract="0.01233886"
                           y3="2.13715"
                           yFract="0.25321682"
                           z3="8.84126"
                           zFract="0.39789649"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10931"
                           xFract="0.24991825"
                           y3="0.00532"
                           yFract="0.00063033"
                           z3="4.27157"
                           zFract="0.19223987"/>
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                           id="a37"
                           x3="-0.03127"
                           xFract="-0.00370498"
                           y3="2.1352"
                           yFract="0.25298578"
                           z3="4.28459"
                           zFract="0.19282583"/>
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                           x3="6.31987"
                           xFract="0.74879976"
                           y3="6.28942"
                           yFract="0.74519194"
                           z3="6.44487"
                           zFract="0.29004815"/>
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                           x3="0.04316"
                           xFract="0.00511374"
                           y3="4.18347"
                           yFract="0.4956718"
                           z3="6.5231"
                           zFract="0.29356886"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.20353"
                           xFract="0.49804858"
                           y3="6.31719"
                           yFract="0.74848223"
                           z3="8.56987"
                           zFract="0.38568272"/>
                     <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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                           x3="-0.05854"
                           xFract="-0.00693602"
                           y3="2.11537"
                           yFract="0.25063626"
                           z3="6.35947"
                           zFract="0.28620477"/>
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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="2.08743"
                           xFract="0.24732583"
                           y3="0.01109"
                           yFract="0.00131398"
                           z3="6.47394"
                           zFract="0.29135644"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00258768"
                           y3="-0.01666"
                           yFract="-0.00197393"
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                           zFract="0.19423042"/>
                     <atom elementType="O"
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                           x3="0.03557"
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                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
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                     <bond atomRefs2="a23 a80" order="S"/>
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                     <bond atomRefs2="a23 a60" order="S"/>
                     <bond atomRefs2="a24 a62" order="S"/>
                     <bond atomRefs2="a24 a66" order="S"/>
                     <bond atomRefs2="a24 a69" order="S"/>
                     <bond atomRefs2="a25 a68" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
                     <bond atomRefs2="a25 a78" order="S"/>
                     <bond atomRefs2="a26 a75" order="S"/>
                     <bond atomRefs2="a26 a53" order="S"/>
                     <bond atomRefs2="a26 a65" order="S"/>
                     <bond atomRefs2="a27 a69" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a27 a66" order="S"/>
                     <bond atomRefs2="a27 a49" order="S"/>
                     <bond atomRefs2="a27 a76" order="S"/>
                     <bond atomRefs2="a28 a58" order="S"/>
                     <bond atomRefs2="a28 a78" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a75" order="S"/>
                     <bond atomRefs2="a29 a55" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a30 a79" order="S"/>
                     <bond atomRefs2="a30 a74" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a30 a59" order="S"/>
                     <bond atomRefs2="a31 a51" order="S"/>
                     <bond atomRefs2="a31 a48" order="S"/>
                     <bond atomRefs2="a31 a68" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a34 a66" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a47" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a81" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.73">
                  <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="6.38033"
                           xFract="0.75596327"
                           y3="2.0836"
                           yFract="0.24687204"
                           z3="10.32728"
                           zFract="0.46477408"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00253"
                           xFract="0.00029976"
                           y3="0.04547"
                           yFract="0.00538744"
                           z3="6.4611"
                           zFract="0.29077858"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22683"
                           xFract="0.50080924"
                           y3="2.13076"
                           yFract="0.25245972"
                           z3="4.2295"
                           zFract="0.19034653"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.12538"
                           xFract="0.25182227"
                           y3="0.03803"
                           yFract="0.00450592"
                           z3="8.52543"
                           zFract="0.38368272"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.12869"
                           xFract="0.25221445"
                           y3="6.3188"
                           yFract="0.74867299"
                           z3="6.43061"
                           zFract="0.28940639"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.06421"
                           xFract="0.00760782"
                           y3="6.36311"
                           yFract="0.75392299"
                           z3="8.50293"
                           zFract="0.38267012"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.14359"
                           xFract="0.25397986"
                           y3="4.21181"
                           yFract="0.49902962"
                           z3="4.22538"
                           zFract="0.19016112"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.23362"
                           xFract="0.50161374"
                           y3="6.3108"
                           yFract="0.74772512"
                           z3="4.2910"
                           zFract="0.19311431"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.32461"
                           xFract="0.74936137"
                           y3="0.02821"
                           yFract="0.00334242"
                           z3="4.28008"
                           zFract="0.19262286"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.01126"
                           xFract="-0.00133412"
                           y3="6.33173"
                           yFract="0.75020498"
                           z3="4.28403"
                           zFract="0.19280063"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.34035"
                           xFract="0.7512263"
                           y3="0.02387"
                           yFract="0.0028282"
                           z3="8.53993"
                           zFract="0.38433528"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.29288"
                           xFract="0.7456019"
                           y3="4.25389"
                           yFract="0.5040154"
                           z3="8.69729"
                           zFract="0.39141719"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.20738"
                           xFract="0.49850474"
                           y3="0.05624"
                           yFract="0.00666351"
                           z3="6.44629"
                           zFract="0.29011206"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.10163"
                           xFract="0.24900829"
                           y3="2.15443"
                           yFract="0.25526422"
                           z3="6.44468"
                           zFract="0.2900396"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.30725"
                           xFract="0.7473045"
                           y3="4.22957"
                           yFract="0.50113389"
                           z3="4.28171"
                           zFract="0.19269622"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.13225"
                           xFract="0.25263626"
                           y3="4.21996"
                           yFract="0.49999526"
                           z3="8.79014"
                           zFract="0.39559586"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.18195"
                           xFract="0.49549171"
                           y3="4.16417"
                           yFract="0.49338507"
                           z3="6.5251"
                           zFract="0.29365887"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.10949"
                           xFract="0.4869064"
                           y3="2.1592"
                           yFract="0.25582938"
                           z3="8.84014"
                           zFract="0.39784608"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.28038"
                           xFract="0.74412085"
                           y3="2.15288"
                           yFract="0.25508057"
                           z3="6.39886"
                           zFract="0.2879775"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.10414"
                           xFract="0.01233886"
                           y3="2.13768"
                           yFract="0.25327962"
                           z3="8.8408"
                           zFract="0.39787579"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1097"
                           xFract="0.24996445"
                           y3="0.00496"
                           yFract="0.00058768"
                           z3="4.27174"
                           zFract="0.19224752"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.03116"
                           xFract="-0.00369194"
                           y3="2.1353"
                           yFract="0.25299763"
                           z3="4.28481"
                           zFract="0.19283573"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.31931"
                           xFract="0.74873341"
                           y3="6.28972"
                           yFract="0.74522749"
                           z3="6.44487"
                           zFract="0.29004815"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.04249"
                           xFract="0.00503436"
                           y3="4.1828"
                           yFract="0.49559242"
                           z3="6.52331"
                           zFract="0.29357831"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.20423"
                           xFract="0.49813152"
                           y3="6.31676"
                           yFract="0.74843128"
                           z3="8.57013"
                           zFract="0.38569442"/>
                     <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="-0.05861"
                           xFract="-0.00694431"
                           y3="2.11491"
                           yFract="0.25058175"
                           z3="6.35925"
                           zFract="0.28619487"/>
                     <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="2.08743"
                           xFract="0.24732583"
                           y3="0.01108"
                           yFract="0.0013128"
                           z3="6.47438"
                           zFract="0.29137624"/>
                     <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="-0.02151"
                           xFract="-0.00254858"
                           y3="-0.01688"
                           yFract="-0.0020"
                           z3="4.31556"
                           zFract="0.19421962"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.03556"
                           xFract="0.00421327"
                           y3="0.0113"
                           yFract="0.00133886"
                           z3="8.59272"
                           zFract="0.38671107"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25090521"
                           y3="2.12016"
                           yFract="0.25120379"
                           z3="4.24833"
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                           xFract="0.24594313"
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                           yFract="0.24397986"
                           z3="8.54201"
                           zFract="0.38442889"/>
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           xFract="0.49989336"
                           y3="2.11776"
                           yFract="0.25091943"
                           z3="6.25902"
                           zFract="0.28168407"/>
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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="0.7491872"
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                           yFract="0.01407227"
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                           xFract="0.5000"
                           y3="0.0000"
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                           xFract="0.50133531"
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                           yFract="-0.00292773"
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                           zFract="0.19458191"/>
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                           xFract="0.49828199"
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                           yFract="0.01213389"
                           z3="8.56967"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.74593246"
                           y3="2.07438"
                           yFract="0.24577962"
                           z3="4.03831"
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                           x3="6.44508"
                           xFract="0.76363507"
                           y3="2.12526"
                           yFract="0.25180806"
                           z3="9.34499"
                           zFract="0.42056661"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="0.01399"
                           xFract="0.00165758"
                           y3="6.34741"
                           yFract="0.7520628"
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                           zFract="0.2895468"/>
                     <atom elementType="O"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.1684"
                           xFract="0.25691943"
                           y3="4.23092"
                           yFract="0.50129384"
                           z3="6.28787"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.74">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="0.03822"
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                           yFract="0.74866825"
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                           y3="6.36302"
                           yFract="0.75391232"
                           z3="8.50293"
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                           y3="4.21173"
                           yFract="0.49902014"
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                           xFract="0.74934953"
                           y3="0.02809"
                           yFract="0.0033282"
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                           yFract="0.75020735"
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                           y3="0.02385"
                           yFract="0.00282583"
                           z3="8.53961"
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                           yFract="0.50401303"
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                           y3="0.0561"
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                           y3="2.15447"
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                           z3="4.28165"
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                           xFract="0.0000"
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                           yFract="0.7500"
                           z3="0.0000"
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                           y3="4.16443"
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                           y3="2.15925"
                           yFract="0.25583531"
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                           y3="2.15286"
                           yFract="0.2550782"
                           z3="6.39873"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="2.13781"
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                     <bond atomRefs2="a41 a71" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.75">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="6.38099"
                           xFract="0.75604147"
                           y3="2.0838"
                           yFract="0.24689573"
                           z3="10.32462"
                           zFract="0.46465437"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="0.00241"
                           xFract="0.00028555"
                           y3="0.04557"
                           yFract="0.00539929"
                           z3="6.46047"
                           zFract="0.29075023"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22669"
                           xFract="0.50079265"
                           y3="2.13054"
                           yFract="0.25243365"
                           z3="4.22988"
                           zFract="0.19036364"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.12591"
                           xFract="0.25188507"
                           y3="0.03879"
                           yFract="0.00459597"
                           z3="8.52491"
                           zFract="0.38365932"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1295"
                           xFract="0.25231043"
                           y3="6.31864"
                           yFract="0.74865403"
                           z3="6.43053"
                           zFract="0.28940279"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.06426"
                           xFract="0.00761374"
                           y3="6.36278"
                           yFract="0.75388389"
                           z3="8.50292"
                           zFract="0.38266967"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.14312"
                           xFract="0.25392417"
                           y3="4.21149"
                           yFract="0.49899171"
                           z3="4.22509"
                           zFract="0.19014806"/>
                     <atom elementType="Mg"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="4.23383"
                           xFract="0.50163863"
                           y3="6.31112"
                           yFract="0.74776303"
                           z3="4.29129"
                           zFract="0.19312736"/>
                     <atom elementType="Mg"
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                           x3="6.32419"
                           xFract="0.74931161"
                           y3="0.02772"
                           yFract="0.00328436"
                           z3="4.2803"
                           zFract="0.19263276"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.01139"
                           xFract="-0.00134953"
                           y3="6.33181"
                           yFract="0.75021445"
                           z3="4.28372"
                           zFract="0.19278668"/>
                     <atom elementType="Mg"
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                           x3="6.34001"
                           xFract="0.75118602"
                           y3="0.02377"
                           yFract="0.00281635"
                           z3="8.53863"
                           zFract="0.38427678"/>
                     <atom elementType="Mg"
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                           x3="6.29278"
                           xFract="0.74559005"
                           y3="4.25381"
                           yFract="0.50400592"
                           z3="8.69753"
                           zFract="0.39142799"/>
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                           x3="4.20751"
                           xFract="0.49852014"
                           y3="0.05569"
                           yFract="0.00659834"
                           z3="6.44611"
                           zFract="0.29010396"/>
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                           x3="2.10127"
                           xFract="0.24896564"
                           y3="2.15458"
                           yFract="0.25528199"
                           z3="6.44501"
                           zFract="0.29005446"/>
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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="6.30712"
                           xFract="0.7472891"
                           y3="4.22991"
                           yFract="0.50117417"
                           z3="4.28146"
                           zFract="0.19268497"/>
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                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2526955"
                           y3="4.21974"
                           yFract="0.49996919"
                           z3="8.79075"
                           zFract="0.39562331"/>
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                           xFract="0.49548341"
                           y3="4.16522"
                           yFract="0.49350948"
                           z3="6.52411"
                           zFract="0.29361431"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a28"
                           x3="4.10922"
                           xFract="0.48687441"
                           y3="2.15941"
                           yFract="0.25585427"
                           z3="8.84064"
                           zFract="0.39786859"/>
                     <atom elementType="Cu"
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                           x3="6.28068"
                           xFract="0.7441564"
                           y3="2.15282"
                           yFract="0.25507346"
                           z3="6.39832"
                           zFract="0.2879532"/>
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                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.01234479"
                           y3="2.1382"
                           yFract="0.25334123"
                           z3="8.84028"
                           zFract="0.39785239"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0000"
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                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           y3="0.00462"
                           yFract="0.00054739"
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                           yFract="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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>
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                           x3="6.38199"
                           xFract="0.75615995"
                           y3="2.08411"
                           yFract="0.24693246"
                           z3="10.32064"
                           zFract="0.46447525"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.00223"
                           xFract="0.00026422"
                           y3="0.04573"
                           yFract="0.00541825"
                           z3="6.45951"
                           zFract="0.29070702"/>
                     <atom elementType="Ni"
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                           x3="4.22647"
                           xFract="0.50076659"
                           y3="2.13021"
                           yFract="0.25239455"
                           z3="4.23044"
                           zFract="0.19038884"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.12671"
                           xFract="0.25197986"
                           y3="0.03994"
                           yFract="0.00473223"
                           z3="8.52413"
                           zFract="0.38362421"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.13072"
                           xFract="0.25245498"
                           y3="6.31841"
                           yFract="0.74862678"
                           z3="6.43042"
                           zFract="0.28939784"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.06434"
                           xFract="0.00762322"
                           y3="6.36229"
                           yFract="0.75382583"
                           z3="8.50289"
                           zFract="0.38266832"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.14242"
                           xFract="0.25384123"
                           y3="4.21102"
                           yFract="0.49893602"
                           z3="4.22465"
                           zFract="0.19012826"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.23415"
                           xFract="0.50167654"
                           y3="6.31158"
                           yFract="0.74781754"
                           z3="4.29172"
                           zFract="0.19314671"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.32356"
                           xFract="0.74923697"
                           y3="0.02699"
                           yFract="0.00319787"
                           z3="4.28064"
                           zFract="0.19264806"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.01158"
                           xFract="-0.00137204"
                           y3="6.33194"
                           yFract="0.75022986"
                           z3="4.28327"
                           zFract="0.19276643"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.33949"
                           xFract="0.75112441"
                           y3="0.02361"
                           yFract="0.00279739"
                           z3="8.53667"
                           zFract="0.38418857"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.29264"
                           xFract="0.74557346"
                           y3="4.25368"
                           yFract="0.50399052"
                           z3="8.6979"
                           zFract="0.39144464"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.20771"
                           xFract="0.49854384"
                           y3="0.05487"
                           yFract="0.00650118"
                           z3="6.44585"
                           zFract="0.29009226"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.10073"
                           xFract="0.24890166"
                           y3="2.15479"
                           yFract="0.25530687"
                           z3="6.44552"
                           zFract="0.29007741"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.30692"
                           xFract="0.7472654"
                           y3="4.23041"
                           yFract="0.50123341"
                           z3="4.28109"
                           zFract="0.19266832"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.13351"
                           xFract="0.25278555"
                           y3="4.21942"
                           yFract="0.49993128"
                           z3="8.79167"
                           zFract="0.39566472"/>
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                           id="a26"
                           x3="4.18178"
                           xFract="0.49547156"
                           y3="4.1668"
                           yFract="0.49369668"
                           z3="6.52261"
                           zFract="0.2935468"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.10881"
                           xFract="0.48682583"
                           y3="2.15972"
                           yFract="0.255891"
                           z3="8.84138"
                           zFract="0.39790189"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.28112"
                           xFract="0.74420853"
                           y3="2.15272"
                           yFract="0.25506161"
                           z3="6.39751"
                           zFract="0.28791674"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.10427"
                           xFract="0.01235427"
                           y3="2.13896"
                           yFract="0.25343128"
                           z3="8.83948"
                           zFract="0.39781638"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1104"
                           xFract="0.25004739"
                           y3="0.00409"
                           yFract="0.0004846"
                           z3="4.27208"
                           zFract="0.19226283"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.03096"
                           xFract="-0.00366825"
                           y3="2.13544"
                           yFract="0.25301422"
                           z3="4.28512"
                           zFract="0.19284968"/>
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                           id="a38"
                           x3="6.3186"
                           xFract="0.74864929"
                           y3="6.29029"
                           yFract="0.74529502"
                           z3="6.44474"
                           zFract="0.2900423"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.04069"
                           xFract="0.00482109"
                           y3="4.18152"
                           yFract="0.49544076"
                           z3="6.52381"
                           zFract="0.29360081"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.2054"
                           xFract="0.49827014"
                           y3="6.31539"
                           yFract="0.74826896"
                           z3="8.57118"
                           zFract="0.38574167"/>
                     <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="-0.05867"
                           xFract="-0.00695142"
                           y3="2.11371"
                           yFract="0.25043957"
                           z3="6.35883"
                           zFract="0.28617597"/>
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                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.08776"
                           xFract="0.24736493"
                           y3="0.01116"
                           yFract="0.00132227"
                           z3="6.47517"
                           zFract="0.29141179"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00244905"
                           y3="-0.01732"
                           yFract="-0.00205213"
                           z3="4.31489"
                           zFract="0.19418947"/>
                     <atom elementType="O"
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                           xFract="0.00421445"
                           y3="0.01036"
                           yFract="0.00122749"
                           z3="8.59005"
                           zFract="0.38659091"/>
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                     <bond atomRefs2="a21 a51" order="S"/>
                     <bond atomRefs2="a21 a45" order="S"/>
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                     <bond atomRefs2="a22 a74" order="S"/>
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                     <bond atomRefs2="a23 a80" order="S"/>
                     <bond atomRefs2="a23 a77" order="S"/>
                     <bond atomRefs2="a23 a74" order="S"/>
                     <bond atomRefs2="a23 a60" order="S"/>
                     <bond atomRefs2="a24 a62" order="S"/>
                     <bond atomRefs2="a24 a66" order="S"/>
                     <bond atomRefs2="a24 a69" order="S"/>
                     <bond atomRefs2="a25 a68" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
                     <bond atomRefs2="a25 a78" order="S"/>
                     <bond atomRefs2="a26 a75" order="S"/>
                     <bond atomRefs2="a26 a53" order="S"/>
                     <bond atomRefs2="a26 a65" order="S"/>
                     <bond atomRefs2="a27 a69" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a27 a66" order="S"/>
                     <bond atomRefs2="a27 a49" order="S"/>
                     <bond atomRefs2="a27 a76" order="S"/>
                     <bond atomRefs2="a28 a58" order="S"/>
                     <bond atomRefs2="a28 a78" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a75" order="S"/>
                     <bond atomRefs2="a29 a55" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a30 a79" order="S"/>
                     <bond atomRefs2="a30 a74" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a30 a59" order="S"/>
                     <bond atomRefs2="a31 a51" order="S"/>
                     <bond atomRefs2="a31 a48" order="S"/>
                     <bond atomRefs2="a31 a68" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a34 a66" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a47" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a81" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.78">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.38243"
                           xFract="0.75621209"
                           y3="2.08419"
                           yFract="0.24694194"
                           z3="10.31925"
                           zFract="0.46441269"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00231"
                           xFract="0.0002737"
                           y3="0.04557"
                           yFract="0.00539929"
                           z3="6.45916"
                           zFract="0.29069127"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22647"
                           xFract="0.50076659"
                           y3="2.13028"
                           yFract="0.25240284"
                           z3="4.23065"
                           zFract="0.19039829"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1268"
                           xFract="0.25199052"
                           y3="0.03997"
                           yFract="0.00473578"
                           z3="8.52389"
                           zFract="0.38361341"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.13064"
                           xFract="0.2524455"
                           y3="6.31827"
                           yFract="0.74861019"
                           z3="6.43051"
                           zFract="0.28940189"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.06449"
                           xFract="0.007641"
                           y3="6.36218"
                           yFract="0.7538128"
                           z3="8.50274"
                           zFract="0.38266157"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.14212"
                           xFract="0.25380569"
                           y3="4.21088"
                           yFract="0.49891943"
                           z3="4.22452"
                           zFract="0.19012241"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.23419"
                           xFract="0.50168128"
                           y3="6.31155"
                           yFract="0.74781398"
                           z3="4.29166"
                           zFract="0.19314401"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3235"
                           xFract="0.74922986"
                           y3="0.02685"
                           yFract="0.00318128"
                           z3="4.28065"
                           zFract="0.19264851"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.01159"
                           xFract="-0.00137322"
                           y3="6.33191"
                           yFract="0.7502263"
                           z3="4.28318"
                           zFract="0.19276238"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3394"
                           xFract="0.75111374"
                           y3="0.02364"
                           yFract="0.00280095"
                           z3="8.53584"
                           zFract="0.38415122"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.29256"
                           xFract="0.74556398"
                           y3="4.25359"
                           yFract="0.50397986"
                           z3="8.69783"
                           zFract="0.39144149"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.20768"
                           xFract="0.49854028"
                           y3="0.05486"
                           yFract="0.0065"
                           z3="6.44574"
                           zFract="0.29008731"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.10054"
                           xFract="0.24887915"
                           y3="2.15493"
                           yFract="0.25532346"
                           z3="6.44568"
                           zFract="0.29008461"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3068"
                           xFract="0.74725118"
                           y3="4.23054"
                           yFract="0.50124882"
                           z3="4.28087"
                           zFract="0.19265842"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.13385"
                           xFract="0.25282583"
                           y3="4.2194"
                           yFract="0.49992891"
                           z3="8.79209"
                           zFract="0.39568362"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.18164"
                           xFract="0.49545498"
                           y3="4.16743"
                           yFract="0.49377133"
                           z3="6.52187"
                           zFract="0.2935135"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.10868"
                           xFract="0.48681043"
                           y3="2.15993"
                           yFract="0.25591588"
                           z3="8.84172"
                           zFract="0.39791719"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.28127"
                           xFract="0.7442263"
                           y3="2.15277"
                           yFract="0.25506754"
                           z3="6.39711"
                           zFract="0.28789874"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.10433"
                           xFract="0.01236137"
                           y3="2.13923"
                           yFract="0.25346327"
                           z3="8.83909"
                           zFract="0.39779883"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11043"
                           xFract="0.25005095"
                           y3="0.00391"
                           yFract="0.00046327"
                           z3="4.27213"
                           zFract="0.19226508"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.03094"
                           xFract="-0.00366588"
                           y3="2.1354"
                           yFract="0.25300948"
                           z3="4.28508"
                           zFract="0.19284788"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.31875"
                           xFract="0.74866706"
                           y3="6.29032"
                           yFract="0.74529858"
                           z3="6.44466"
                           zFract="0.2900387"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.04024"
                           xFract="0.00476777"
                           y3="4.18139"
                           yFract="0.49542536"
                           z3="6.52391"
                           zFract="0.29360531"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.20541"
                           xFract="0.49827133"
                           y3="6.31496"
                           yFract="0.74821801"
                           z3="8.57162"
                           zFract="0.38576148"/>
                     <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="-0.05865"
                           xFract="-0.00694905"
                           y3="2.11339"
                           yFract="0.25040166"
                           z3="6.35879"
                           zFract="0.28617417"/>
                     <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="2.0880"
                           xFract="0.24739336"
                           y3="0.01123"
                           yFract="0.00133057"
                           z3="6.4752"
                           zFract="0.29141314"/>
                     <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="-0.02044"
                           xFract="-0.0024218"
                           y3="-0.01739"
                           yFract="-0.00206043"
                           z3="4.31469"
                           zFract="0.19418047"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.03557"
                           xFract="0.00421445"
                           y3="0.0103"
                           yFract="0.00122038"
                           z3="8.58933"
                           zFract="0.38655851"/>
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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="0.25094431"
                           y3="2.12096"
                           yFract="0.25129858"
                           z3="4.24851"
                           zFract="0.19120207"/>
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                           xFract="0.2460391"
                           y3="2.05727"
                           yFract="0.24375237"
                           z3="8.54229"
                           zFract="0.38444149"/>
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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="0.49994076"
                           y3="2.12445"
                           yFract="0.25171209"
                           z3="6.26143"
                           zFract="0.28179253"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74916351"
                           y3="0.12055"
                           yFract="0.01428318"
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                           zFract="0.29118812"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.50131872"
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                           yFract="-0.0028045"
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                           zFract="0.19461701"/>
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                           xFract="0.49819431"
                           y3="0.10194"
                           yFract="0.0120782"
                           z3="8.56739"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="6.29605"
                           xFract="0.74597749"
                           y3="2.07278"
                           yFract="0.24559005"
                           z3="4.03822"
                           zFract="0.18173807"/>
                     <atom elementType="O"
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                           x3="6.44504"
                           xFract="0.76363033"
                           y3="2.12417"
                           yFract="0.25167891"
                           z3="9.34462"
                           zFract="0.42054995"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="0.01587"
                           xFract="0.00188033"
                           y3="6.34869"
                           yFract="0.75221445"
                           z3="6.43382"
                           zFract="0.28955086"/>
                     <atom elementType="O"
                           id="a64"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a65"
                           x3="2.16391"
                           xFract="0.25638744"
                           y3="4.23038"
                           yFract="0.50122986"
                           z3="6.28855"
                           zFract="0.28301305"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.79">
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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="2.08425"
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                           xFract="0.50078318"
                           y3="2.1307"
                           yFract="0.25245261"
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                           yFract="0.00466469"
                           z3="8.52364"
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                           xFract="0.25232346"
                           y3="6.31799"
                           yFract="0.74857701"
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                           yFract="0.0000"
                           z3="0.0000"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           z3="2.10979"
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                           xFract="0.00769194"
                           y3="6.36218"
                           yFract="0.7538128"
                           z3="8.5023"
                           zFract="0.38264176"/>
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                           xFract="0.25375"
                           y3="4.21073"
                           yFract="0.49890166"
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                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50167417"
                           y3="6.31115"
                           yFract="0.74776659"
                           z3="4.29121"
                           zFract="0.19312376"/>
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                           y3="0.02691"
                           yFract="0.00318839"
                           z3="4.28046"
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                           yFract="0.75020616"
                           z3="4.28319"
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                           xFract="0.75112204"
                           y3="0.02382"
                           yFract="0.00282227"
                           z3="8.53458"
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                           xFract="0.74554976"
                           y3="4.25339"
                           yFract="0.50395616"
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                           y3="0.05536"
                           yFract="0.00655924"
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                           y3="2.15522"
                           yFract="0.25535782"
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
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                           xFract="0.7472263"
                           y3="4.23062"
                           yFract="0.50125829"
                           z3="4.28045"
                           zFract="0.19263951"/>
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="4.21955"
                           yFract="0.49994668"
                           z3="8.79278"
                           zFract="0.39571467"/>
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                           xFract="0.49541588"
                           y3="4.16831"
                           yFract="0.49387559"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.48679502"
                           y3="2.16036"
                           yFract="0.25596682"
                           z3="8.84225"
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                           xFract="0.74424408"
                           y3="2.15299"
                           yFract="0.2550936"
                           z3="6.39639"
                           zFract="0.28786634"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.01238033"
                           y3="2.13954"
                           yFract="0.2535"
                           z3="8.83842"
                           zFract="0.39776868"/>
                     <atom elementType="Zn"
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                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.80">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="6.38454"
                           xFract="0.75646209"
                           y3="2.08436"
                           yFract="0.24696209"
                           z3="10.31424"
                           zFract="0.46418722"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="0.00334"
                           xFract="0.00039573"
                           y3="0.04383"
                           yFract="0.00519313"
                           z3="6.45776"
                           zFract="0.29062826"/>
                     <atom elementType="Ni"
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                           x3="4.22688"
                           xFract="0.50081517"
                           y3="2.13153"
                           yFract="0.25255095"
                           z3="4.23148"
                           zFract="0.19043564"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.12607"
                           xFract="0.25190403"
                           y3="0.03815"
                           yFract="0.00452014"
                           z3="8.52314"
                           zFract="0.38357966"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.12757"
                           xFract="0.25208175"
                           y3="6.31742"
                           yFract="0.74850948"
                           z3="6.43162"
                           zFract="0.28945185"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.06577"
                           xFract="0.00779265"
                           y3="6.36216"
                           yFract="0.75381043"
                           z3="8.50142"
                           zFract="0.38260216"/>
                     <atom elementType="Mg"
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                           x3="2.14071"
                           xFract="0.25363863"
                           y3="4.21044"
                           yFract="0.4988673"
                           z3="4.22413"
                           zFract="0.19010486"/>
                     <atom elementType="Mg"
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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="4.23401"
                           xFract="0.50165995"
                           y3="6.31036"
                           yFract="0.74767299"
                           z3="4.29031"
                           zFract="0.19308326"/>
                     <atom elementType="Mg"
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                           x3="6.32421"
                           xFract="0.74931398"
                           y3="0.02702"
                           yFract="0.00320142"
                           z3="4.28009"
                           zFract="0.19262331"/>
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                           x3="-0.01126"
                           xFract="-0.00133412"
                           y3="6.3314"
                           yFract="0.75016588"
                           z3="4.28321"
                           zFract="0.19276373"/>
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                           x3="6.33961"
                           xFract="0.75113863"
                           y3="0.02419"
                           yFract="0.00286611"
                           z3="8.53208"
                           zFract="0.383982"/>
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                           xFract="0.74552014"
                           y3="4.25298"
                           yFract="0.50390758"
                           z3="8.69646"
                           zFract="0.39137984"/>
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                           xFract="0.49846445"
                           y3="0.05636"
                           yFract="0.00667773"
                           z3="6.44531"
                           zFract="0.29006796"/>
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                           xFract="0.24879739"
                           y3="2.15578"
                           yFract="0.25542417"
                           z3="6.44617"
                           zFract="0.29010666"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.30615"
                           xFract="0.74717417"
                           y3="4.23077"
                           yFract="0.50127607"
                           z3="4.27962"
                           zFract="0.19260216"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25302014"
                           y3="4.21984"
                           yFract="0.49998104"
                           z3="8.79417"
                           zFract="0.39577723"/>
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                           xFract="0.49533531"
                           y3="4.17009"
                           yFract="0.49408649"
                           z3="6.51795"
                           zFract="0.29333708"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.10827"
                           xFract="0.48676185"
                           y3="2.16121"
                           yFract="0.25606754"
                           z3="8.84332"
                           zFract="0.3979892"/>
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                           id="a29"
                           x3="6.28171"
                           xFract="0.74427844"
                           y3="2.15343"
                           yFract="0.25514573"
                           z3="6.39497"
                           zFract="0.28780243"/>
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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="0.01241588"
                           y3="2.14016"
                           yFract="0.25357346"
                           z3="8.83708"
                           zFract="0.39770837"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0000"
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                           yFract="0.5000"
                           z3="2.10979"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           y3="0.00322"
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                           yFract="0.25295616"
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                           y3="6.28997"
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                           yFract="0.49546327"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.81">
                  <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="6.38734"
                           xFract="0.75679384"
                           y3="2.08459"
                           yFract="0.24698934"
                           z3="10.30756"
                           zFract="0.46388659"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="0.00472"
                           xFract="0.00055924"
                           y3="0.04152"
                           yFract="0.00491943"
                           z3="6.4559"
                           zFract="0.29054455"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22743"
                           xFract="0.50088033"
                           y3="2.13321"
                           yFract="0.25275"
                           z3="4.23257"
                           zFract="0.1904847"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.12511"
                           xFract="0.25179028"
                           y3="0.03571"
                           yFract="0.00423104"
                           z3="8.52214"
                           zFract="0.38353465"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.12347"
                           xFract="0.25159597"
                           y3="6.31629"
                           yFract="0.74837559"
                           z3="6.43309"
                           zFract="0.289518"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.06747"
                           xFract="0.00799408"
                           y3="6.36214"
                           yFract="0.75380806"
                           z3="8.49967"
                           zFract="0.3825234"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.13884"
                           xFract="0.25341706"
                           y3="4.20985"
                           yFract="0.49879739"
                           z3="4.22362"
                           zFract="0.19008191"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.23377"
                           xFract="0.50163152"
                           y3="6.30877"
                           yFract="0.7474846"
                           z3="4.28852"
                           zFract="0.1930027"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.32516"
                           xFract="0.74942654"
                           y3="0.02725"
                           yFract="0.00322867"
                           z3="4.27935"
                           zFract="0.19259001"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.01083"
                           xFract="-0.00128318"
                           y3="6.33072"
                           yFract="0.75008531"
                           z3="4.28326"
                           zFract="0.19276598"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.33988"
                           xFract="0.75117062"
                           y3="0.02494"
                           yFract="0.00295498"
                           z3="8.52706"
                           zFract="0.38375608"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.29169"
                           xFract="0.7454609"
                           y3="4.25218"
                           yFract="0.5038128"
                           z3="8.69464"
                           zFract="0.39129793"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.20619"
                           xFract="0.49836374"
                           y3="0.05835"
                           yFract="0.00691351"
                           z3="6.44473"
                           zFract="0.29004185"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.09892"
                           xFract="0.2486872"
                           y3="2.15691"
                           yFract="0.25555806"
                           z3="6.44682"
                           zFract="0.29013591"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.30528"
                           xFract="0.74707109"
                           y3="4.23108"
                           yFract="0.5013128"
                           z3="4.27796"
                           zFract="0.19252745"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.13768"
                           xFract="0.25327962"
                           y3="4.22043"
                           yFract="0.50005095"
                           z3="8.79693"
                           zFract="0.39590144"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.17927"
                           xFract="0.49517417"
                           y3="4.17364"
                           yFract="0.49450711"
                           z3="6.51273"
                           zFract="0.29310216"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.10772"
                           xFract="0.48669668"
                           y3="2.16293"
                           yFract="0.25627133"
                           z3="8.84545"
                           zFract="0.39808506"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.28231"
                           xFract="0.74434953"
                           y3="2.15431"
                           yFract="0.25525"
                           z3="6.39212"
                           zFract="0.28767417"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.10541"
                           xFract="0.01248934"
                           y3="2.14139"
                           yFract="0.25371919"
                           z3="8.83439"
                           zFract="0.39758731"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10927"
                           xFract="0.24991351"
                           y3="0.0023"
                           yFract="0.00027251"
                           z3="4.2723"
                           zFract="0.19227273"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.03112"
                           xFract="-0.0036872"
                           y3="2.13435"
                           yFract="0.25288507"
                           z3="4.28343"
                           zFract="0.19277363"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.32378"
                           xFract="0.74926303"
                           y3="6.2895"
                           yFract="0.74520142"
                           z3="6.44337"
                           zFract="0.28998065"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.03536"
                           xFract="0.00418957"
                           y3="4.18212"
                           yFract="0.49551185"
                           z3="6.52459"
                           zFract="0.29363591"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.20255"
                           xFract="0.49793246"
                           y3="6.30941"
                           yFract="0.74756043"
                           z3="8.57809"
                           zFract="0.38605266"/>
                     <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="-0.05801"
                           xFract="-0.00687322"
                           y3="2.10981"
                           yFract="0.24997749"
                           z3="6.35907"
                           zFract="0.28618677"/>
                     <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="2.0923"
                           xFract="0.24790284"
                           y3="0.01229"
                           yFract="0.00145616"
                           z3="6.47377"
                           zFract="0.29134878"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="-0.01786"
                           xFract="-0.00211611"
                           y3="-0.01777"
                           yFract="-0.00210545"
                           z3="4.31206"
                           zFract="0.19406211"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="0.00421209"
                           y3="0.01159"
                           yFract="0.00137322"
                           z3="8.58151"
                           zFract="0.38620657"/>
                     <atom elementType="O"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
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                     <bond atomRefs2="a21 a65" order="S"/>
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                     <bond atomRefs2="a23 a60" order="S"/>
                     <bond atomRefs2="a24 a62" order="S"/>
                     <bond atomRefs2="a24 a66" order="S"/>
                     <bond atomRefs2="a24 a69" order="S"/>
                     <bond atomRefs2="a25 a68" order="S"/>
                     <bond atomRefs2="a25 a78" order="S"/>
                     <bond atomRefs2="a26 a75" order="S"/>
                     <bond atomRefs2="a26 a73" order="S"/>
                     <bond atomRefs2="a26 a53" order="S"/>
                     <bond atomRefs2="a26 a65" order="S"/>
                     <bond atomRefs2="a27 a69" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a27 a66" order="S"/>
                     <bond atomRefs2="a27 a49" order="S"/>
                     <bond atomRefs2="a27 a76" order="S"/>
                     <bond atomRefs2="a28 a58" order="S"/>
                     <bond atomRefs2="a28 a78" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a75" order="S"/>
                     <bond atomRefs2="a29 a55" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a30 a79" order="S"/>
                     <bond atomRefs2="a30 a74" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a30 a59" order="S"/>
                     <bond atomRefs2="a31 a51" order="S"/>
                     <bond atomRefs2="a31 a48" order="S"/>
                     <bond atomRefs2="a31 a68" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a34 a66" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a47" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a81" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.83">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.38948"
                           xFract="0.75704739"
                           y3="2.08426"
                           yFract="0.24695024"
                           z3="10.30606"
                           zFract="0.46381908"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00546"
                           xFract="0.00064692"
                           y3="0.04065"
                           yFract="0.00481635"
                           z3="6.45419"
                           zFract="0.2904676"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22785"
                           xFract="0.50093009"
                           y3="2.13422"
                           yFract="0.25286967"
                           z3="4.2335"
                           zFract="0.19052655"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.12489"
                           xFract="0.25176422"
                           y3="0.03445"
                           yFract="0.00408175"
                           z3="8.52169"
                           zFract="0.3835144"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.12226"
                           xFract="0.25145261"
                           y3="6.31505"
                           yFract="0.74822867"
                           z3="6.43382"
                           zFract="0.28955086"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0687"
                           xFract="0.00813981"
                           y3="6.36244"
                           yFract="0.7538436"
                           z3="8.4987"
                           zFract="0.38247975"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1375"
                           xFract="0.25325829"
                           y3="4.2095"
                           yFract="0.49875592"
                           z3="4.22382"
                           zFract="0.19009091"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.23333"
                           xFract="0.50157938"
                           y3="6.30803"
                           yFract="0.74739692"
                           z3="4.2874"
                           zFract="0.1929523"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.32577"
                           xFract="0.74949882"
                           y3="0.02748"
                           yFract="0.00325592"
                           z3="4.27871"
                           zFract="0.19256121"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.01054"
                           xFract="-0.00124882"
                           y3="6.32992"
                           yFract="0.74999052"
                           z3="4.28274"
                           zFract="0.19274257"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.34016"
                           xFract="0.75120379"
                           y3="0.0256"
                           yFract="0.00303318"
                           z3="8.52289"
                           zFract="0.38356841"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.29115"
                           xFract="0.74539692"
                           y3="4.25214"
                           yFract="0.50380806"
                           z3="8.6918"
                           zFract="0.39117012"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.20546"
                           xFract="0.49827725"
                           y3="0.05991"
                           yFract="0.00709834"
                           z3="6.44425"
                           zFract="0.29002025"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.09832"
                           xFract="0.24861611"
                           y3="2.15769"
                           yFract="0.25565047"
                           z3="6.44725"
                           zFract="0.29015527"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.30481"
                           xFract="0.7470154"
                           y3="4.23111"
                           yFract="0.50131635"
                           z3="4.2762"
                           zFract="0.19244824"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1398"
                           xFract="0.25353081"
                           y3="4.22071"
                           yFract="0.50008412"
                           z3="8.79943"
                           zFract="0.39601395"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.17842"
                           xFract="0.49507346"
                           y3="4.17677"
                           yFract="0.49487796"
                           z3="6.50836"
                           zFract="0.29290549"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.10716"
                           xFract="0.48663033"
                           y3="2.16422"
                           yFract="0.25642417"
                           z3="8.84696"
                           zFract="0.39815302"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.2830"
                           xFract="0.74443128"
                           y3="2.15458"
                           yFract="0.25528199"
                           z3="6.38965"
                           zFract="0.28756301"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.10651"
                           xFract="0.01261967"
                           y3="2.14212"
                           yFract="0.25380569"
                           z3="8.8317"
                           zFract="0.39746625"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10923"
                           xFract="0.24990877"
                           y3="0.00198"
                           yFract="0.0002346"
                           z3="4.27216"
                           zFract="0.19226643"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.03118"
                           xFract="-0.00369431"
                           y3="2.13372"
                           yFract="0.25281043"
                           z3="4.28275"
                           zFract="0.19274302"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.32522"
                           xFract="0.74943365"
                           y3="6.28939"
                           yFract="0.74518839"
                           z3="6.44259"
                           zFract="0.28994554"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.03354"
                           xFract="0.00397393"
                           y3="4.18181"
                           yFract="0.49547512"
                           z3="6.52466"
                           zFract="0.29363906"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.20213"
                           xFract="0.4978827"
                           y3="6.30704"
                           yFract="0.74727962"
                           z3="8.58043"
                           zFract="0.38615797"/>
                     <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="-0.05767"
                           xFract="-0.00683294"
                           y3="2.10809"
                           yFract="0.2497737"
                           z3="6.35895"
                           zFract="0.28618137"/>
                     <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="2.09417"
                           xFract="0.24812441"
                           y3="0.01256"
                           yFract="0.00148815"
                           z3="6.47231"
                           zFract="0.29128308"/>
                     <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="-0.01676"
                           xFract="-0.00198578"
                           y3="-0.01812"
                           yFract="-0.00214692"
                           z3="4.31099"
                           zFract="0.19401395"/>
                     <atom elementType="O"
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                           x3="0.03586"
                           xFract="0.00424882"
                           y3="0.01218"
                           yFract="0.00144313"
                           z3="8.57829"
                           zFract="0.38606166"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25113033"
                           y3="2.1197"
                           yFract="0.25114929"
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                           zFract="0.19127948"/>
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                           z3="8.54373"
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                           xFract="0.5000"
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                           yFract="0.25354739"
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                           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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                           yFract="0.01172275"
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                           xFract="0.7500"
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                           xFract="0.74592891"
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                           yFract="0.24488152"
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                           xFract="0.76376422"
                           y3="2.12219"
                           yFract="0.25144431"
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                           zFract="0.41960306"/>
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                           xFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.00252133"
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                           yFract="0.75268009"
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                     <atom elementType="O"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.15066"
                           xFract="0.25481754"
                           y3="4.22879"
                           yFract="0.50104147"
                           z3="6.28998"
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                           xFract="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.84">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="0.03454"
                           yFract="0.00409242"
                           z3="8.52169"
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                           xFract="0.25141114"
                           y3="6.31546"
                           yFract="0.74827725"
                           z3="6.43379"
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                           yFract="0.0000"
                           z3="0.0000"
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                           z3="2.10979"
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                           xFract="0.008109"
                           y3="6.36227"
                           yFract="0.75382346"
                           z3="8.4988"
                           zFract="0.38248425"/>
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                           yFract="0.49876185"
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                           z3="0.0000"
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                           y3="6.30804"
                           yFract="0.7473981"
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                           xFract="0.74948697"
                           y3="0.02741"
                           yFract="0.00324763"
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                           yFract="0.75002251"
                           z3="4.28304"
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                           xFract="0.75119431"
                           y3="0.02542"
                           yFract="0.00301185"
                           z3="8.52396"
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                           y3="4.25196"
                           yFract="0.50378673"
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                           y3="0.05954"
                           yFract="0.0070545"
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                           yFract="0.2556327"
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                           y3="6.3300"
                           yFract="0.7500"
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                           y3="4.23117"
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                           z3="4.27676"
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                           yFract="0.50008294"
                           z3="8.79873"
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                           xFract="0.49508886"
                           y3="4.17592"
                           yFract="0.49477725"
                           z3="6.50949"
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                           xFract="0.2500"
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                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.48665166"
                           y3="2.16393"
                           yFract="0.25638981"
                           z3="8.84665"
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                           xFract="0.74440403"
                           y3="2.15465"
                           yFract="0.25529028"
                           z3="6.39031"
                           zFract="0.28759271"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="2.14202"
                           yFract="0.25379384"
                           z3="8.83253"
                           zFract="0.3975036"/>
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                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
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                     <bond atomRefs2="a5 a76" order="S"/>
                     <bond atomRefs2="a5 a79" order="S"/>
                     <bond atomRefs2="a5 a69" order="S"/>
                     <bond atomRefs2="a6 a50" order="S"/>
                     <bond atomRefs2="a6 a44" order="S"/>
                     <bond atomRefs2="a6 a49" order="S"/>
                     <bond atomRefs2="a6 a42" order="S"/>
                     <bond atomRefs2="a6 a64" order="S"/>
                     <bond atomRefs2="a6 a52" order="S"/>
                     <bond atomRefs2="a7 a51" order="S"/>
                     <bond atomRefs2="a7 a45" order="S"/>
                     <bond atomRefs2="a7 a48" order="S"/>
                     <bond atomRefs2="a7 a58" order="S"/>
                     <bond atomRefs2="a8 a71" order="S"/>
                     <bond atomRefs2="a8 a65" order="S"/>
                     <bond atomRefs2="a8 a63" order="S"/>
                     <bond atomRefs2="a8 a73" order="S"/>
                     <bond atomRefs2="a9 a44" order="S"/>
                     <bond atomRefs2="a9 a49" order="S"/>
                     <bond atomRefs2="a9 a46" order="S"/>
                     <bond atomRefs2="a9 a56" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a46" order="S"/>
                     <bond atomRefs2="a10 a49" order="S"/>
                     <bond atomRefs2="a10 a66" order="S"/>
                     <bond atomRefs2="a11 a60" order="S"/>
                     <bond atomRefs2="a11 a59" order="S"/>
                     <bond atomRefs2="a11 a54" order="S"/>
                     <bond atomRefs2="a11 a52" order="S"/>
                     <bond atomRefs2="a11 a74" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a71" order="S"/>
                     <bond atomRefs2="a12 a63" order="S"/>
                     <bond atomRefs2="a12 a68" order="S"/>
                     <bond atomRefs2="a13 a65" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a67" order="S"/>
                     <bond atomRefs2="a13 a70" order="S"/>
                     <bond atomRefs2="a13 a64" order="S"/>
                     <bond atomRefs2="a13 a50" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a77" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a52" order="S"/>
                     <bond atomRefs2="a14 a56" order="S"/>
                     <bond atomRefs2="a14 a59" order="S"/>
                     <bond atomRefs2="a14 a76" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a15 a80" order="S"/>
                     <bond atomRefs2="a15 a73" order="S"/>
                     <bond atomRefs2="a15 a77" order="S"/>
                     <bond atomRefs2="a15 a72" order="S"/>
                     <bond atomRefs2="a15 a70" order="S"/>
                     <bond atomRefs2="a16 a55" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a57" order="S"/>
                     <bond atomRefs2="a16 a60" order="S"/>
                     <bond atomRefs2="a16 a54" order="S"/>
                     <bond atomRefs2="a17 a63" order="S"/>
                     <bond atomRefs2="a17 a67" order="S"/>
                     <bond atomRefs2="a17 a62" order="S"/>
                     <bond atomRefs2="a17 a70" order="S"/>
                     <bond atomRefs2="a18 a55" order="S"/>
                     <bond atomRefs2="a18 a61" order="S"/>
                     <bond atomRefs2="a18 a58" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a75" order="S"/>
                     <bond atomRefs2="a19 a81" order="S"/>
                     <bond atomRefs2="a19 a41" order="S"/>
                     <bond atomRefs2="a19 a78" order="S"/>
                     <bond atomRefs2="a19 a61" order="S"/>
                     <bond atomRefs2="a20 a58" order="S"/>
                     <bond atomRefs2="a20 a57" order="S"/>
                     <bond atomRefs2="a20 a53" order="S"/>
                     <bond atomRefs2="a20 a55" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a21 a51" order="S"/>
                     <bond atomRefs2="a21 a45" order="S"/>
                     <bond atomRefs2="a21 a43" order="S"/>
                     <bond atomRefs2="a21 a50" order="S"/>
                     <bond atomRefs2="a21 a65" order="S"/>
                     <bond atomRefs2="a21 a53" order="S"/>
                     <bond atomRefs2="a22 a79" order="S"/>
                     <bond atomRefs2="a22 a74" order="S"/>
                     <bond atomRefs2="a22 a72" order="S"/>
                     <bond atomRefs2="a23 a80" order="S"/>
                     <bond atomRefs2="a23 a77" order="S"/>
                     <bond atomRefs2="a23 a74" order="S"/>
                     <bond atomRefs2="a23 a60" order="S"/>
                     <bond atomRefs2="a24 a62" order="S"/>
                     <bond atomRefs2="a24 a66" order="S"/>
                     <bond atomRefs2="a24 a69" order="S"/>
                     <bond atomRefs2="a25 a68" order="S"/>
                     <bond atomRefs2="a25 a78" order="S"/>
                     <bond atomRefs2="a26 a75" order="S"/>
                     <bond atomRefs2="a26 a73" order="S"/>
                     <bond atomRefs2="a26 a53" order="S"/>
                     <bond atomRefs2="a26 a65" order="S"/>
                     <bond atomRefs2="a27 a69" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a27 a66" order="S"/>
                     <bond atomRefs2="a27 a49" order="S"/>
                     <bond atomRefs2="a27 a76" order="S"/>
                     <bond atomRefs2="a28 a58" order="S"/>
                     <bond atomRefs2="a28 a78" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a75" order="S"/>
                     <bond atomRefs2="a29 a55" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a30 a79" order="S"/>
                     <bond atomRefs2="a30 a74" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a30 a59" order="S"/>
                     <bond atomRefs2="a31 a51" order="S"/>
                     <bond atomRefs2="a31 a48" order="S"/>
                     <bond atomRefs2="a31 a68" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a34 a66" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a47" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a81" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="81">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="81">0.001 -0.001 0.000 0.001 0.008 0.005 0.005 0.002 0.009 0.007 0.001 -0.001 0.000 0.006 0.003 0.000 -0.000 0.002 -0.000 0.001 0.000 0.009 -0.002 0.015 0.007 0.002 0.008 0.004 0.003 -0.000 -0.000 -0.002 0.005 -0.001 -0.002 0.002 0.006 0.007 0.005 0.000 -0.002 0.007 0.002 0.006 0.014 0.004 0.005 0.004 0.002 0.002 -0.001 0.005 -0.002 0.002 0.002 0.006 0.005 0.002 0.004 0.010 -0.001 0.003 0.008 0.001 0.002 0.002 0.004 -0.005 0.007 0.007 0.005 0.008 0.002 0.003 -0.005 0.003 0.009 -0.004 -0.001 0.001 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="81">-0.000 -0.005 -0.001 0.000 0.007 0.008 0.009 0.002 0.007 0.006 -0.006 -0.002 0.002 0.005 0.004 0.001 0.000 0.002 -0.001 0.000 -0.000 0.008 -0.000 0.011 0.005 0.002 0.006 -0.002 0.003 0.004 -0.002 -0.002 0.003 -0.001 -0.002 0.006 0.009 0.002 0.002 0.001 -0.002 0.113 -0.012 0.106 0.205 0.018 0.072 0.059 -0.013 0.021 -0.123 0.059 -0.068 -0.013 -0.002 0.060 0.065 0.011 0.038 0.112 -0.033 -0.004 0.071 0.036 -0.006 -0.018 0.067 -0.073 0.070 0.060 0.055 0.088 -0.005 0.076 -0.098 0.030 0.134 -0.065 -0.088 0.010 -0.011</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="81">0.000 1.139 1.477 1.483 1.363 -1.271 1.179 1.444 1.297 1.337 0.988 -0.001 0.001 0.001 0.002 0.001 0.000 0.000 -0.000 -0.000 -0.000 -0.403 0.509 -0.359 -0.364 -0.511 -0.124 -0.302 -0.454 0.021 -0.368 -0.000 -0.002 0.001 0.001 0.014 0.013 -0.005 -0.005 0.004 -0.004 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="81">0.000 1.134 1.476 1.484 1.378 -1.257 1.193 1.448 1.314 1.350 0.983 -0.004 0.004 0.013 0.009 0.002 -0.000 0.005 -0.002 0.001 -0.000 -0.386 0.507 -0.334 -0.352 -0.507 -0.109 -0.300 -0.447 0.025 -0.370 -0.004 0.006 -0.002 -0.003 0.022 0.028 0.004 0.003 0.006 -0.008 0.120 -0.010 0.112 0.220 0.023 0.077 0.063 -0.011 0.022 -0.124 0.065 -0.070 -0.011 0.001 0.066 0.070 0.012 0.043 0.121 -0.034 -0.001 0.079 0.037 -0.004 -0.017 0.071 -0.078 0.076 0.067 0.060 0.096 -0.003 0.079 -0.103 0.033 0.143 -0.069 -0.089 0.011 -0.011</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.240</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">1.098</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">8.104</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">9.441</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-427.41271036</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-427.40250241</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-427.40760639</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.5306</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.6087551E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="H"
                        id="a1"
                        x3="6.38966"
                        xFract="0.75706872"
                        y3="2.08413"
                        yFract="0.24693483"
                        z3="10.30306"
                        zFract="0.46368407"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="0.00524"
                        xFract="0.00062085"
                        y3="0.04126"
                        yFract="0.00488863"
                        z3="6.45406"
                        zFract="0.29046175"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="4.22782"
                        xFract="0.50092654"
                        y3="2.13396"
                        yFract="0.25283886"
                        z3="4.23351"
                        zFract="0.190527"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="2.12534"
                        xFract="0.25181754"
                        y3="0.03499"
                        yFract="0.00414573"
                        z3="8.52187"
                        zFract="0.3835225"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="2.12369"
                        xFract="0.25162204"
                        y3="6.31491"
                        yFract="0.74821209"
                        z3="6.43346"
                        zFract="0.28953465"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a12"
                        x3="0.06851"
                        xFract="0.0081173"
                        y3="6.36262"
                        yFract="0.75386493"
                        z3="8.49899"
                        zFract="0.3824928"/>
                  <atom elementType="Mg"
                        id="a13"
                        x3="2.13769"
                        xFract="0.25328081"
                        y3="4.2096"
                        yFract="0.49876777"
                        z3="4.22416"
                        zFract="0.19010621"/>
                  <atom elementType="Mg"
                        id="a14"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a15"
                        x3="4.23322"
                        xFract="0.50156635"
                        y3="6.30842"
                        yFract="0.74744313"
                        z3="4.28765"
                        zFract="0.19296355"/>
                  <atom elementType="Mg"
                        id="a16"
                        x3="6.32559"
                        xFract="0.74947749"
                        y3="0.02744"
                        yFract="0.00325118"
                        z3="4.27869"
                        zFract="0.19256031"/>
                  <atom elementType="Mg"
                        id="a17"
                        x3="-0.01062"
                        xFract="-0.00125829"
                        y3="6.32981"
                        yFract="0.74997749"
                        z3="4.2824"
                        zFract="0.19272727"/>
                  <atom elementType="Mg"
                        id="a18"
                        x3="6.34019"
                        xFract="0.75120735"
                        y3="0.02557"
                        yFract="0.00302962"
                        z3="8.52296"
                        zFract="0.38357156"/>
                  <atom elementType="Mg"
                        id="a19"
                        x3="6.29112"
                        xFract="0.74539336"
                        y3="4.25261"
                        yFract="0.50386374"
                        z3="8.69106"
                        zFract="0.39113681"/>
                  <atom elementType="Mg"
                        id="a20"
                        x3="4.20539"
                        xFract="0.49826896"
                        y3="0.05972"
                        yFract="0.00707583"
                        z3="6.44429"
                        zFract="0.29002205"/>
                  <atom elementType="Mg"
                        id="a21"
                        x3="2.09844"
                        xFract="0.24863033"
                        y3="2.15755"
                        yFract="0.25563389"
                        z3="6.44719"
                        zFract="0.29015257"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="6.30502"
                        xFract="0.74704028"
                        y3="4.23099"
                        yFract="0.50130213"
                        z3="4.27603"
                        zFract="0.19244059"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="2.13998"
                        xFract="0.25355213"
                        y3="4.22056"
                        yFract="0.50006635"
                        z3="8.79951"
                        zFract="0.39601755"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.17863"
                        xFract="0.49509834"
                        y3="4.17677"
                        yFract="0.49487796"
                        z3="6.50848"
                        zFract="0.29291089"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="4.10712"
                        xFract="0.48662559"
                        y3="2.16416"
                        yFract="0.25641706"
                        z3="8.84673"
                        zFract="0.39814266"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="6.28311"
                        xFract="0.74444431"
                        y3="2.15433"
                        yFract="0.25525237"
                        z3="6.38966"
                        zFract="0.28756346"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="0.10693"
                        xFract="0.01266943"
                        y3="2.14194"
                        yFract="0.25378436"
                        z3="8.83144"
                        zFract="0.39745455"/>
                  <atom elementType="Zn"
                        id="a32"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Zn"
                        id="a33"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
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</module>
