<?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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                        id="a1"
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                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="9.43950018"
                        zFract="0.42481999"/>
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                        id="a2"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="4.2198002"
                        zFract="0.18991"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a5"
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                        xFract="0.5000"
                        y3="0.0000"
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                        z3="2.109789"
                        zFract="0.09495"/>
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                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a7"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a8"
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                        xFract="0.7500"
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                        yFract="0.7500"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a9"
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                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a10"
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                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        xFract="0.7500"
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                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        xFract="0.2500"
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                        z3="0.0000"
                        zFract="0.0000"/>
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                        z3="0.0000"
                        zFract="0.0000"/>
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                        xFract="0.2500"
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                        xFract="0.5000"
                        y3="4.2200"
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                        id="a21"
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                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
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                        zFract="0.37981999"/>
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                        y3="6.3300"
                        yFract="0.7500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a23"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
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                        xFract="0.5000"
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                        z3="4.2198002"
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                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a29"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        xFract="0.5000"
                        y3="2.1100"
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                  <bond atomRefs2="a38 a58" order="S"/>
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                  <bond atomRefs2="a39 a50" order="S"/>
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                  <bond atomRefs2="a39 a67" order="S"/>
                  <bond atomRefs2="a40 a59" order="S"/>
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               </bondArray>
               <formula concise="HCu10Mg10Ni10O40Zn10">
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2759.510000000007</scalar>
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               <parameter dictRef="v:nwrite">
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               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
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               <parameter dictRef="v:potim">
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               <parameter dictRef="v:idipol">
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                         dictRef="v:pseudopotential"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.2500"
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                           y3="2.1100"
                           yFract="0.2500"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2500"
                           y3="0.0000"
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                           zFract="0.0000"/>
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                           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="0.0000"
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                           z3="4.2198"
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                           zFract="0.0000"/>
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                           x3="2.1100"
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                           y3="4.2200"
                           yFract="0.5000"
                           z3="4.2198"
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                           x3="2.1100"
                           xFract="0.2500"
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                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           y3="6.3300"
                           yFract="0.7500"
                           z3="4.2198"
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
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                     <bond atomRefs2="a24 a52" order="S"/>
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                     <bond atomRefs2="a26 a48" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a47" order="S"/>
                     <bond atomRefs2="a27 a72" order="S"/>
                     <bond atomRefs2="a27 a76" order="S"/>
                     <bond atomRefs2="a27 a79" order="S"/>
                     <bond atomRefs2="a27 a69" order="S"/>
                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a28 a70" order="S"/>
                     <bond atomRefs2="a28 a65" order="S"/>
                     <bond atomRefs2="a28 a67" order="S"/>
                     <bond atomRefs2="a28 a50" order="S"/>
                     <bond atomRefs2="a28 a77" order="S"/>
                     <bond atomRefs2="a29 a69" order="S"/>
                     <bond atomRefs2="a29 a64" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a29 a76" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a60" order="S"/>
                     <bond atomRefs2="a30 a57" order="S"/>
                     <bond atomRefs2="a30 a52" order="S"/>
                     <bond atomRefs2="a30 a77" order="S"/>
                     <bond atomRefs2="a30 a50" order="S"/>
                     <bond atomRefs2="a31 a63" order="S"/>
                     <bond atomRefs2="a31 a67" order="S"/>
                     <bond atomRefs2="a31 a70" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a32 a70" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a33 a81" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a34 a79" order="S"/>
                     <bond atomRefs2="a34 a74" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a36 a81" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a38 a55" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a65" 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.4">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.34144"
                           xFract="0.75135545"
                           y3="6.32489"
                           yFract="0.74939455"
                           z3="9.45027"
                           zFract="0.42530468"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.32923"
                           xFract="0.74990877"
                           y3="4.22692"
                           yFract="0.50081991"
                           z3="4.21876"
                           zFract="0.18986319"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00191"
                           xFract="0.0002263"
                           y3="2.0991"
                           yFract="0.24870853"
                           z3="8.42616"
                           zFract="0.37921512"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.21939"
                           xFract="0.49992773"
                           y3="2.10835"
                           yFract="0.2498045"
                           z3="8.4378"
                           zFract="0.37973897"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.11028"
                           xFract="0.25003318"
                           y3="2.10599"
                           yFract="0.24952488"
                           z3="6.33431"
                           zFract="0.28507246"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.33053"
                           xFract="0.7500628"
                           y3="-0.00627"
                           yFract="-0.00074289"
                           z3="4.21953"
                           zFract="0.18989784"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.00394"
                           xFract="0.00046682"
                           y3="4.22294"
                           yFract="0.50034834"
                           z3="6.33192"
                           zFract="0.2849649"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.06949"
                           xFract="0.00823341"
                           y3="6.33913"
                           yFract="0.75108175"
                           z3="8.42778"
                           zFract="0.37928803"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.33001"
                           xFract="0.75000118"
                           y3="2.10698"
                           yFract="0.24964218"
                           z3="6.33255"
                           zFract="0.28499325"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.34288"
                           xFract="0.75152607"
                           y3="0.07735"
                           yFract="0.00916469"
                           z3="8.38966"
                           zFract="0.37757246"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.09699"
                           xFract="0.24845853"
                           y3="6.33687"
                           yFract="0.75081398"
                           z3="6.31301"
                           zFract="0.28411386"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.09899"
                           xFract="0.2486955"
                           y3="4.20944"
                           yFract="0.49874882"
                           z3="8.42365"
                           zFract="0.37910216"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.33847"
                           xFract="0.75100355"
                           y3="6.33345"
                           yFract="0.75040877"
                           z3="6.26983"
                           zFract="0.28217057"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.10906"
                           xFract="0.24988863"
                           y3="-0.00031"
                           yFract="-0.00003673"
                           z3="4.21794"
                           zFract="0.18982628"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.22274"
                           xFract="0.50032464"
                           y3="6.33195"
                           yFract="0.75023104"
                           z3="4.2038"
                           zFract="0.18918992"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.00473"
                           xFract="0.00056043"
                           y3="-0.00129"
                           yFract="-0.00015284"
                           z3="6.33956"
                           zFract="0.28530873"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.11003"
                           xFract="0.25000355"
                           y3="4.22034"
                           yFract="0.50004028"
                           z3="4.21306"
                           zFract="0.18960666"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21584"
                           xFract="0.49950711"
                           y3="2.10675"
                           yFract="0.24961493"
                           z3="4.22311"
                           zFract="0.19005896"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="-0.0008"
                           xFract="-0.00009479"
                           y3="6.33298"
                           yFract="0.75035308"
                           z3="4.22331"
                           zFract="0.19006796"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.34191"
                           xFract="0.75141114"
                           y3="4.13261"
                           yFract="0.48964573"
                           z3="8.41867"
                           zFract="0.37887804"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.13692"
                           xFract="0.4901564"
                           y3="6.33236"
                           yFract="0.75027962"
                           z3="8.4162"
                           zFract="0.37876688"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.09879"
                           xFract="0.2486718"
                           y3="0.00799"
                           yFract="0.00094668"
                           z3="8.44228"
                           zFract="0.37994059"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.21664"
                           xFract="0.4996019"
                           y3="0.0065"
                           yFract="0.00077014"
                           z3="6.32032"
                           zFract="0.28444284"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.00445"
                           xFract="0.00052725"
                           y3="2.10603"
                           yFract="0.24952962"
                           z3="4.21739"
                           zFract="0.18980153"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.21817"
                           xFract="0.49978318"
                           y3="4.21312"
                           yFract="0.49918483"
                           z3="6.31514"
                           zFract="0.28420972"/>
                     <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="-0.00669"
                           xFract="-0.00079265"
                           y3="2.1411"
                           yFract="0.25368483"
                           z3="6.34428"
                           zFract="0.28552115"/>
                     <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="2.11521"
                           xFract="0.2506173"
                           y3="0.00137"
                           yFract="0.00016232"
                           z3="6.32266"
                           zFract="0.28454815"/>
                     <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="-0.02575"
                           xFract="-0.00305095"
                           y3="0.00288"
                           yFract="0.00034123"
                           z3="4.20168"
                           zFract="0.18909451"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="-0.00299289"
                           y3="-0.01271"
                           yFract="-0.00150592"
                           z3="8.47444"
                           zFract="0.38138794"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24969431"
                           y3="2.10785"
                           yFract="0.24974526"
                           z3="4.23713"
                           zFract="0.19068992"/>
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                           xFract="0.2501718"
                           y3="2.1187"
                           yFract="0.25103081"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.50066232"
                           y3="2.11193"
                           yFract="0.25022867"
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                           zFract="0.28543249"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.7493827"
                           y3="0.01605"
                           yFract="0.00190166"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.00028318"
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                           xFract="0.50375355"
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                           yFract="-0.00230332"
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                           zFract="0.3815495"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
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                           xFract="0.75023815"
                           y3="2.11079"
                           yFract="0.2500936"
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                           zFract="0.19116652"/>
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                           xFract="0.74982938"
                           y3="2.10245"
                           yFract="0.24910545"
                           z3="8.4395"
                           zFract="0.37981548"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                           xFract="-0.00035664"
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                           yFract="0.74655332"
                           z3="6.33511"
                           zFract="0.28510846"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a65"
                           x3="2.0924"
                           xFract="0.24791469"
                           y3="4.22172"
                           yFract="0.50020379"
                           z3="6.34056"
                           zFract="0.28535374"/>
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                           xFract="0.0000"
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                           yFract="0.5000"
                           z3="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           z3="6.24863"
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                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a65" 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="6.35087"
                           xFract="0.75247275"
                           y3="6.3180"
                           yFract="0.7485782"
                           z3="9.54038"
                           zFract="0.42936004"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.32883"
                           xFract="0.74986137"
                           y3="4.23082"
                           yFract="0.50128199"
                           z3="4.21744"
                           zFract="0.18980378"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00602"
                           xFract="0.00071327"
                           y3="2.09084"
                           yFract="0.24772986"
                           z3="8.41507"
                           zFract="0.37871602"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.21688"
                           xFract="0.49963033"
                           y3="2.1065"
                           yFract="0.24958531"
                           z3="8.4375"
                           zFract="0.37972547"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.11069"
                           xFract="0.25008175"
                           y3="2.10353"
                           yFract="0.24923341"
                           z3="6.3377"
                           zFract="0.28522502"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.33036"
                           xFract="0.75004265"
                           y3="-0.00972"
                           yFract="-0.00115166"
                           z3="4.21825"
                           zFract="0.18984023"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.00629"
                           xFract="0.00074526"
                           y3="4.2248"
                           yFract="0.50056872"
                           z3="6.33365"
                           zFract="0.28504275"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.11524"
                           xFract="0.01365403"
                           y3="6.3455"
                           yFract="0.75183649"
                           z3="8.41865"
                           zFract="0.37887714"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.32984"
                           xFract="0.74998104"
                           y3="2.10528"
                           yFract="0.24944076"
                           z3="6.33144"
                           zFract="0.28494329"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.35083"
                           xFract="0.75246801"
                           y3="0.1271"
                           yFract="0.01505924"
                           z3="8.3542"
                           zFract="0.3759766"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.08783"
                           xFract="0.24737322"
                           y3="6.34154"
                           yFract="0.7513673"
                           z3="6.29908"
                           zFract="0.28348695"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.09127"
                           xFract="0.24778081"
                           y3="4.19982"
                           yFract="0.497609"
                           z3="8.41215"
                           zFract="0.37858461"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3447"
                           xFract="0.75174171"
                           y3="6.33574"
                           yFract="0.75068009"
                           z3="6.22947"
                           zFract="0.28035419"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.10808"
                           xFract="0.24977251"
                           y3="-0.00093"
                           yFract="-0.00011019"
                           z3="4.21577"
                           zFract="0.18972862"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.22388"
                           xFract="0.50045972"
                           y3="6.33357"
                           yFract="0.75042299"
                           z3="4.19174"
                           zFract="0.18864716"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.00864"
                           xFract="0.0010237"
                           y3="-0.00297"
                           yFract="-0.0003519"
                           z3="6.34611"
                           zFract="0.28560351"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.10998"
                           xFract="0.24999763"
                           y3="4.22098"
                           yFract="0.50011611"
                           z3="4.20836"
                           zFract="0.18939514"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21343"
                           xFract="0.49922156"
                           y3="2.10432"
                           yFract="0.24932701"
                           z3="4.22555"
                           zFract="0.19016877"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="-0.00114"
                           xFract="-0.00013507"
                           y3="6.33518"
                           yFract="0.75061374"
                           z3="4.22497"
                           zFract="0.19014266"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.34938"
                           xFract="0.75229621"
                           y3="4.07548"
                           yFract="0.48287678"
                           z3="8.40321"
                           zFract="0.37818227"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.08415"
                           xFract="0.48390403"
                           y3="6.33453"
                           yFract="0.75053673"
                           z3="8.40056"
                           zFract="0.37806301"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.09139"
                           xFract="0.24779502"
                           y3="0.01612"
                           yFract="0.00190995"
                           z3="8.44484"
                           zFract="0.38005581"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.21428"
                           xFract="0.49932227"
                           y3="0.01078"
                           yFract="0.00127725"
                           z3="6.31473"
                           zFract="0.28419127"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.00746"
                           xFract="0.00088389"
                           y3="2.10288"
                           yFract="0.2491564"
                           z3="4.21539"
                           zFract="0.18971152"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.21701"
                           xFract="0.49964573"
                           y3="4.20871"
                           yFract="0.49866232"
                           z3="6.30513"
                           zFract="0.28375923"/>
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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="-0.0111"
                           xFract="-0.00131517"
                           y3="2.1651"
                           yFract="0.25652844"
                           z3="6.35823"
                           zFract="0.28614896"/>
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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="2.11899"
                           xFract="0.25106517"
                           y3="0.0019"
                           yFract="0.00022512"
                           z3="6.31854"
                           zFract="0.28436274"/>
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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="-0.00558294"
                           y3="0.00537"
                           yFract="0.00063626"
                           z3="4.18944"
                           zFract="0.18854365"/>
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                           xFract="-0.00490995"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.7">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.75256043"
                           y3="6.31745"
                           yFract="0.74851303"
                           z3="9.54747"
                           zFract="0.42967912"/>
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                           yFract="0.50131872"
                           z3="4.21734"
                           zFract="0.18979928"/>
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                           xFract="0.00075237"
                           y3="2.09019"
                           yFract="0.24765284"
                           z3="8.4142"
                           zFract="0.37867687"/>
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                           x3="4.21668"
                           xFract="0.49960664"
                           y3="2.10636"
                           yFract="0.24956872"
                           z3="8.43747"
                           zFract="0.37972412"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.25008531"
                           y3="2.10334"
                           yFract="0.2492109"
                           z3="6.33797"
                           zFract="0.28523717"/>
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                           x3="6.33035"
                           xFract="0.75004147"
                           y3="-0.00999"
                           yFract="-0.00118365"
                           z3="4.21815"
                           zFract="0.18983573"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="0.00647"
                           xFract="0.00076659"
                           y3="4.22494"
                           yFract="0.50058531"
                           z3="6.33379"
                           zFract="0.28504905"/>
                     <atom elementType="Ni"
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                           x3="0.11883"
                           xFract="0.01407938"
                           y3="6.3460"
                           yFract="0.75189573"
                           z3="8.41793"
                           zFract="0.37884473"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.32983"
                           xFract="0.74997986"
                           y3="2.10515"
                           yFract="0.24942536"
                           z3="6.33135"
                           zFract="0.28493924"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.35145"
                           xFract="0.75254147"
                           y3="0.13102"
                           yFract="0.0155237"
                           z3="8.35141"
                           zFract="0.37585104"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.08711"
                           xFract="0.24728791"
                           y3="6.3419"
                           yFract="0.75140995"
                           z3="6.29799"
                           zFract="0.28343789"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a21"
                           x3="2.09067"
                           xFract="0.24770972"
                           y3="4.19906"
                           yFract="0.49751896"
                           z3="8.41125"
                           zFract="0.3785441"/>
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                           id="a22"
                           x3="6.34519"
                           xFract="0.75179976"
                           y3="6.33592"
                           yFract="0.75070142"
                           z3="6.2263"
                           zFract="0.28021152"/>
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                           id="a23"
                           x3="2.1080"
                           xFract="0.24976303"
                           y3="-0.00098"
                           yFract="-0.00011611"
                           z3="4.2156"
                           zFract="0.18972097"/>
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                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a25"
                           x3="4.22397"
                           xFract="0.50047038"
                           y3="6.3337"
                           yFract="0.75043839"
                           z3="4.1908"
                           zFract="0.18860486"/>
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                           x3="0.00895"
                           xFract="0.00106043"
                           y3="-0.0031"
                           yFract="-0.0003673"
                           z3="6.34663"
                           zFract="0.28562691"/>
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                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a28"
                           x3="2.10998"
                           xFract="0.24999763"
                           y3="4.22103"
                           yFract="0.50012204"
                           z3="4.20799"
                           zFract="0.18937849"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a30"
                           x3="4.21324"
                           xFract="0.49919905"
                           y3="2.10413"
                           yFract="0.2493045"
                           z3="4.22574"
                           zFract="0.19017732"/>
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                           x3="-0.00117"
                           xFract="-0.00013863"
                           y3="6.33536"
                           yFract="0.75063507"
                           z3="4.2251"
                           zFract="0.19014851"/>
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                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           x3="6.34997"
                           xFract="0.75236611"
                           y3="4.07098"
                           yFract="0.4823436"
                           z3="8.4020"
                           zFract="0.37812781"/>
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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="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.48341232"
                           y3="6.3347"
                           yFract="0.75055687"
                           z3="8.39933"
                           zFract="0.37800765"/>
                     <atom elementType="Zn"
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                           x3="2.0908"
                           xFract="0.24772512"
                           y3="0.01676"
                           yFract="0.00198578"
                           z3="8.44504"
                           zFract="0.38006481"/>
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                           xFract="0.49929976"
                           y3="0.01112"
                           yFract="0.00131754"
                           z3="6.31429"
                           zFract="0.28417147"/>
                     <atom elementType="Zn"
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                           x3="0.0077"
                           xFract="0.00091232"
                           y3="2.10264"
                           yFract="0.24912796"
                           z3="4.21523"
                           zFract="0.18970432"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.21691"
                           xFract="0.49963389"
                           y3="4.20837"
                           yFract="0.49862204"
                           z3="6.30434"
                           zFract="0.28372367"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="-0.01145"
                           xFract="-0.00135664"
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                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a38 a55" order="S"/>
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                     <bond atomRefs2="a40 a52" 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.9">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="6.35659"
                           xFract="0.75315047"
                           y3="6.3148"
                           yFract="0.74819905"
                           z3="9.58153"
                           zFract="0.43121197"/>
                     <atom elementType="Ni"
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                           x3="6.33026"
                           xFract="0.75003081"
                           y3="4.22855"
                           yFract="0.50101303"
                           z3="4.21467"
                           zFract="0.18967912"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.01882"
                           xFract="0.00222986"
                           y3="2.08262"
                           yFract="0.24675592"
                           z3="8.40675"
                           zFract="0.37834158"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.20797"
                           xFract="0.49857464"
                           y3="2.10297"
                           yFract="0.24916706"
                           z3="8.44189"
                           zFract="0.37992304"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.11033"
                           xFract="0.2500391"
                           y3="2.10385"
                           yFract="0.24927133"
                           z3="6.34065"
                           zFract="0.28535779"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.32976"
                           xFract="0.74997156"
                           y3="-0.00722"
                           yFract="-0.00085545"
                           z3="4.21437"
                           zFract="0.18966562"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.00505"
                           xFract="0.00059834"
                           y3="4.22437"
                           yFract="0.50051777"
                           z3="6.3367"
                           zFract="0.28518002"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.1199"
                           xFract="0.01420616"
                           y3="6.35005"
                           yFract="0.75237559"
                           z3="8.41231"
                           zFract="0.37859181"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.33054"
                           xFract="0.75006398"
                           y3="2.10642"
                           yFract="0.24957583"
                           z3="6.3198"
                           zFract="0.28441944"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.35023"
                           xFract="0.75239692"
                           y3="0.12606"
                           yFract="0.01493602"
                           z3="8.34142"
                           zFract="0.37540144"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.08319"
                           xFract="0.24682346"
                           y3="6.34295"
                           yFract="0.75153436"
                           z3="6.28625"
                           zFract="0.28290954"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.08745"
                           xFract="0.2473282"
                           y3="4.18741"
                           yFract="0.49613863"
                           z3="8.40755"
                           zFract="0.37837759"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.34795"
                           xFract="0.75212678"
                           y3="6.33694"
                           yFract="0.75082227"
                           z3="6.21215"
                           zFract="0.27957471"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.10569"
                           xFract="0.24948934"
                           y3="-0.00212"
                           yFract="-0.00025118"
                           z3="4.21238"
                           zFract="0.18957606"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.22163"
                           xFract="0.50019313"
                           y3="6.33518"
                           yFract="0.75061374"
                           z3="4.18389"
                           zFract="0.18829388"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.01216"
                           xFract="0.00144076"
                           y3="-0.00551"
                           yFract="-0.00065284"
                           z3="6.34899"
                           zFract="0.28573312"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.10902"
                           xFract="0.24988389"
                           y3="4.22211"
                           yFract="0.50025"
                           z3="4.20721"
                           zFract="0.18934338"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21383"
                           xFract="0.49926896"
                           y3="2.10261"
                           yFract="0.24912441"
                           z3="4.22662"
                           zFract="0.19021692"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="-0.00003"
                           xFract="-0.00000355"
                           y3="6.33712"
                           yFract="0.7508436"
                           z3="4.22306"
                           zFract="0.19005671"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.34926"
                           xFract="0.75228199"
                           y3="4.06785"
                           yFract="0.48197275"
                           z3="8.39582"
                           zFract="0.37784968"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.08411"
                           xFract="0.48389929"
                           y3="6.33765"
                           yFract="0.7509064"
                           z3="8.3996"
                           zFract="0.3780198"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.08933"
                           xFract="0.24755095"
                           y3="0.02978"
                           yFract="0.00352844"
                           z3="8.44976"
                           zFract="0.38027723"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.21352"
                           xFract="0.49923223"
                           y3="0.01055"
                           yFract="0.00125"
                           z3="6.31631"
                           zFract="0.28426238"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.00826"
                           xFract="0.00097867"
                           y3="2.09991"
                           yFract="0.2488045"
                           z3="4.21503"
                           zFract="0.18969532"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.21727"
                           xFract="0.49967654"
                           y3="4.20941"
                           yFract="0.49874526"
                           z3="6.30244"
                           zFract="0.28363816"/>
                     <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="-0.01165"
                           xFract="-0.00138033"
                           y3="2.18691"
                           yFract="0.25911256"
                           z3="6.37391"
                           zFract="0.28685464"/>
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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="2.12019"
                           xFract="0.25120735"
                           y3="0.00077"
                           yFract="0.00009123"
                           z3="6.31974"
                           zFract="0.28441674"/>
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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="-0.00829976"
                           y3="0.00839"
                           yFract="0.00099408"
                           z3="4.18272"
                           zFract="0.18824122"/>
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                           xFract="-0.00485427"
                           y3="-0.01792"
                           yFract="-0.00212322"
                           z3="8.53007"
                           zFract="0.38389154"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.1020"
                           xFract="0.24905213"
                           y3="2.10549"
                           yFract="0.24946564"
                           z3="4.26231"
                           zFract="0.19182313"/>
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                           xFract="0.25010664"
                           y3="2.12419"
                           yFract="0.25168128"
                           z3="8.45923"
                           zFract="0.38070342"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.22969"
                           xFract="0.5011481"
                           y3="2.11806"
                           yFract="0.25095498"
                           z3="6.36549"
                           zFract="0.2864757"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74898341"
                           y3="0.03858"
                           yFract="0.00457109"
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                           zFract="0.28455581"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a60" order="S"/>
                     <bond atomRefs2="a30 a57" order="S"/>
                     <bond atomRefs2="a30 a52" order="S"/>
                     <bond atomRefs2="a30 a77" order="S"/>
                     <bond atomRefs2="a30 a50" order="S"/>
                     <bond atomRefs2="a31 a63" order="S"/>
                     <bond atomRefs2="a31 a67" order="S"/>
                     <bond atomRefs2="a31 a70" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a32 a70" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a34 a79" order="S"/>
                     <bond atomRefs2="a34 a74" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a38 a55" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a65" 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.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>
                     <atom elementType="H"
                           id="a1"
                           x3="6.36766"
                           xFract="0.75446209"
                           y3="6.30801"
                           yFract="0.74739455"
                           z3="9.67689"
                           zFract="0.4355036"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.33368"
                           xFract="0.75043602"
                           y3="4.22266"
                           yFract="0.50031517"
                           z3="4.2061"
                           zFract="0.18929343"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.03914"
                           xFract="0.00463744"
                           y3="2.06514"
                           yFract="0.24468483"
                           z3="8.39642"
                           zFract="0.37787669"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.19451"
                           xFract="0.49697986"
                           y3="2.09588"
                           yFract="0.24832701"
                           z3="8.45393"
                           zFract="0.3804649"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.10907"
                           xFract="0.24988981"
                           y3="2.10523"
                           yFract="0.24943483"
                           z3="6.34424"
                           zFract="0.28551935"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.32851"
                           xFract="0.74982346"
                           y3="-0.00098"
                           yFract="-0.00011611"
                           z3="4.20287"
                           zFract="0.18914806"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.00099"
                           xFract="0.0001173"
                           y3="4.2225"
                           yFract="0.50029621"
                           z3="6.34499"
                           zFract="0.28555311"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.10752"
                           xFract="0.01273934"
                           y3="6.35958"
                           yFract="0.75350474"
                           z3="8.40488"
                           zFract="0.37825743"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.33317"
                           xFract="0.75037559"
                           y3="2.10913"
                           yFract="0.24989692"
                           z3="6.30433"
                           zFract="0.28372322"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.34751"
                           xFract="0.75207464"
                           y3="0.10163"
                           yFract="0.01204147"
                           z3="8.33172"
                           zFract="0.3749649"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.0765"
                           xFract="0.24603081"
                           y3="6.34323"
                           yFract="0.75156754"
                           z3="6.27067"
                           zFract="0.28220837"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.08181"
                           xFract="0.24665995"
                           y3="4.16953"
                           yFract="0.49402014"
                           z3="8.40458"
                           zFract="0.37824392"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.35277"
                           xFract="0.75269787"
                           y3="6.33871"
                           yFract="0.75103199"
                           z3="6.18552"
                           zFract="0.27837624"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.10047"
                           xFract="0.24887085"
                           y3="-0.0035"
                           yFract="-0.00041469"
                           z3="4.20681"
                           zFract="0.18932538"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2173"
                           xFract="0.49968009"
                           y3="6.3379"
                           yFract="0.75093602"
                           z3="4.1704"
                           zFract="0.18768677"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.01933"
                           xFract="0.00229028"
                           y3="-0.01025"
                           yFract="-0.00121445"
                           z3="6.35372"
                           zFract="0.28594599"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.10657"
                           xFract="0.2495936"
                           y3="4.22329"
                           yFract="0.50038981"
                           z3="4.20755"
                           zFract="0.18935869"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2150"
                           xFract="0.49940758"
                           y3="2.09995"
                           yFract="0.24880924"
                           z3="4.22837"
                           zFract="0.19029568"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.00159"
                           xFract="0.00018839"
                           y3="6.3409"
                           yFract="0.75129147"
                           z3="4.21795"
                           zFract="0.18982673"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.34641"
                           xFract="0.75194431"
                           y3="4.07266"
                           yFract="0.48254265"
                           z3="8.38686"
                           zFract="0.37744644"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.10141"
                           xFract="0.48594905"
                           y3="6.34298"
                           yFract="0.75153791"
                           z3="8.40552"
                           zFract="0.37828623"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.08745"
                           xFract="0.2473282"
                           y3="0.05113"
                           yFract="0.00605806"
                           z3="8.46251"
                           zFract="0.38085104"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.21185"
                           xFract="0.49903436"
                           y3="0.00908"
                           yFract="0.00107583"
                           z3="6.32168"
                           zFract="0.28450405"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.00993"
                           xFract="0.00117654"
                           y3="2.09469"
                           yFract="0.24818602"
                           z3="4.21632"
                           zFract="0.18975338"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.2182"
                           xFract="0.49978673"
                           y3="4.2126"
                           yFract="0.49912322"
                           z3="6.3007"
                           zFract="0.28355986"/>
                     <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="-0.00866"
                           xFract="-0.00102607"
                           y3="2.22785"
                           yFract="0.26396327"
                           z3="6.4007"
                           zFract="0.28806031"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a45"
                           x3="2.12026"
                           xFract="0.25121564"
                           y3="-0.00231"
                           yFract="-0.0002737"
                           z3="6.32303"
                           zFract="0.28456481"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
                           x3="-0.11491"
                           xFract="-0.01361493"
                           y3="0.01472"
                           yFract="0.00174408"
                           z3="4.1726"
                           zFract="0.18778578"/>
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                           id="a48"
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                           xFract="-0.00376659"
                           y3="-0.00884"
                           yFract="-0.00104739"
                           z3="8.58353"
                           zFract="0.38629748"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="2.10408"
                           yFract="0.24929858"
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                           xFract="0.5000"
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                           xFract="0.7500"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.12">
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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="0.75458412"
                           y3="6.3072"
                           yFract="0.74729858"
                           z3="9.68962"
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                           y3="4.22208"
                           yFract="0.50024645"
                           z3="4.20479"
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                     <atom elementType="Ni"
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                           x3="0.0396"
                           xFract="0.00469194"
                           y3="2.06337"
                           yFract="0.24447512"
                           z3="8.39666"
                           zFract="0.37788749"/>
                     <atom elementType="Ni"
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                           x3="4.1944"
                           xFract="0.49696682"
                           y3="2.09531"
                           yFract="0.24825948"
                           z3="8.45549"
                           zFract="0.3805351"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.24986611"
                           y3="2.1054"
                           yFract="0.24945498"
                           z3="6.34411"
                           zFract="0.2855135"/>
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                           x3="6.32841"
                           xFract="0.74981161"
                           y3="-0.00038"
                           yFract="-0.00004502"
                           z3="4.20119"
                           zFract="0.18907246"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="0.00043"
                           xFract="0.00005095"
                           y3="4.2222"
                           yFract="0.50026066"
                           z3="6.34612"
                           zFract="0.28560396"/>
                     <atom elementType="Ni"
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                           xFract="0.01226303"
                           y3="6.36058"
                           yFract="0.75362322"
                           z3="8.40516"
                           zFract="0.37827003"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.33362"
                           xFract="0.75042891"
                           y3="2.10936"
                           yFract="0.24992417"
                           z3="6.30486"
                           zFract="0.28374707"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.34726"
                           xFract="0.75204502"
                           y3="0.09675"
                           yFract="0.01146327"
                           z3="8.33324"
                           zFract="0.3750333"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.07626"
                           xFract="0.24600237"
                           y3="6.34286"
                           yFract="0.7515237"
                           z3="6.27125"
                           zFract="0.28223447"/>
                     <atom elementType="Mg"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a19"
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.08158"
                           xFract="0.2466327"
                           y3="4.16942"
                           yFract="0.49400711"
                           z3="8.40532"
                           zFract="0.37827723"/>
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                           x3="6.35297"
                           xFract="0.75272156"
                           y3="6.33879"
                           yFract="0.75104147"
                           z3="6.18397"
                           zFract="0.27830648"/>
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                           x3="2.09996"
                           xFract="0.24881043"
                           y3="-0.0034"
                           yFract="-0.00040284"
                           z3="4.2066"
                           zFract="0.18931593"/>
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                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49965166"
                           y3="6.33804"
                           yFract="0.75095261"
                           z3="4.1695"
                           zFract="0.18764626"/>
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                           x3="0.0200"
                           xFract="0.00236967"
                           y3="-0.01057"
                           yFract="-0.00125237"
                           z3="6.35406"
                           zFract="0.2859613"/>
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                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a28"
                           x3="2.10627"
                           xFract="0.24955806"
                           y3="4.22317"
                           yFract="0.50037559"
                           z3="4.20798"
                           zFract="0.18937804"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a30"
                           x3="4.21508"
                           xFract="0.49941706"
                           y3="2.09984"
                           yFract="0.24879621"
                           z3="4.2285"
                           zFract="0.19030153"/>
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                           x3="0.00156"
                           xFract="0.00018483"
                           y3="6.34123"
                           yFract="0.75133057"
                           z3="4.21736"
                           zFract="0.18980018"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75188389"
                           y3="4.07539"
                           yFract="0.48286611"
                           z3="8.38695"
                           zFract="0.3774505"/>
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                           xFract="0.7500"
                           y3="4.2200"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           xFract="0.4863282"
                           y3="6.34325"
                           yFract="0.75156991"
                           z3="8.40711"
                           zFract="0.37835779"/>
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                           xFract="0.24733886"
                           y3="0.05166"
                           yFract="0.00612085"
                           z3="8.46415"
                           zFract="0.38092484"/>
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                     <bond atomRefs2="a37 a48" order="S"/>
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                     <bond atomRefs2="a40 a52" 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.14">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="6.37626"
                           xFract="0.75548104"
                           y3="6.30758"
                           yFract="0.7473436"
                           z3="9.74667"
                           zFract="0.43864401"/>
                     <atom elementType="Ni"
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                           x3="6.33675"
                           xFract="0.75079976"
                           y3="4.2166"
                           yFract="0.49959716"
                           z3="4.1913"
                           zFract="0.18862736"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0355"
                           xFract="0.00420616"
                           y3="2.04666"
                           yFract="0.24249526"
                           z3="8.40504"
                           zFract="0.37826463"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.19957"
                           xFract="0.49757938"
                           y3="2.09094"
                           yFract="0.24774171"
                           z3="8.47132"
                           zFract="0.38124752"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.10704"
                           xFract="0.24964929"
                           y3="2.10685"
                           yFract="0.24962678"
                           z3="6.34247"
                           zFract="0.28543969"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.32752"
                           xFract="0.74970616"
                           y3="0.00521"
                           yFract="0.0006173"
                           z3="4.18413"
                           zFract="0.18830468"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.00517"
                           xFract="-0.00061256"
                           y3="4.21993"
                           yFract="0.49999171"
                           z3="6.35758"
                           zFract="0.28611971"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0613"
                           xFract="0.00726303"
                           y3="6.37031"
                           yFract="0.75477607"
                           z3="8.41295"
                           zFract="0.37862061"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.33827"
                           xFract="0.75097986"
                           y3="2.11033"
                           yFract="0.2500391"
                           z3="6.31965"
                           zFract="0.28441269"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.34587"
                           xFract="0.75188033"
                           y3="0.04897"
                           yFract="0.00580213"
                           z3="8.35546"
                           zFract="0.3760333"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.07543"
                           xFract="0.24590403"
                           y3="6.33785"
                           yFract="0.75093009"
                           z3="6.28545"
                           zFract="0.28287354"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.08024"
                           xFract="0.24647393"
                           y3="4.17627"
                           yFract="0.49481872"
                           z3="8.4159"
                           zFract="0.37875338"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.35317"
                           xFract="0.75274526"
                           y3="6.33908"
                           yFract="0.75107583"
                           z3="6.1721"
                           zFract="0.27777228"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.09539"
                           xFract="0.24826896"
                           y3="-0.00179"
                           yFract="-0.00021209"
                           z3="4.20647"
                           zFract="0.18931008"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.21575"
                           xFract="0.49949645"
                           y3="6.33864"
                           yFract="0.7510237"
                           z3="4.1629"
                           zFract="0.18734923"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.02626"
                           xFract="0.00311137"
                           y3="-0.01263"
                           yFract="-0.00149645"
                           z3="6.35704"
                           zFract="0.28609541"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.10333"
                           xFract="0.24920972"
                           y3="4.22122"
                           yFract="0.50014455"
                           z3="4.21329"
                           zFract="0.18961701"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21579"
                           xFract="0.49950118"
                           y3="2.09968"
                           yFract="0.24877725"
                           z3="4.23023"
                           zFract="0.19037939"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.00051"
                           xFract="0.00006043"
                           y3="6.34397"
                           yFract="0.75165521"
                           z3="4.21213"
                           zFract="0.18956481"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.34104"
                           xFract="0.75130806"
                           y3="4.10533"
                           yFract="0.48641351"
                           z3="8.39128"
                           zFract="0.37764536"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.13569"
                           xFract="0.49001066"
                           y3="6.34393"
                           yFract="0.75165047"
                           z3="8.42431"
                           zFract="0.37913186"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.08917"
                           xFract="0.24753199"
                           y3="0.04804"
                           yFract="0.00569194"
                           z3="8.48156"
                           zFract="0.38170837"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.20915"
                           xFract="0.49871445"
                           y3="0.00831"
                           yFract="0.0009846"
                           z3="6.32842"
                           zFract="0.28480738"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.01256"
                           xFract="0.00148815"
                           y3="2.09236"
                           yFract="0.24790995"
                           z3="4.22257"
                           zFract="0.19003465"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a41"
                           x3="4.21944"
                           xFract="0.49993365"
                           y3="4.2171"
                           yFract="0.4996564"
                           z3="6.30544"
                           zFract="0.28377318"/>
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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="0.00447"
                           xFract="0.00052962"
                           y3="2.25672"
                           yFract="0.26738389"
                           z3="6.41003"
                           zFract="0.2884802"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.11389"
                           xFract="0.2504609"
                           y3="-0.0069"
                           yFract="-0.00081754"
                           z3="6.32476"
                           zFract="0.28464266"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.01782583"
                           y3="0.02026"
                           yFract="0.00240047"
                           z3="4.16979"
                           zFract="0.18765932"/>
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                           xFract="-0.00119431"
                           y3="0.00643"
                           yFract="0.00076185"
                           z3="8.62693"
                           zFract="0.38825068"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24772867"
                           y3="2.10267"
                           yFract="0.24913152"
                           z3="4.29056"
                           zFract="0.19309451"/>
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                           xFract="0.25043957"
                           y3="2.12217"
                           yFract="0.25144194"
                           z3="8.48661"
                           zFract="0.38193564"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49952607"
                           y3="2.13443"
                           yFract="0.25289455"
                           z3="6.41368"
                           zFract="0.28864446"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a31 a63" order="S"/>
                     <bond atomRefs2="a31 a67" order="S"/>
                     <bond atomRefs2="a31 a70" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a32 a70" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a34 a79" order="S"/>
                     <bond atomRefs2="a34 a74" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a81" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a55" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.16">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.37832"
                           xFract="0.75572512"
                           y3="6.30825"
                           yFract="0.74742299"
                           z3="9.76304"
                           zFract="0.43938074"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.33672"
                           xFract="0.75079621"
                           y3="4.2149"
                           yFract="0.49939573"
                           z3="4.18904"
                           zFract="0.18852565"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.03141"
                           xFract="0.00372156"
                           y3="2.0432"
                           yFract="0.24208531"
                           z3="8.40906"
                           zFract="0.37844554"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.20283"
                           xFract="0.49796564"
                           y3="2.0907"
                           yFract="0.24771327"
                           z3="8.47533"
                           zFract="0.38142799"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.10687"
                           xFract="0.24962915"
                           y3="2.10679"
                           yFract="0.24961967"
                           z3="6.34419"
                           zFract="0.2855171"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.32718"
                           xFract="0.74966588"
                           y3="0.00696"
                           yFract="0.00082464"
                           z3="4.18119"
                           zFract="0.18817237"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.00647"
                           xFract="-0.00076659"
                           y3="4.22073"
                           yFract="0.50008649"
                           z3="6.35967"
                           zFract="0.28621377"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.05658"
                           xFract="0.00670379"
                           y3="6.37286"
                           yFract="0.7550782"
                           z3="8.41738"
                           zFract="0.37881998"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.33909"
                           xFract="0.75107701"
                           y3="2.10912"
                           yFract="0.24989573"
                           z3="6.3252"
                           zFract="0.28466247"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.34675"
                           xFract="0.7519846"
                           y3="0.04443"
                           yFract="0.00526422"
                           z3="8.36078"
                           zFract="0.37627273"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.07521"
                           xFract="0.24587796"
                           y3="6.33647"
                           yFract="0.75076659"
                           z3="6.28988"
                           zFract="0.28307291"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.07957"
                           xFract="0.24639455"
                           y3="4.18005"
                           yFract="0.49526659"
                           z3="8.41839"
                           zFract="0.37886544"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.35219"
                           xFract="0.75262915"
                           y3="6.3391"
                           yFract="0.7510782"
                           z3="6.16907"
                           zFract="0.27763591"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.09441"
                           xFract="0.24815284"
                           y3="-0.00172"
                           yFract="-0.00020379"
                           z3="4.20728"
                           zFract="0.18934653"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.21553"
                           xFract="0.49947038"
                           y3="6.33839"
                           yFract="0.75099408"
                           z3="4.1619"
                           zFract="0.18730423"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.02767"
                           xFract="0.00327844"
                           y3="-0.01248"
                           yFract="-0.00147867"
                           z3="6.35783"
                           zFract="0.28613096"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.10259"
                           xFract="0.24912204"
                           y3="4.22095"
                           yFract="0.50011256"
                           z3="4.2142"
                           zFract="0.18965797"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2162"
                           xFract="0.49954976"
                           y3="2.10016"
                           yFract="0.24883412"
                           z3="4.23173"
                           zFract="0.19044689"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.00019"
                           xFract="0.00002251"
                           y3="6.34425"
                           yFract="0.75168839"
                           z3="4.21178"
                           zFract="0.18954905"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.34082"
                           xFract="0.75128199"
                           y3="4.10969"
                           yFract="0.48693009"
                           z3="8.3926"
                           zFract="0.37770477"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.13976"
                           xFract="0.49049289"
                           y3="6.34297"
                           yFract="0.75153673"
                           z3="8.4274"
                           zFract="0.37927093"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.08938"
                           xFract="0.24755687"
                           y3="0.04379"
                           yFract="0.00518839"
                           z3="8.4868"
                           zFract="0.38194419"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.20862"
                           xFract="0.49865166"
                           y3="0.00976"
                           yFract="0.0011564"
                           z3="6.32895"
                           zFract="0.28483123"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.01289"
                           xFract="0.00152725"
                           y3="2.09242"
                           yFract="0.24791706"
                           z3="4.22453"
                           zFract="0.19012286"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.21976"
                           xFract="0.49997156"
                           y3="4.21696"
                           yFract="0.49963981"
                           z3="6.30623"
                           zFract="0.28380873"/>
                     <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="0.00858"
                           xFract="0.00101659"
                           y3="2.26028"
                           yFract="0.26780569"
                           z3="6.41095"
                           zFract="0.2885216"/>
                     <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="2.1107"
                           xFract="0.25008294"
                           y3="-0.00859"
                           yFract="-0.00101777"
                           z3="6.32377"
                           zFract="0.28459811"/>
                     <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="-0.15588"
                           xFract="-0.01846919"
                           y3="0.02079"
                           yFract="0.00246327"
                           z3="4.16874"
                           zFract="0.18761206"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.00722"
                           xFract="-0.00085545"
                           y3="0.00782"
                           yFract="0.00092654"
                           z3="8.63758"
                           zFract="0.38872997"/>
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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="0.24765758"
                           y3="2.10198"
                           yFract="0.24904976"
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                           y3="2.12392"
                           yFract="0.25164929"
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           xFract="0.49915166"
                           y3="2.13469"
                           yFract="0.25292536"
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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.17">
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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="0.7560391"
                           y3="6.31007"
                           yFract="0.74763863"
                           z3="9.78542"
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                           xFract="0.75063863"
                           y3="4.21236"
                           yFract="0.49909479"
                           z3="4.18857"
                           zFract="0.1885045"/>
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                           x3="0.02107"
                           xFract="0.00249645"
                           y3="2.04067"
                           yFract="0.24178555"
                           z3="8.41718"
                           zFract="0.37881098"/>
                     <atom elementType="Ni"
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                           x3="4.21017"
                           xFract="0.49883531"
                           y3="2.09204"
                           yFract="0.24787204"
                           z3="8.47995"
                           zFract="0.38163591"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="2.10722"
                           xFract="0.24967062"
                           y3="2.10596"
                           yFract="0.24952133"
                           z3="6.3501"
                           zFract="0.28578308"/>
                     <atom elementType="Ni"
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                           x3="6.32659"
                           xFract="0.74959597"
                           y3="0.0096"
                           yFract="0.00113744"
                           z3="4.18037"
                           zFract="0.18813546"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="-0.00776"
                           xFract="-0.00091943"
                           y3="4.22418"
                           yFract="0.50049526"
                           z3="6.36059"
                           zFract="0.28625518"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.06219"
                           xFract="0.00736848"
                           y3="6.37597"
                           yFract="0.75544668"
                           z3="8.42701"
                           zFract="0.37925338"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.33934"
                           xFract="0.75110664"
                           y3="2.10502"
                           yFract="0.24940995"
                           z3="6.33493"
                           zFract="0.28510036"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.35006"
                           xFract="0.75237678"
                           y3="0.0532"
                           yFract="0.00630332"
                           z3="8.36633"
                           zFract="0.3765225"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.0749"
                           xFract="0.24584123"
                           y3="6.33468"
                           yFract="0.7505545"
                           z3="6.2965"
                           zFract="0.28337084"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.07818"
                           xFract="0.24622986"
                           y3="4.18815"
                           yFract="0.4962263"
                           z3="8.42089"
                           zFract="0.37897795"/>
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                           x3="6.34915"
                           xFract="0.75226896"
                           y3="6.33904"
                           yFract="0.75107109"
                           z3="6.16555"
                           zFract="0.2774775"/>
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                           id="a23"
                           x3="2.09361"
                           xFract="0.24805806"
                           y3="-0.00227"
                           yFract="-0.00026896"
                           z3="4.20976"
                           zFract="0.18945815"/>
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                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.21549"
                           xFract="0.49946564"
                           y3="6.33738"
                           yFract="0.75087441"
                           z3="4.16201"
                           zFract="0.18730918"/>
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                           id="a26"
                           x3="0.02895"
                           xFract="0.00343009"
                           y3="-0.01106"
                           yFract="-0.00131043"
                           z3="6.35879"
                           zFract="0.28617417"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a28"
                           x3="2.10175"
                           xFract="0.24902251"
                           y3="4.22105"
                           yFract="0.50012441"
                           z3="4.21446"
                           zFract="0.18966967"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a30"
                           x3="4.21711"
                           xFract="0.49965758"
                           y3="2.10165"
                           yFract="0.24901066"
                           z3="4.23541"
                           zFract="0.19061251"/>
                     <atom elementType="Cu"
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                           x3="-0.00029"
                           xFract="-0.00003436"
                           y3="6.34379"
                           yFract="0.75163389"
                           z3="4.2132"
                           zFract="0.18961296"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           xFract="0.75147275"
                           y3="4.10873"
                           yFract="0.48681635"
                           z3="8.39452"
                           zFract="0.37779118"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49021682"
                           y3="6.33975"
                           yFract="0.75115521"
                           z3="8.42862"
                           zFract="0.37932583"/>
                     <atom elementType="Zn"
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                           xFract="0.24754028"
                           y3="0.03273"
                           yFract="0.00387796"
                           z3="8.49433"
                           zFract="0.38228308"/>
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                           xFract="0.49859834"
                           y3="0.01441"
                           yFract="0.00170735"
                           z3="6.32772"
                           zFract="0.28477588"/>
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                           x3="0.01274"
                           xFract="0.00150948"
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                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a55" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
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                     <bond atomRefs2="a39 a67" order="S"/>
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                     <bond atomRefs2="a39 a50" order="S"/>
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                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
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                     <bond atomRefs2="a41 a65" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.19">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="6.38241"
                           xFract="0.75620972"
                           y3="6.31106"
                           yFract="0.74775592"
                           z3="9.7976"
                           zFract="0.44093609"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.33466"
                           xFract="0.75055213"
                           y3="4.21097"
                           yFract="0.49893009"
                           z3="4.18832"
                           zFract="0.18849325"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.01544"
                           xFract="0.00182938"
                           y3="2.03929"
                           yFract="0.24162204"
                           z3="8.42159"
                           zFract="0.37900945"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.21416"
                           xFract="0.49930806"
                           y3="2.09277"
                           yFract="0.24795853"
                           z3="8.48246"
                           zFract="0.38174887"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.10741"
                           xFract="0.24969313"
                           y3="2.1055"
                           yFract="0.24946682"
                           z3="6.35332"
                           zFract="0.28592799"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.32627"
                           xFract="0.74955806"
                           y3="0.01103"
                           yFract="0.00130687"
                           z3="4.17992"
                           zFract="0.18811521"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.00846"
                           xFract="-0.00100237"
                           y3="4.22606"
                           yFract="0.50071801"
                           z3="6.36109"
                           zFract="0.28627768"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.06525"
                           xFract="0.00773104"
                           y3="6.37766"
                           yFract="0.75564692"
                           z3="8.43225"
                           zFract="0.3794892"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.33948"
                           xFract="0.75112322"
                           y3="2.10279"
                           yFract="0.24914573"
                           z3="6.34023"
                           zFract="0.28533888"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.35186"
                           xFract="0.75259005"
                           y3="0.05797"
                           yFract="0.00686848"
                           z3="8.36934"
                           zFract="0.37665797"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.07474"
                           xFract="0.24582227"
                           y3="6.33371"
                           yFract="0.75043957"
                           z3="6.30011"
                           zFract="0.2835333"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.07743"
                           xFract="0.246141"
                           y3="4.19255"
                           yFract="0.49674763"
                           z3="8.42226"
                           zFract="0.3790396"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3475"
                           xFract="0.75207346"
                           y3="6.33901"
                           yFract="0.75106754"
                           z3="6.16364"
                           zFract="0.27739154"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.09317"
                           xFract="0.24800592"
                           y3="-0.00257"
                           yFract="-0.0003045"
                           z3="4.21112"
                           zFract="0.18951935"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.21547"
                           xFract="0.49946327"
                           y3="6.33683"
                           yFract="0.75080924"
                           z3="4.16207"
                           zFract="0.18731188"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.02965"
                           xFract="0.00351303"
                           y3="-0.01029"
                           yFract="-0.00121919"
                           z3="6.35931"
                           zFract="0.28619757"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.10129"
                           xFract="0.24896801"
                           y3="4.2211"
                           yFract="0.50013033"
                           z3="4.2146"
                           zFract="0.18967597"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21761"
                           xFract="0.49971682"
                           y3="2.10246"
                           yFract="0.24910664"
                           z3="4.23742"
                           zFract="0.19070297"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="-0.00056"
                           xFract="-0.00006635"
                           y3="6.34354"
                           yFract="0.75160427"
                           z3="4.21397"
                           zFract="0.18964761"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.34331"
                           xFract="0.75157701"
                           y3="4.10822"
                           yFract="0.48675592"
                           z3="8.39557"
                           zFract="0.37783843"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.13617"
                           xFract="0.49006754"
                           y3="6.33799"
                           yFract="0.75094668"
                           z3="8.42928"
                           zFract="0.37935554"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.08917"
                           xFract="0.24753199"
                           y3="0.02671"
                           yFract="0.00316469"
                           z3="8.49843"
                           zFract="0.3824676"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.20792"
                           xFract="0.49856872"
                           y3="0.01694"
                           yFract="0.00200711"
                           z3="6.32704"
                           zFract="0.28474527"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.01267"
                           xFract="0.00150118"
                           y3="2.09413"
                           yFract="0.24811967"
                           z3="4.22944"
                           zFract="0.19034383"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.22042"
                           xFract="0.50004976"
                           y3="4.21336"
                           yFract="0.49921327"
                           z3="6.30671"
                           zFract="0.28383033"/>
                     <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="0.01878"
                           xFract="0.00222512"
                           y3="2.25815"
                           yFract="0.26755332"
                           z3="6.40952"
                           zFract="0.28845725"/>
                     <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="2.10025"
                           xFract="0.24884479"
                           y3="-0.01339"
                           yFract="-0.00158649"
                           z3="6.31817"
                           zFract="0.28434608"/>
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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="-0.0187263"
                           y3="0.0197"
                           yFract="0.00233412"
                           z3="4.16559"
                           zFract="0.1874703"/>
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                           xFract="-0.0009846"
                           y3="0.00424"
                           yFract="0.00050237"
                           z3="8.65869"
                           zFract="0.38968002"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24772986"
                           y3="2.09969"
                           yFract="0.24877844"
                           z3="4.28369"
                           zFract="0.19278533"/>
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                           xFract="0.25105332"
                           y3="2.13232"
                           yFract="0.25264455"
                           z3="8.49638"
                           zFract="0.38237534"/>
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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="0.49830213"
                           y3="2.13088"
                           yFract="0.25247393"
                           z3="6.42506"
                           zFract="0.28915662"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75271919"
                           y3="0.05819"
                           yFract="0.00689455"
                           z3="6.30425"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.51775118"
                           y3="0.02765"
                           yFract="0.00327607"
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                           zFract="0.18872457"/>
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                           xFract="0.50149408"
                           y3="-0.02498"
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                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a81" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a55" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.21">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.38494"
                           xFract="0.75650948"
                           y3="6.31078"
                           yFract="0.74772275"
                           z3="9.83114"
                           zFract="0.44244554"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.33404"
                           xFract="0.75047867"
                           y3="4.20902"
                           yFract="0.49869905"
                           z3="4.18899"
                           zFract="0.1885234"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00935"
                           xFract="0.00110782"
                           y3="2.03781"
                           yFract="0.24144668"
                           z3="8.42752"
                           zFract="0.37927633"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.21811"
                           xFract="0.49977607"
                           y3="2.09375"
                           yFract="0.24807464"
                           z3="8.48574"
                           zFract="0.38189649"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1075"
                           xFract="0.24970379"
                           y3="2.10489"
                           yFract="0.24939455"
                           z3="6.35819"
                           zFract="0.28614716"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.32607"
                           xFract="0.74953436"
                           y3="0.01303"
                           yFract="0.00154384"
                           z3="4.18073"
                           zFract="0.18815167"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.00954"
                           xFract="-0.00113033"
                           y3="4.22806"
                           yFract="0.50095498"
                           z3="6.36138"
                           zFract="0.28629073"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.06879"
                           xFract="0.00815047"
                           y3="6.37965"
                           yFract="0.7558827"
                           z3="8.4397"
                           zFract="0.37982448"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.33968"
                           xFract="0.75114692"
                           y3="2.09985"
                           yFract="0.24879739"
                           z3="6.34537"
                           zFract="0.28557021"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.35415"
                           xFract="0.75286137"
                           y3="0.06273"
                           yFract="0.00743246"
                           z3="8.37426"
                           zFract="0.37687939"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.07451"
                           xFract="0.24579502"
                           y3="6.33271"
                           yFract="0.75032109"
                           z3="6.3036"
                           zFract="0.28369037"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.07611"
                           xFract="0.2459846"
                           y3="4.19733"
                           yFract="0.49731398"
                           z3="8.42346"
                           zFract="0.37909361"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.34524"
                           xFract="0.75180569"
                           y3="6.3389"
                           yFract="0.7510545"
                           z3="6.16296"
                           zFract="0.27736094"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.09255"
                           xFract="0.24793246"
                           y3="-0.00311"
                           yFract="-0.00036848"
                           z3="4.21287"
                           zFract="0.18959811"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.21517"
                           xFract="0.49942773"
                           y3="6.33614"
                           yFract="0.75072749"
                           z3="4.16282"
                           zFract="0.18734563"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.03021"
                           xFract="0.00357938"
                           y3="-0.00904"
                           yFract="-0.00107109"
                           z3="6.35999"
                           zFract="0.28622817"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.10074"
                           xFract="0.24890284"
                           y3="4.22124"
                           yFract="0.50014692"
                           z3="4.2146"
                           zFract="0.18967597"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21821"
                           xFract="0.49978791"
                           y3="2.10364"
                           yFract="0.24924645"
                           z3="4.24022"
                           zFract="0.19082898"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="-0.0009"
                           xFract="-0.00010664"
                           y3="6.34321"
                           yFract="0.75156517"
                           z3="4.2153"
                           zFract="0.18970747"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.34462"
                           xFract="0.75173223"
                           y3="4.10808"
                           yFract="0.48673934"
                           z3="8.39756"
                           zFract="0.37792799"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.13582"
                           xFract="0.49002607"
                           y3="6.33569"
                           yFract="0.75067417"
                           z3="8.43012"
                           zFract="0.37939334"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.08906"
                           xFract="0.24751896"
                           y3="0.02004"
                           yFract="0.00237441"
                           z3="8.50353"
                           zFract="0.38269712"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.20771"
                           xFract="0.49854384"
                           y3="0.02022"
                           yFract="0.00239573"
                           z3="6.32615"
                           zFract="0.28470522"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.01263"
                           xFract="0.00149645"
                           y3="2.09494"
                           yFract="0.24821564"
                           z3="4.23184"
                           zFract="0.19045185"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.22071"
                           xFract="0.50008412"
                           y3="4.2117"
                           yFract="0.49901659"
                           z3="6.30683"
                           zFract="0.28383573"/>
                     <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="0.02347"
                           xFract="0.00278081"
                           y3="2.25646"
                           yFract="0.26735308"
                           z3="6.40942"
                           zFract="0.28845275"/>
                     <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="2.09457"
                           xFract="0.2481718"
                           y3="-0.01553"
                           yFract="-0.00184005"
                           z3="6.31612"
                           zFract="0.28425383"/>
                     <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="-0.15795"
                           xFract="-0.01871445"
                           y3="0.01903"
                           yFract="0.00225474"
                           z3="4.16358"
                           zFract="0.18737984"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.00875"
                           xFract="-0.00103673"
                           y3="0.0022"
                           yFract="0.00026066"
                           z3="8.66936"
                           zFract="0.39016022"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24780687"
                           y3="2.09854"
                           yFract="0.24864218"
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                           yFract="0.25218128"
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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.22">
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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="0.75695735"
                           y3="6.31037"
                           yFract="0.74767417"
                           z3="9.88145"
                           zFract="0.44470972"/>
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                           xFract="0.75036848"
                           y3="4.20609"
                           yFract="0.4983519"
                           z3="4.1900"
                           zFract="0.18856886"/>
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                           x3="0.00022"
                           xFract="0.00002607"
                           y3="2.03558"
                           yFract="0.24118246"
                           z3="8.43641"
                           zFract="0.37967642"/>
                     <atom elementType="Ni"
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                           x3="4.22403"
                           xFract="0.50047749"
                           y3="2.09523"
                           yFract="0.24825"
                           z3="8.49067"
                           zFract="0.38211836"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.24972038"
                           y3="2.10398"
                           yFract="0.24928673"
                           z3="6.36549"
                           zFract="0.2864757"/>
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                           x3="6.32577"
                           xFract="0.74949882"
                           y3="0.01602"
                           yFract="0.0018981"
                           z3="4.18193"
                           zFract="0.18820567"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.01116"
                           xFract="-0.00132227"
                           y3="4.23107"
                           yFract="0.50131161"
                           z3="6.36181"
                           zFract="0.28631008"/>
                     <atom elementType="Ni"
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                           x3="0.0741"
                           xFract="0.00877962"
                           y3="6.38265"
                           yFract="0.75623815"
                           z3="8.45087"
                           zFract="0.38032718"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.33999"
                           xFract="0.75118365"
                           y3="2.09545"
                           yFract="0.24827607"
                           z3="6.35308"
                           zFract="0.28591719"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.35758"
                           xFract="0.75326777"
                           y3="0.06987"
                           yFract="0.00827844"
                           z3="8.38165"
                           zFract="0.37721197"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.07418"
                           xFract="0.24575592"
                           y3="6.3312"
                           yFract="0.75014218"
                           z3="6.30884"
                           zFract="0.28392619"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.24575237"
                           y3="4.20448"
                           yFract="0.49816114"
                           z3="8.42526"
                           zFract="0.37917462"/>
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                           x3="6.34185"
                           xFract="0.75140403"
                           y3="6.33874"
                           yFract="0.75103555"
                           z3="6.16194"
                           zFract="0.27731503"/>
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                           x3="2.09162"
                           xFract="0.24782227"
                           y3="-0.00392"
                           yFract="-0.00046445"
                           z3="4.21549"
                           zFract="0.18971602"/>
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                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49937559"
                           y3="6.3351"
                           yFract="0.75060427"
                           z3="4.16396"
                           zFract="0.18739694"/>
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                           id="a26"
                           x3="0.03106"
                           xFract="0.00368009"
                           y3="-0.00716"
                           yFract="-0.00084834"
                           z3="6.3610"
                           zFract="0.28627363"/>
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                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.0999"
                           xFract="0.24880332"
                           y3="4.22146"
                           yFract="0.50017299"
                           z3="4.21461"
                           zFract="0.18967642"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a30"
                           x3="4.21912"
                           xFract="0.49989573"
                           y3="2.10541"
                           yFract="0.24945616"
                           z3="4.24443"
                           zFract="0.19101845"/>
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                           id="a31"
                           x3="-0.00142"
                           xFract="-0.00016825"
                           y3="6.3427"
                           yFract="0.75150474"
                           z3="4.2173"
                           zFract="0.18979748"/>
                     <atom elementType="Zn"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a33"
                           x3="6.3466"
                           xFract="0.75196682"
                           y3="4.10789"
                           yFract="0.48671682"
                           z3="8.40053"
                           zFract="0.37806166"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.13531"
                           xFract="0.48996564"
                           y3="6.33222"
                           yFract="0.75026303"
                           z3="8.43137"
                           zFract="0.37944959"/>
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                           x3="2.08888"
                           xFract="0.24749763"
                           y3="0.01003"
                           yFract="0.00118839"
                           z3="8.51119"
                           zFract="0.38304185"/>
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                           x3="4.2074"
                           xFract="0.49850711"
                           y3="0.02514"
                           yFract="0.00297867"
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                           zFract="0.28464536"/>
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                           xFract="0.00148934"
                           y3="2.09615"
                           yFract="0.248359"
                           z3="4.23543"
                           zFract="0.19061341"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.22115"
                           xFract="0.50013626"
                           y3="4.2092"
                           yFract="0.49872038"
                           z3="6.30699"
                           zFract="0.28384293"/>
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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="0.03052"
                           xFract="0.00361611"
                           y3="2.25392"
                           yFract="0.26705213"
                           z3="6.40926"
                           zFract="0.28844554"/>
                     <atom elementType="O"
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                           x3="2.1100"
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                     <bond atomRefs2="a25 a72" order="S"/>
                     <bond atomRefs2="a25 a70" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a27 a72" order="S"/>
                     <bond atomRefs2="a27 a76" order="S"/>
                     <bond atomRefs2="a27 a79" order="S"/>
                     <bond atomRefs2="a27 a69" order="S"/>
                     <bond atomRefs2="a28 a64" order="S"/>
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                     <bond atomRefs2="a28 a70" order="S"/>
                     <bond atomRefs2="a28 a50" order="S"/>
                     <bond atomRefs2="a29 a69" order="S"/>
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                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
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                     <bond atomRefs2="a30 a60" order="S"/>
                     <bond atomRefs2="a30 a57" order="S"/>
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                     <bond atomRefs2="a31 a63" order="S"/>
                     <bond atomRefs2="a31 a67" order="S"/>
                     <bond atomRefs2="a31 a70" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
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                     <bond atomRefs2="a33 a75" order="S"/>
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                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a34 a79" order="S"/>
                     <bond atomRefs2="a34 a74" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a81" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a55" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.24">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.38649"
                           xFract="0.75669313"
                           y3="6.31094"
                           yFract="0.74774171"
                           z3="9.85256"
                           zFract="0.44340954"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.33392"
                           xFract="0.75046445"
                           y3="4.2077"
                           yFract="0.49854265"
                           z3="4.18999"
                           zFract="0.18856841"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00655"
                           xFract="0.00077607"
                           y3="2.03704"
                           yFract="0.24135545"
                           z3="8.43137"
                           zFract="0.37944959"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.21971"
                           xFract="0.49996564"
                           y3="2.09437"
                           yFract="0.2481481"
                           z3="8.48786"
                           zFract="0.3819919"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.10744"
                           xFract="0.24969668"
                           y3="2.10453"
                           yFract="0.2493519"
                           z3="6.36161"
                           zFract="0.28630108"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.32611"
                           xFract="0.7495391"
                           y3="0.01432"
                           yFract="0.00169668"
                           z3="4.18201"
                           zFract="0.18820927"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.01035"
                           xFract="-0.0012263"
                           y3="4.22896"
                           yFract="0.50106161"
                           z3="6.36143"
                           zFract="0.28629298"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.07025"
                           xFract="0.00832346"
                           y3="6.38085"
                           yFract="0.75602488"
                           z3="8.44475"
                           zFract="0.38005176"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.33987"
                           xFract="0.75116943"
                           y3="2.09806"
                           yFract="0.24858531"
                           z3="6.34749"
                           zFract="0.28566562"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.35551"
                           xFract="0.75302251"
                           y3="0.06425"
                           yFract="0.00761256"
                           z3="8.37826"
                           zFract="0.37705941"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.07434"
                           xFract="0.24577488"
                           y3="6.33223"
                           yFract="0.75026422"
                           z3="6.30503"
                           zFract="0.28375473"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.07506"
                           xFract="0.24586019"
                           y3="4.19961"
                           yFract="0.49758412"
                           z3="8.42386"
                           zFract="0.37911161"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.34381"
                           xFract="0.75163626"
                           y3="6.33878"
                           yFract="0.75104028"
                           z3="6.16388"
                           zFract="0.27740234"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.09208"
                           xFract="0.24787678"
                           y3="-0.00352"
                           yFract="-0.00041706"
                           z3="4.21392"
                           zFract="0.18964536"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.21481"
                           xFract="0.49938507"
                           y3="6.33575"
                           yFract="0.75068128"
                           z3="4.16373"
                           zFract="0.18738659"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.03034"
                           xFract="0.00359479"
                           y3="-0.00813"
                           yFract="-0.00096327"
                           z3="6.36044"
                           zFract="0.28624842"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1004"
                           xFract="0.24886256"
                           y3="4.22135"
                           yFract="0.50015995"
                           z3="4.21454"
                           zFract="0.18967327"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21854"
                           xFract="0.49982701"
                           y3="2.10445"
                           yFract="0.24934242"
                           z3="4.24208"
                           zFract="0.19091269"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="-0.00115"
                           xFract="-0.00013626"
                           y3="6.34303"
                           yFract="0.75154384"
                           z3="4.21631"
                           zFract="0.18975293"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.34551"
                           xFract="0.75183768"
                           y3="4.10866"
                           yFract="0.48680806"
                           z3="8.39928"
                           zFract="0.3780054"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.13678"
                           xFract="0.49013981"
                           y3="6.33427"
                           yFract="0.75050592"
                           z3="8.43077"
                           zFract="0.37942259"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.08899"
                           xFract="0.24751066"
                           y3="0.01671"
                           yFract="0.00197986"
                           z3="8.50665"
                           zFract="0.38283753"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.20763"
                           xFract="0.49853436"
                           y3="0.02216"
                           yFract="0.00262559"
                           z3="6.32569"
                           zFract="0.28468452"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.01271"
                           xFract="0.00150592"
                           y3="2.09541"
                           yFract="0.24827133"
                           z3="4.23345"
                           zFract="0.1905243"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.22088"
                           xFract="0.50010427"
                           y3="4.21072"
                           yFract="0.49890047"
                           z3="6.30686"
                           zFract="0.28383708"/>
                     <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="0.02646"
                           xFract="0.00313507"
                           y3="2.25511"
                           yFract="0.26719313"
                           z3="6.40984"
                           zFract="0.28847165"/>
                     <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="2.09033"
                           xFract="0.24766943"
                           y3="-0.01682"
                           yFract="-0.00199289"
                           z3="6.31531"
                           zFract="0.28421737"/>
                     <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="-0.15733"
                           xFract="-0.018641"
                           y3="0.01853"
                           yFract="0.0021955"
                           z3="4.16193"
                           zFract="0.18730558"/>
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                           id="a48"
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                           xFract="-0.0010391"
                           y3="0.00086"
                           yFract="0.0001019"
                           z3="8.67712"
                           zFract="0.39050945"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24787796"
                           y3="2.09777"
                           yFract="0.24855095"
                           z3="4.27874"
                           zFract="0.19256256"/>
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                           xFract="0.25136137"
                           y3="2.13773"
                           yFract="0.25328555"
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                           zFract="0.38258371"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.2007"
                           xFract="0.49771327"
                           y3="2.12644"
                           yFract="0.25194787"
                           z3="6.42988"
                           zFract="0.28937354"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75413863"
                           y3="0.05487"
                           yFract="0.00650118"
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                           zFract="0.28464401"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.51727962"
                           y3="0.03339"
                           yFract="0.00395616"
                           z3="4.19935"
                           zFract="0.18898965"/>
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                           xFract="0.5016019"
                           y3="-0.03283"
                           yFract="-0.00388981"
                           z3="8.5268"
                           zFract="0.38374437"/>
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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="6.34812"
                           xFract="0.75214692"
                           y3="2.10872"
                           yFract="0.24984834"
                           z3="4.35236"
                           zFract="0.19587579"/>
                     <atom elementType="O"
                           id="a61"
                           x3="6.3254"
                           xFract="0.74945498"
                           y3="2.05976"
                           yFract="0.24404739"
                           z3="8.3890"
                           zFract="0.37754275"/>
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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="-0.07843"
                           xFract="-0.00929265"
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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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                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.26">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="6.38862"
                           xFract="0.7569455"
                           y3="6.31367"
                           yFract="0.74806517"
                           z3="9.88754"
                           zFract="0.4449838"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.33573"
                           xFract="0.75067891"
                           y3="4.20504"
                           yFract="0.49822749"
                           z3="4.19583"
                           zFract="0.18883123"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00998"
                           xFract="0.00118246"
                           y3="2.03709"
                           yFract="0.24136137"
                           z3="8.43815"
                           zFract="0.37975473"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.21551"
                           xFract="0.49946801"
                           y3="2.09527"
                           yFract="0.24825474"
                           z3="8.4915"
                           zFract="0.38215572"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.10643"
                           xFract="0.24957701"
                           y3="2.10412"
                           yFract="0.24930332"
                           z3="6.36957"
                           zFract="0.28665932"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3274"
                           xFract="0.74969194"
                           y3="0.01654"
                           yFract="0.00195972"
                           z3="4.18977"
                           zFract="0.18855851"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.01256"
                           xFract="-0.00148815"
                           y3="4.22764"
                           yFract="0.50090521"
                           z3="6.36053"
                           zFract="0.28625248"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.06676"
                           xFract="0.00790995"
                           y3="6.38223"
                           yFract="0.75618839"
                           z3="8.45521"
                           zFract="0.3805225"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.34063"
                           xFract="0.75125948"
                           y3="2.09577"
                           yFract="0.24831398"
                           z3="6.34237"
                           zFract="0.28543519"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3570"
                           xFract="0.75319905"
                           y3="0.05557"
                           yFract="0.00658412"
                           z3="8.39103"
                           zFract="0.37763411"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.07385"
                           xFract="0.24571682"
                           y3="6.3327"
                           yFract="0.75031991"
                           z3="6.30146"
                           zFract="0.28359406"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.07175"
                           xFract="0.24546801"
                           y3="4.19775"
                           yFract="0.49736374"
                           z3="8.42179"
                           zFract="0.37901845"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.34156"
                           xFract="0.75136967"
                           y3="6.33818"
                           yFract="0.75096919"
                           z3="6.17529"
                           zFract="0.27791584"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.09077"
                           xFract="0.24772156"
                           y3="-0.0047"
                           yFract="-0.00055687"
                           z3="4.21516"
                           zFract="0.18970117"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.21293"
                           xFract="0.49916232"
                           y3="6.33547"
                           yFract="0.7506481"
                           z3="4.16829"
                           zFract="0.18759181"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.02883"
                           xFract="0.00341588"
                           y3="-0.0058"
                           yFract="-0.0006872"
                           z3="6.36131"
                           zFract="0.28628758"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.09997"
                           xFract="0.24881161"
                           y3="4.22167"
                           yFract="0.50019787"
                           z3="4.21393"
                           zFract="0.18964581"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21862"
                           xFract="0.49983649"
                           y3="2.10612"
                           yFract="0.24954028"
                           z3="4.24558"
                           zFract="0.19107021"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="-0.00175"
                           xFract="-0.00020735"
                           y3="6.34304"
                           yFract="0.75154502"
                           z3="4.21913"
                           zFract="0.18987984"/>
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                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.34724"
                           xFract="0.75204265"
                           y3="4.11451"
                           yFract="0.48750118"
                           z3="8.40548"
                           zFract="0.37828443"/>
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                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a36"
                           x3="4.1470"
                           xFract="0.49135071"
                           y3="6.33242"
                           yFract="0.75028673"
                           z3="8.43273"
                           zFract="0.3795108"/>
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                           id="a37"
                           x3="2.08893"
                           xFract="0.24750355"
                           y3="0.01812"
                           yFract="0.00214692"
                           z3="8.51066"
                           zFract="0.383018"/>
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                           x3="4.20789"
                           xFract="0.49856517"
                           y3="0.02416"
                           yFract="0.00286256"
                           z3="6.32574"
                           zFract="0.28468677"/>
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                           x3="0.01367"
                           xFract="0.00161967"
                           y3="2.09587"
                           yFract="0.24832583"
                           z3="4.23668"
                           zFract="0.19066967"/>
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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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                           id="a41"
                           x3="4.22101"
                           xFract="0.50011967"
                           y3="4.20978"
                           yFract="0.4987891"
                           z3="6.30661"
                           zFract="0.28382583"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00370379"
                           y3="2.25096"
                           yFract="0.26670142"
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                           zFract="0.28866787"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.28432133"/>
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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>
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               </molecule>
               <molecule id="calculation.position.27">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="6.39147"
                           xFract="0.75728318"
                           y3="6.3173"
                           yFract="0.74849526"
                           z3="9.9342"
                           zFract="0.44708371"/>
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                           x3="6.33814"
                           xFract="0.75096445"
                           y3="4.2015"
                           yFract="0.49780806"
                           z3="4.20362"
                           zFract="0.18918182"/>
                     <atom elementType="Ni"
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                           x3="0.01455"
                           xFract="0.00172393"
                           y3="2.03716"
                           yFract="0.24136967"
                           z3="8.44719"
                           zFract="0.38016157"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.20992"
                           xFract="0.49880569"
                           y3="2.09648"
                           yFract="0.2483981"
                           z3="8.49635"
                           zFract="0.38237399"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="2.10509"
                           xFract="0.24941825"
                           y3="2.10358"
                           yFract="0.24923934"
                           z3="6.38017"
                           zFract="0.28713636"/>
                     <atom elementType="Ni"
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                           x3="6.32911"
                           xFract="0.74989455"
                           y3="0.0195"
                           yFract="0.00231043"
                           z3="4.20012"
                           zFract="0.1890243"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.01551"
                           xFract="-0.00183768"
                           y3="4.22588"
                           yFract="0.50069668"
                           z3="6.35932"
                           zFract="0.28619802"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.06211"
                           xFract="0.007359"
                           y3="6.38406"
                           yFract="0.75640521"
                           z3="8.46915"
                           zFract="0.38114986"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.34163"
                           xFract="0.75137796"
                           y3="2.09271"
                           yFract="0.24795142"
                           z3="6.33554"
                           zFract="0.28512781"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.35899"
                           xFract="0.75343483"
                           y3="0.04399"
                           yFract="0.00521209"
                           z3="8.40805"
                           zFract="0.37840009"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.07319"
                           xFract="0.24563863"
                           y3="6.33332"
                           yFract="0.75039336"
                           z3="6.2967"
                           zFract="0.28337984"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.06733"
                           xFract="0.24494431"
                           y3="4.19527"
                           yFract="0.49706991"
                           z3="8.41904"
                           zFract="0.37889469"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.33857"
                           xFract="0.7510154"
                           y3="6.33739"
                           yFract="0.75087559"
                           z3="6.19052"
                           zFract="0.27860126"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.08903"
                           xFract="0.2475154"
                           y3="-0.00628"
                           yFract="-0.00074408"
                           z3="4.21682"
                           zFract="0.18977588"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.21042"
                           xFract="0.49886493"
                           y3="6.33511"
                           yFract="0.75060545"
                           z3="4.17439"
                           zFract="0.18786634"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.02681"
                           xFract="0.00317654"
                           y3="-0.00269"
                           yFract="-0.00031872"
                           z3="6.36247"
                           zFract="0.28633978"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.0994"
                           xFract="0.24874408"
                           y3="4.22209"
                           yFract="0.50024763"
                           z3="4.21312"
                           zFract="0.18960936"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21874"
                           xFract="0.49985071"
                           y3="2.10835"
                           yFract="0.2498045"
                           z3="4.25024"
                           zFract="0.19127993"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="-0.00255"
                           xFract="-0.00030213"
                           y3="6.34305"
                           yFract="0.75154621"
                           z3="4.22288"
                           zFract="0.1900486"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.34955"
                           xFract="0.75231635"
                           y3="4.1223"
                           yFract="0.48842417"
                           z3="8.41374"
                           zFract="0.37865617"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.16062"
                           xFract="0.49296445"
                           y3="6.32995"
                           yFract="0.74999408"
                           z3="8.43534"
                           zFract="0.37962826"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.08886"
                           xFract="0.24749526"
                           y3="0.01999"
                           yFract="0.00236848"
                           z3="8.51601"
                           zFract="0.38325878"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.20823"
                           xFract="0.49860545"
                           y3="0.02683"
                           yFract="0.00317891"
                           z3="6.32581"
                           zFract="0.28468992"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.01496"
                           xFract="0.00177251"
                           y3="2.09649"
                           yFract="0.24839929"
                           z3="4.24099"
                           zFract="0.19086364"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.22118"
                           xFract="0.50013981"
                           y3="4.20851"
                           yFract="0.49863863"
                           z3="6.30628"
                           zFract="0.28381098"/>
                     <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="0.03765"
                           xFract="0.0044609"
                           y3="2.24541"
                           yFract="0.26604384"
                           z3="6.42001"
                           zFract="0.28892934"/>
                     <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="2.06356"
                           xFract="0.24449763"
                           y3="-0.02055"
                           yFract="-0.00243483"
                           z3="6.32071"
                           zFract="0.2844604"/>
                     <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="-0.01723934"
                           y3="0.01546"
                           yFract="0.00183175"
                           z3="4.14937"
                           zFract="0.18674032"/>
                     <atom elementType="O"
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                           xFract="-0.00052133"
                           y3="-0.00495"
                           yFract="-0.00058649"
                           z3="8.72313"
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                     <bond atomRefs2="a24 a74" order="S"/>
                     <bond atomRefs2="a25 a73" order="S"/>
                     <bond atomRefs2="a25 a77" order="S"/>
                     <bond atomRefs2="a25 a80" order="S"/>
                     <bond atomRefs2="a25 a72" order="S"/>
                     <bond atomRefs2="a25 a70" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a27 a72" order="S"/>
                     <bond atomRefs2="a27 a76" order="S"/>
                     <bond atomRefs2="a27 a79" order="S"/>
                     <bond atomRefs2="a27 a69" order="S"/>
                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a28 a65" order="S"/>
                     <bond atomRefs2="a28 a70" order="S"/>
                     <bond atomRefs2="a28 a50" order="S"/>
                     <bond atomRefs2="a29 a69" order="S"/>
                     <bond atomRefs2="a29 a64" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a29 a76" order="S"/>
                     <bond atomRefs2="a30 a60" order="S"/>
                     <bond atomRefs2="a30 a57" order="S"/>
                     <bond atomRefs2="a30 a52" order="S"/>
                     <bond atomRefs2="a30 a77" order="S"/>
                     <bond atomRefs2="a30 a50" order="S"/>
                     <bond atomRefs2="a31 a63" order="S"/>
                     <bond atomRefs2="a31 a67" order="S"/>
                     <bond atomRefs2="a31 a70" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a32 a70" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a34 a79" order="S"/>
                     <bond atomRefs2="a34 a74" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a81" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a55" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a65" 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.29">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.39304"
                           xFract="0.75746919"
                           y3="6.32161"
                           yFract="0.74900592"
                           z3="9.97232"
                           zFract="0.44879928"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.33736"
                           xFract="0.75087204"
                           y3="4.2024"
                           yFract="0.49791469"
                           z3="4.20917"
                           zFract="0.18943159"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.01808"
                           xFract="0.00214218"
                           y3="2.03578"
                           yFract="0.24120616"
                           z3="8.45391"
                           zFract="0.380464"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.20665"
                           xFract="0.49841825"
                           y3="2.09724"
                           yFract="0.24848815"
                           z3="8.49837"
                           zFract="0.3824649"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1047"
                           xFract="0.24937204"
                           y3="2.10349"
                           yFract="0.24922867"
                           z3="6.38364"
                           zFract="0.28729253"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.33044"
                           xFract="0.75005213"
                           y3="0.01765"
                           yFract="0.00209123"
                           z3="4.20754"
                           zFract="0.18935824"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.01687"
                           xFract="-0.00199882"
                           y3="4.22594"
                           yFract="0.50070379"
                           z3="6.36126"
                           zFract="0.28628533"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.05785"
                           xFract="0.00685427"
                           y3="6.38485"
                           yFract="0.75649882"
                           z3="8.4801"
                           zFract="0.38164266"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.34257"
                           xFract="0.75148934"
                           y3="2.09107"
                           yFract="0.24775711"
                           z3="6.34311"
                           zFract="0.2854685"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.36108"
                           xFract="0.75368246"
                           y3="0.03655"
                           yFract="0.00433057"
                           z3="8.42689"
                           zFract="0.37924797"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.07149"
                           xFract="0.2454372"
                           y3="6.33444"
                           yFract="0.75052607"
                           z3="6.29832"
                           zFract="0.28345275"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.06376"
                           xFract="0.24452133"
                           y3="4.19525"
                           yFract="0.49706754"
                           z3="8.41584"
                           zFract="0.37875068"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3388"
                           xFract="0.75104265"
                           y3="6.33546"
                           yFract="0.75064692"
                           z3="6.20842"
                           zFract="0.27940684"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.08744"
                           xFract="0.24732701"
                           y3="-0.00637"
                           yFract="-0.00075474"
                           z3="4.21786"
                           zFract="0.18982268"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.21053"
                           xFract="0.49887796"
                           y3="6.3356"
                           yFract="0.75066351"
                           z3="4.17923"
                           zFract="0.18808416"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.0240"
                           xFract="0.0028436"
                           y3="-0.00067"
                           yFract="-0.00007938"
                           z3="6.3647"
                           zFract="0.28644014"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.0993"
                           xFract="0.24873223"
                           y3="4.22128"
                           yFract="0.50015166"
                           z3="4.2137"
                           zFract="0.18963546"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21753"
                           xFract="0.49970735"
                           y3="2.10947"
                           yFract="0.2499372"
                           z3="4.25236"
                           zFract="0.19137534"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="-0.00484"
                           xFract="-0.00057346"
                           y3="6.34409"
                           yFract="0.75166943"
                           z3="4.2259"
                           zFract="0.19018452"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.35135"
                           xFract="0.75252962"
                           y3="4.12935"
                           yFract="0.48925948"
                           z3="8.42343"
                           zFract="0.37909226"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.16963"
                           xFract="0.49403199"
                           y3="6.32823"
                           yFract="0.74979028"
                           z3="8.43973"
                           zFract="0.37982583"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.08802"
                           xFract="0.24739573"
                           y3="0.02089"
                           yFract="0.00247512"
                           z3="8.51855"
                           zFract="0.38337309"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.20809"
                           xFract="0.49858886"
                           y3="0.02674"
                           yFract="0.00316825"
                           z3="6.32809"
                           zFract="0.28479253"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.01873"
                           xFract="0.00221919"
                           y3="2.09563"
                           yFract="0.24829739"
                           z3="4.24292"
                           zFract="0.1909505"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.2203"
                           xFract="0.50003555"
                           y3="4.20777"
                           yFract="0.49855095"
                           z3="6.30725"
                           zFract="0.28385464"/>
                     <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="0.04122"
                           xFract="0.00488389"
                           y3="2.23975"
                           yFract="0.26537322"
                           z3="6.42747"
                           zFract="0.28926508"/>
                     <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="2.04886"
                           xFract="0.24275592"
                           y3="-0.01963"
                           yFract="-0.00232583"
                           z3="6.32682"
                           zFract="0.28473537"/>
                     <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="-0.13854"
                           xFract="-0.01641469"
                           y3="0.01491"
                           yFract="0.00176659"
                           z3="4.14409"
                           zFract="0.1865027"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="-0.00009242"
                           y3="-0.00487"
                           yFract="-0.00057701"
                           z3="8.74968"
                           zFract="0.39377498"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24871801"
                           y3="2.09272"
                           yFract="0.24795261"
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                           xFract="0.25168009"
                           y3="2.13964"
                           yFract="0.25351185"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.49692536"
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                           yFract="0.24948697"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.0000"
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                           xFract="0.7500"
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                           yFract="0.2500"
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                           xFract="0.75231991"
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                           yFract="0.24910071"
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                           y3="2.07077"
                           yFract="0.2453519"
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="-0.01079265"
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                           yFract="0.7393981"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
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                           x3="2.07564"
                           xFract="0.24592891"
                           y3="4.24312"
                           yFract="0.50273934"
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                           xFract="0.0000"
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                           xFract="-0.00623815"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.30">
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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="0.75752133"
                           y3="6.32562"
                           yFract="0.74948104"
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                           yFract="0.498359"
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                           y3="2.03367"
                           yFract="0.24095616"
                           z3="8.45787"
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                           xFract="0.49828673"
                           y3="2.09756"
                           yFract="0.24852607"
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                           y3="0.0000"
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                           y3="2.10372"
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                           y3="0.01289"
                           yFract="0.00152725"
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                           zFract="0.1895432"/>
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                           y3="6.3300"
                           yFract="0.7500"
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                           yFract="0.50085664"
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                           y3="6.3848"
                           yFract="0.75649289"
                           z3="8.48708"
                           zFract="0.3819568"/>
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                           xFract="0.75157701"
                           y3="2.09068"
                           yFract="0.2477109"
                           z3="6.35902"
                           zFract="0.28618452"/>
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                           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="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="0.03321"
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                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="6.3357"
                           yFract="0.75067536"
                           z3="6.30395"
                           zFract="0.28370612"/>
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
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                           y3="4.2200"
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                           xFract="0.0000"
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                           yFract="0.0000"
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                           y3="4.19688"
                           yFract="0.49726066"
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                           zFract="0.37861836"/>
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                           y3="6.3331"
                           yFract="0.7503673"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
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                           y3="6.33659"
                           yFract="0.75078081"
                           z3="4.18238"
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                           xFract="0.00250592"
                           y3="0.00027"
                           yFract="0.00003199"
                           z3="6.36725"
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                           xFract="0.5000"
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                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24875948"
                           y3="4.21978"
                           yFract="0.49997393"
                           z3="4.21512"
                           zFract="0.18969937"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.4994846"
                           y3="2.10964"
                           yFract="0.24995735"
                           z3="4.25239"
                           zFract="0.19137669"/>
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                           yFract="0.75185308"
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                           zFract="0.19027363"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
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                           xFract="0.75266232"
                           y3="4.13464"
                           yFract="0.48988626"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
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                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a40 a52" 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.32">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="6.39462"
                           xFract="0.7576564"
                           y3="6.32824"
                           yFract="0.74979147"
                           z3="10.04271"
                           zFract="0.45196715"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.33152"
                           xFract="0.75018009"
                           y3="4.21051"
                           yFract="0.49887559"
                           z3="4.21505"
                           zFract="0.18969622"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.02243"
                           xFract="0.00265758"
                           y3="2.03062"
                           yFract="0.24059479"
                           z3="8.46188"
                           zFract="0.38082268"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.20493"
                           xFract="0.49821445"
                           y3="2.09778"
                           yFract="0.24855213"
                           z3="8.49716"
                           zFract="0.38241044"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.10563"
                           xFract="0.24948223"
                           y3="2.10404"
                           yFract="0.24929384"
                           z3="6.37832"
                           zFract="0.28705311"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.33246"
                           xFract="0.75029147"
                           y3="0.00724"
                           yFract="0.00085782"
                           z3="4.2152"
                           zFract="0.18970297"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.01686"
                           xFract="-0.00199763"
                           y3="4.22839"
                           yFract="0.50099408"
                           z3="6.36979"
                           zFract="0.28666922"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0515"
                           xFract="0.0061019"
                           y3="6.38504"
                           yFract="0.75652133"
                           z3="8.49475"
                           zFract="0.38230198"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.34421"
                           xFract="0.75168365"
                           y3="2.09033"
                           yFract="0.24766943"
                           z3="6.37703"
                           zFract="0.28699505"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.36527"
                           xFract="0.75417891"
                           y3="0.03126"
                           yFract="0.00370379"
                           z3="8.46174"
                           zFract="0.38081638"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.06662"
                           xFract="0.24486019"
                           y3="6.33725"
                           yFract="0.750859"
                           z3="6.31099"
                           zFract="0.28402295"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.05939"
                           xFract="0.24400355"
                           y3="4.19886"
                           yFract="0.49749526"
                           z3="8.41039"
                           zFract="0.3785054"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.34427"
                           xFract="0.75169076"
                           y3="6.33014"
                           yFract="0.75001659"
                           z3="6.24293"
                           zFract="0.28095995"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.08519"
                           xFract="0.24706043"
                           y3="-0.00445"
                           yFract="-0.00052725"
                           z3="4.21883"
                           zFract="0.18986634"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.21514"
                           xFract="0.49942417"
                           y3="6.3380"
                           yFract="0.75094787"
                           z3="4.18487"
                           zFract="0.18833798"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.01786"
                           xFract="0.00211611"
                           y3="0.00108"
                           yFract="0.00012796"
                           z3="6.37053"
                           zFract="0.28670252"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.0998"
                           xFract="0.24879147"
                           y3="4.21827"
                           yFract="0.49979502"
                           z3="4.21702"
                           zFract="0.18978488"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21424"
                           xFract="0.49931754"
                           y3="2.10938"
                           yFract="0.24992654"
                           z3="4.25189"
                           zFract="0.19135419"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="-0.01111"
                           xFract="-0.00131635"
                           y3="6.34744"
                           yFract="0.75206635"
                           z3="4.22979"
                           zFract="0.19035959"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.35374"
                           xFract="0.7528128"
                           y3="4.13977"
                           yFract="0.49049408"
                           z3="8.44207"
                           zFract="0.37993114"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.17658"
                           xFract="0.49485545"
                           y3="6.32669"
                           yFract="0.74960782"
                           z3="8.45055"
                           zFract="0.38031278"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.08499"
                           xFract="0.24703673"
                           y3="0.02071"
                           yFract="0.00245379"
                           z3="8.51863"
                           zFract="0.38337669"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.20724"
                           xFract="0.49848815"
                           y3="0.02209"
                           yFract="0.0026173"
                           z3="6.33581"
                           zFract="0.28513996"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.02776"
                           xFract="0.0032891"
                           y3="2.09199"
                           yFract="0.24786611"
                           z3="4.24252"
                           zFract="0.19093249"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.2173"
                           xFract="0.49968009"
                           y3="4.20716"
                           yFract="0.49847867"
                           z3="6.31124"
                           zFract="0.2840342"/>
                     <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="0.04246"
                           xFract="0.00503081"
                           y3="2.23008"
                           yFract="0.26422749"
                           z3="6.44301"
                           zFract="0.28996445"/>
                     <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="2.02527"
                           xFract="0.2399609"
                           y3="-0.01335"
                           yFract="-0.00158175"
                           z3="6.34229"
                           zFract="0.28543159"/>
                     <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="-0.01501066"
                           y3="0.01558"
                           yFract="0.00184597"
                           z3="4.13848"
                           zFract="0.18625023"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.00666"
                           xFract="0.0007891"
                           y3="0.00074"
                           yFract="0.00008768"
                           z3="8.7958"
                           zFract="0.39585059"/>
                     <atom elementType="O"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="2.09862"
                           xFract="0.24865166"
                           y3="2.0918"
                           yFract="0.2478436"
                           z3="4.28458"
                           zFract="0.19282538"/>
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                           x3="2.1233"
                           xFract="0.25157583"
                           y3="2.1364"
                           yFract="0.25312796"
                           z3="8.52344"
                           zFract="0.38359316"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="4.19349"
                           xFract="0.496859"
                           y3="2.09725"
                           yFract="0.24848934"
                           z3="6.44787"
                           zFract="0.29018317"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="6.44246"
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                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a34 a79" order="S"/>
                     <bond atomRefs2="a34 a74" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a81" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a55" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a65" 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.34">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.39485"
                           xFract="0.75768365"
                           y3="6.32923"
                           yFract="0.74990877"
                           z3="10.05654"
                           zFract="0.45258956"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.33092"
                           xFract="0.750109"
                           y3="4.21159"
                           yFract="0.49900355"
                           z3="4.21591"
                           zFract="0.18973492"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.02314"
                           xFract="0.00274171"
                           y3="2.02925"
                           yFract="0.24043246"
                           z3="8.46328"
                           zFract="0.38088569"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.20483"
                           xFract="0.49820261"
                           y3="2.09778"
                           yFract="0.24855213"
                           z3="8.49676"
                           zFract="0.38239244"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.10586"
                           xFract="0.24950948"
                           y3="2.10416"
                           yFract="0.24930806"
                           z3="6.37723"
                           zFract="0.28700405"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.33307"
                           xFract="0.75036374"
                           y3="0.00567"
                           yFract="0.0006718"
                           z3="4.2161"
                           zFract="0.18974347"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.01693"
                           xFract="-0.00200592"
                           y3="4.22833"
                           yFract="0.50098697"
                           z3="6.37153"
                           zFract="0.28674752"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.05081"
                           xFract="0.00602014"
                           y3="6.38549"
                           yFract="0.75657464"
                           z3="8.49763"
                           zFract="0.38243159"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.34462"
                           xFract="0.75173223"
                           y3="2.09003"
                           yFract="0.24763389"
                           z3="6.38124"
                           zFract="0.28718452"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.36632"
                           xFract="0.75430332"
                           y3="0.03145"
                           yFract="0.0037263"
                           z3="8.46726"
                           zFract="0.38106481"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.06552"
                           xFract="0.24472986"
                           y3="6.33782"
                           yFract="0.75092654"
                           z3="6.31306"
                           zFract="0.28411611"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.05909"
                           xFract="0.24396801"
                           y3="4.19927"
                           yFract="0.49754384"
                           z3="8.41017"
                           zFract="0.3784955"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.34518"
                           xFract="0.75179858"
                           y3="6.32905"
                           yFract="0.74988744"
                           z3="6.24849"
                           zFract="0.28121017"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.08506"
                           xFract="0.24704502"
                           y3="-0.00434"
                           yFract="-0.00051422"
                           z3="4.21912"
                           zFract="0.18987939"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2162"
                           xFract="0.49954976"
                           y3="6.3386"
                           yFract="0.75101896"
                           z3="4.18515"
                           zFract="0.18835059"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.01683"
                           xFract="0.00199408"
                           y3="0.00133"
                           yFract="0.00015758"
                           z3="6.3718"
                           zFract="0.28675968"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.09984"
                           xFract="0.24879621"
                           y3="4.21804"
                           yFract="0.49976777"
                           z3="4.21771"
                           zFract="0.18981593"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21447"
                           xFract="0.49934479"
                           y3="2.10912"
                           yFract="0.24989573"
                           z3="4.25167"
                           zFract="0.19134428"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="-0.01217"
                           xFract="-0.00144194"
                           y3="6.34796"
                           yFract="0.75212796"
                           z3="4.23034"
                           zFract="0.19038434"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.35422"
                           xFract="0.75286967"
                           y3="4.14101"
                           yFract="0.490641"
                           z3="8.44501"
                           zFract="0.38006346"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.17651"
                           xFract="0.49484716"
                           y3="6.32669"
                           yFract="0.74960782"
                           z3="8.45277"
                           zFract="0.38041269"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.08412"
                           xFract="0.24693365"
                           y3="0.02057"
                           yFract="0.0024372"
                           z3="8.51873"
                           zFract="0.38338119"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.20724"
                           xFract="0.49848815"
                           y3="0.02114"
                           yFract="0.00250474"
                           z3="6.33747"
                           zFract="0.28521467"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0281"
                           xFract="0.00332938"
                           y3="2.09148"
                           yFract="0.24780569"
                           z3="4.24242"
                           zFract="0.19092799"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.21696"
                           xFract="0.49963981"
                           y3="4.20694"
                           yFract="0.49845261"
                           z3="6.31219"
                           zFract="0.28407696"/>
                     <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="0.04227"
                           xFract="0.00500829"
                           y3="2.22868"
                           yFract="0.26406161"
                           z3="6.44578"
                           zFract="0.29008911"/>
                     <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="2.02196"
                           xFract="0.23956872"
                           y3="-0.01236"
                           yFract="-0.00146445"
                           z3="6.34515"
                           zFract="0.28556031"/>
                     <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="-0.12507"
                           xFract="-0.01481872"
                           y3="0.01542"
                           yFract="0.00182701"
                           z3="4.13802"
                           zFract="0.18622952"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.00752"
                           xFract="0.000891"
                           y3="0.00188"
                           yFract="0.00022275"
                           z3="8.80387"
                           zFract="0.39621377"/>
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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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                           id="a50"
                           x3="2.09832"
                           xFract="0.24861611"
                           y3="2.09176"
                           yFract="0.24783886"
                           z3="4.28645"
                           zFract="0.19290954"/>
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                           xFract="0.25156043"
                           y3="2.13618"
                           yFract="0.2531019"
                           z3="8.52509"
                           zFract="0.38366742"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49687796"
                           y3="2.09617"
                           yFract="0.24836137"
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                           zFract="0.29022457"/>
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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="0.76372156"
                           y3="0.05499"
                           yFract="0.0065154"
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                           zFract="0.28760081"/>
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                           xFract="0.5000"
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                           yFract="0.0000"
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                           xFract="0.51392654"
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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>
                  </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>
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                  <atomArray>
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                           xFract="0.75765995"
                           y3="6.33014"
                           yFract="0.75001659"
                           z3="10.06294"
                           zFract="0.45287759"/>
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                           x3="6.33152"
                           xFract="0.75018009"
                           y3="4.21142"
                           yFract="0.49898341"
                           z3="4.21629"
                           zFract="0.18975203"/>
                     <atom elementType="Ni"
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                           x3="0.02359"
                           xFract="0.00279502"
                           y3="2.02753"
                           yFract="0.24022867"
                           z3="8.46431"
                           zFract="0.38093204"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.20501"
                           xFract="0.49822393"
                           y3="2.09758"
                           yFract="0.24852844"
                           z3="8.49629"
                           zFract="0.38237129"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="2.10608"
                           xFract="0.24953555"
                           y3="2.10424"
                           yFract="0.24931754"
                           z3="6.37661"
                           zFract="0.28697615"/>
                     <atom elementType="Ni"
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                           x3="6.33399"
                           xFract="0.75047275"
                           y3="0.00541"
                           yFract="0.000641"
                           z3="4.21602"
                           zFract="0.18973987"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.0172"
                           xFract="-0.00203791"
                           y3="4.22723"
                           yFract="0.50085664"
                           z3="6.37296"
                           zFract="0.28681188"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.05117"
                           xFract="0.0060628"
                           y3="6.38665"
                           yFract="0.75671209"
                           z3="8.50027"
                           zFract="0.38255041"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.34514"
                           xFract="0.75179384"
                           y3="2.0894"
                           yFract="0.24755924"
                           z3="6.37976"
                           zFract="0.28711791"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.36761"
                           xFract="0.75445616"
                           y3="0.03356"
                           yFract="0.0039763"
                           z3="8.46961"
                           zFract="0.38117057"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.06437"
                           xFract="0.2445936"
                           y3="6.33834"
                           yFract="0.75098815"
                           z3="6.31377"
                           zFract="0.28414806"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.05976"
                           xFract="0.24404739"
                           y3="4.19896"
                           yFract="0.49750711"
                           z3="8.41148"
                           zFract="0.37855446"/>
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                           id="a22"
                           x3="6.34547"
                           xFract="0.75183294"
                           y3="6.32811"
                           yFract="0.74977607"
                           z3="6.25107"
                           zFract="0.28132628"/>
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                           id="a23"
                           x3="2.08549"
                           xFract="0.24709597"
                           y3="-0.0048"
                           yFract="-0.00056872"
                           z3="4.21959"
                           zFract="0.18990054"/>
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                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a25"
                           x3="4.21723"
                           xFract="0.4996718"
                           y3="6.33927"
                           yFract="0.75109834"
                           z3="4.18407"
                           zFract="0.18830198"/>
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                           id="a26"
                           x3="0.0163"
                           xFract="0.00193128"
                           y3="0.00144"
                           yFract="0.00017062"
                           z3="6.37305"
                           zFract="0.28681593"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.09976"
                           xFract="0.24878673"
                           y3="4.21855"
                           yFract="0.4998282"
                           z3="4.21828"
                           zFract="0.18984158"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21625"
                           xFract="0.49955569"
                           y3="2.10852"
                           yFract="0.24982464"
                           z3="4.25138"
                           zFract="0.19133123"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="-0.01272"
                           xFract="-0.00150711"
                           y3="6.3481"
                           yFract="0.75214455"
                           z3="4.23048"
                           zFract="0.19039064"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           x3="6.35467"
                           xFract="0.75292299"
                           y3="4.14071"
                           yFract="0.49060545"
                           z3="8.44622"
                           zFract="0.38011791"/>
                     <atom elementType="Zn"
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.17421"
                           xFract="0.49457464"
                           y3="6.32717"
                           yFract="0.74966469"
                           z3="8.45474"
                           zFract="0.38050135"/>
                     <atom elementType="Zn"
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                           x3="2.08295"
                           xFract="0.24679502"
                           y3="0.02035"
                           yFract="0.00241114"
                           z3="8.51912"
                           zFract="0.38339874"/>
                     <atom elementType="Zn"
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                           x3="4.20756"
                           xFract="0.49852607"
                           y3="0.02043"
                           yFract="0.00242062"
                           z3="6.3390"
                           zFract="0.28528353"/>
                     <atom elementType="Zn"
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                           x3="0.02577"
                           xFract="0.00305332"
                           y3="2.09148"
                           yFract="0.24780569"
                           z3="4.24245"
                           zFract="0.19092934"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.21719"
                           xFract="0.49966706"
                           y3="4.20656"
                           yFract="0.49840758"
                           z3="6.3132"
                           zFract="0.28412241"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
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                     <bond atomRefs2="a25 a70" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a27 a72" order="S"/>
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                     <bond atomRefs2="a27 a79" order="S"/>
                     <bond atomRefs2="a27 a69" order="S"/>
                     <bond atomRefs2="a28 a64" order="S"/>
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                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
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                     <bond atomRefs2="a30 a60" order="S"/>
                     <bond atomRefs2="a30 a57" order="S"/>
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                     <bond atomRefs2="a30 a50" order="S"/>
                     <bond atomRefs2="a31 a67" order="S"/>
                     <bond atomRefs2="a31 a70" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
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                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a34 a79" order="S"/>
                     <bond atomRefs2="a34 a74" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a55" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.37">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.39342"
                           xFract="0.75751422"
                           y3="6.33566"
                           yFract="0.75067062"
                           z3="10.10134"
                           zFract="0.45460576"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.33509"
                           xFract="0.75060308"
                           y3="4.21036"
                           yFract="0.49885782"
                           z3="4.21855"
                           zFract="0.18985374"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.02625"
                           xFract="0.00311019"
                           y3="2.01717"
                           yFract="0.23900118"
                           z3="8.4705"
                           zFract="0.38121062"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.20608"
                           xFract="0.49835071"
                           y3="2.09641"
                           yFract="0.24838981"
                           z3="8.49351"
                           zFract="0.38224617"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.10738"
                           xFract="0.24968957"
                           y3="2.10474"
                           yFract="0.24937678"
                           z3="6.37293"
                           zFract="0.28681053"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.33951"
                           xFract="0.75112678"
                           y3="0.00382"
                           yFract="0.00045261"
                           z3="4.21556"
                           zFract="0.18971917"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.01882"
                           xFract="-0.00222986"
                           y3="4.22068"
                           yFract="0.50008057"
                           z3="6.38155"
                           zFract="0.28719847"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.05337"
                           xFract="0.00632346"
                           y3="6.3936"
                           yFract="0.75753555"
                           z3="8.51614"
                           zFract="0.38326463"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.34831"
                           xFract="0.75216943"
                           y3="2.08561"
                           yFract="0.24711019"
                           z3="6.37086"
                           zFract="0.28671737"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.37532"
                           xFract="0.75536967"
                           y3="0.04623"
                           yFract="0.00547749"
                           z3="8.4837"
                           zFract="0.38180468"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.0575"
                           xFract="0.24377962"
                           y3="6.34141"
                           yFract="0.7513519"
                           z3="6.3180"
                           zFract="0.28433843"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.0638"
                           xFract="0.24452607"
                           y3="4.1971"
                           yFract="0.49728673"
                           z3="8.41934"
                           zFract="0.37890819"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3472"
                           xFract="0.75203791"
                           y3="6.32243"
                           yFract="0.74910308"
                           z3="6.26657"
                           zFract="0.28202385"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.08807"
                           xFract="0.24740166"
                           y3="-0.00751"
                           yFract="-0.00088981"
                           z3="4.22239"
                           zFract="0.19002655"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.22338"
                           xFract="0.50040047"
                           y3="6.34328"
                           yFract="0.75157346"
                           z3="4.17759"
                           zFract="0.18801035"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.01311"
                           xFract="0.00155332"
                           y3="0.00211"
                           yFract="0.00025"
                           z3="6.38056"
                           zFract="0.28715392"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.09925"
                           xFract="0.2487263"
                           y3="4.22159"
                           yFract="0.50018839"
                           z3="4.2217"
                           zFract="0.1899955"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.22691"
                           xFract="0.50081872"
                           y3="2.10493"
                           yFract="0.24939929"
                           z3="4.2497"
                           zFract="0.19125563"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="-0.01599"
                           xFract="-0.00189455"
                           y3="6.34896"
                           yFract="0.75224645"
                           z3="4.23131"
                           zFract="0.19042799"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.35735"
                           xFract="0.75324052"
                           y3="4.13894"
                           yFract="0.49039573"
                           z3="8.45345"
                           zFract="0.38044329"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.16044"
                           xFract="0.49294313"
                           y3="6.33005"
                           yFract="0.75000592"
                           z3="8.46655"
                           zFract="0.38103285"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.07595"
                           xFract="0.24596564"
                           y3="0.01904"
                           yFract="0.00225592"
                           z3="8.52143"
                           zFract="0.3835027"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.20946"
                           xFract="0.49875118"
                           y3="0.01616"
                           yFract="0.00191469"
                           z3="6.34822"
                           zFract="0.28569847"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.01179"
                           xFract="0.00139692"
                           y3="2.09147"
                           yFract="0.2478045"
                           z3="4.24258"
                           zFract="0.19093519"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.21853"
                           xFract="0.49982583"
                           y3="4.20427"
                           yFract="0.49813626"
                           z3="6.31927"
                           zFract="0.28439559"/>
                     <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="0.03705"
                           xFract="0.00438981"
                           y3="2.22646"
                           yFract="0.26379858"
                           z3="6.45841"
                           zFract="0.29065752"/>
                     <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="2.01792"
                           xFract="0.23909005"
                           y3="-0.01055"
                           yFract="-0.00125"
                           z3="6.35939"
                           zFract="0.28620117"/>
                     <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="-0.12389"
                           xFract="-0.01467891"
                           y3="0.01033"
                           yFract="0.00122393"
                           z3="4.14232"
                           zFract="0.18642304"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.0054"
                           xFract="0.00063981"
                           y3="0.00801"
                           yFract="0.00094905"
                           z3="8.84093"
                           zFract="0.39788164"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24821801"
                           y3="2.09295"
                           yFract="0.24797986"
                           z3="4.29662"
                           zFract="0.19336724"/>
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                           xFract="0.25157227"
                           y3="2.14059"
                           yFract="0.25362441"
                           z3="8.53067"
                           zFract="0.38391854"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.19755"
                           xFract="0.49734005"
                           y3="2.09613"
                           yFract="0.24835664"
                           z3="6.4503"
                           zFract="0.29029253"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.76325118"
                           y3="0.06412"
                           yFract="0.00759716"
                           z3="6.40152"
                           zFract="0.28809721"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.51472393"
                           y3="0.05131"
                           yFract="0.00607938"
                           z3="4.23779"
                           zFract="0.19071962"/>
                     <atom elementType="O"
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                           x3="4.24266"
                           xFract="0.50268483"
                           y3="-0.03231"
                           yFract="-0.0038282"
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                           zFract="0.38316292"/>
                     <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="6.35925"
                           xFract="0.75346564"
                           y3="2.08729"
                           yFract="0.24730924"
                           z3="4.42915"
                           zFract="0.19933168"/>
                     <atom elementType="O"
                           id="a61"
                           x3="6.32813"
                           xFract="0.74977844"
                           y3="2.06716"
                           yFract="0.24492417"
                           z3="8.42628"
                           zFract="0.37922052"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="-0.09774"
                           xFract="-0.01158057"
                           y3="6.25595"
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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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                     <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 a48" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
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                     <bond atomRefs2="a40 a52" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.40">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="6.39132"
                           xFract="0.7572654"
                           y3="6.33999"
                           yFract="0.75118365"
                           z3="10.11256"
                           zFract="0.45511071"/>
                     <atom elementType="Ni"
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                           x3="6.33326"
                           xFract="0.75038626"
                           y3="4.20962"
                           yFract="0.49877014"
                           z3="4.22097"
                           zFract="0.18996265"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.02722"
                           xFract="0.00322512"
                           y3="2.01468"
                           yFract="0.23870616"
                           z3="8.47579"
                           zFract="0.38144869"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.20797"
                           xFract="0.49857464"
                           y3="2.09429"
                           yFract="0.24813863"
                           z3="8.49416"
                           zFract="0.38227543"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.10759"
                           xFract="0.24971445"
                           y3="2.10533"
                           yFract="0.24944668"
                           z3="6.37445"
                           zFract="0.28687894"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.34017"
                           xFract="0.75120498"
                           y3="0.00274"
                           yFract="0.00032464"
                           z3="4.21684"
                           zFract="0.18977678"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.01795"
                           xFract="-0.00212678"
                           y3="4.22022"
                           yFract="0.50002607"
                           z3="6.38838"
                           zFract="0.28750585"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.05336"
                           xFract="0.00632227"
                           y3="6.39684"
                           yFract="0.75791943"
                           z3="8.52886"
                           zFract="0.38383708"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.34897"
                           xFract="0.75224763"
                           y3="2.08692"
                           yFract="0.2472654"
                           z3="6.38718"
                           zFract="0.28745185"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3760"
                           xFract="0.75545024"
                           y3="0.04838"
                           yFract="0.00573223"
                           z3="8.4931"
                           zFract="0.38222772"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.05537"
                           xFract="0.24352725"
                           y3="6.34085"
                           yFract="0.75128555"
                           z3="6.3201"
                           zFract="0.28443294"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.06609"
                           xFract="0.24479739"
                           y3="4.19524"
                           yFract="0.49706635"
                           z3="8.42432"
                           zFract="0.37913231"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.34739"
                           xFract="0.75206043"
                           y3="6.32051"
                           yFract="0.74887559"
                           z3="6.27323"
                           zFract="0.28232358"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.0903"
                           xFract="0.24766588"
                           y3="-0.0069"
                           yFract="-0.00081754"
                           z3="4.22545"
                           zFract="0.19016427"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.22413"
                           xFract="0.50048934"
                           y3="6.34362"
                           yFract="0.75161374"
                           z3="4.17776"
                           zFract="0.188018"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.01086"
                           xFract="0.00128673"
                           y3="0.00184"
                           yFract="0.00021801"
                           z3="6.38419"
                           zFract="0.28731728"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.09936"
                           xFract="0.24873934"
                           y3="4.22286"
                           yFract="0.50033886"
                           z3="4.22337"
                           zFract="0.19007066"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.23077"
                           xFract="0.50127607"
                           y3="2.10389"
                           yFract="0.24927607"
                           z3="4.24913"
                           zFract="0.19122997"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="-0.01673"
                           xFract="-0.00198223"
                           y3="6.34791"
                           yFract="0.75212204"
                           z3="4.23354"
                           zFract="0.19052835"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.35632"
                           xFract="0.75311848"
                           y3="4.13615"
                           yFract="0.49006517"
                           z3="8.45962"
                           zFract="0.38072097"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.15957"
                           xFract="0.49284005"
                           y3="6.33248"
                           yFract="0.75029384"
                           z3="8.47552"
                           zFract="0.38143654"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.07449"
                           xFract="0.24579265"
                           y3="0.02133"
                           yFract="0.00252725"
                           z3="8.52599"
                           zFract="0.38370792"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2120"
                           xFract="0.49905213"
                           y3="0.01318"
                           yFract="0.00156161"
                           z3="6.35522"
                           zFract="0.2860135"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.00973"
                           xFract="0.00115284"
                           y3="2.09137"
                           yFract="0.24779265"
                           z3="4.24273"
                           zFract="0.19094194"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.21976"
                           xFract="0.49997156"
                           y3="4.2047"
                           yFract="0.4981872"
                           z3="6.32313"
                           zFract="0.28456931"/>
                     <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="0.0350"
                           xFract="0.00414692"
                           y3="2.22519"
                           yFract="0.2636481"
                           z3="6.46373"
                           zFract="0.29089694"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.02022"
                           xFract="0.23936256"
                           y3="-0.0114"
                           yFract="-0.00135071"
                           z3="6.36602"
                           zFract="0.28649955"/>
                     <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="-0.01464692"
                           y3="0.0074"
                           yFract="0.00087678"
                           z3="4.14462"
                           zFract="0.18652655"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.00497"
                           xFract="0.00058886"
                           y3="0.0073"
                           yFract="0.00086493"
                           z3="8.85635"
                           zFract="0.39857561"/>
                     <atom elementType="O"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           xFract="0.24768839"
                           y3="2.09187"
                           yFract="0.2478519"
                           z3="4.29759"
                           zFract="0.19341089"/>
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                           x3="2.12398"
                           xFract="0.2516564"
                           y3="2.14188"
                           yFract="0.25377725"
                           z3="8.53114"
                           zFract="0.38393969"/>
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                     <bond atomRefs2="a29 a76" order="S"/>
                     <bond atomRefs2="a30 a60" order="S"/>
                     <bond atomRefs2="a30 a57" order="S"/>
                     <bond atomRefs2="a30 a52" order="S"/>
                     <bond atomRefs2="a30 a77" order="S"/>
                     <bond atomRefs2="a30 a50" order="S"/>
                     <bond atomRefs2="a31 a67" order="S"/>
                     <bond atomRefs2="a31 a70" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a32 a70" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a34 a79" order="S"/>
                     <bond atomRefs2="a34 a74" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a55" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.42">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.38809"
                           xFract="0.7568827"
                           y3="6.34533"
                           yFract="0.75181635"
                           z3="10.12587"
                           zFract="0.45570972"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.33033"
                           xFract="0.7500391"
                           y3="4.20822"
                           yFract="0.49860427"
                           z3="4.2249"
                           zFract="0.19013951"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.02863"
                           xFract="0.00339218"
                           y3="2.01415"
                           yFract="0.23864336"
                           z3="8.48391"
                           zFract="0.38181413"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.21029"
                           xFract="0.49884953"
                           y3="2.09124"
                           yFract="0.24777725"
                           z3="8.49741"
                           zFract="0.38242169"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.10756"
                           xFract="0.2497109"
                           y3="2.10613"
                           yFract="0.24954147"
                           z3="6.37858"
                           zFract="0.28706481"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.33992"
                           xFract="0.75117536"
                           y3="0.00189"
                           yFract="0.00022393"
                           z3="4.22011"
                           zFract="0.18992394"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.01633"
                           xFract="-0.00193483"
                           y3="4.22191"
                           yFract="0.5002263"
                           z3="6.39703"
                           zFract="0.28789514"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0526"
                           xFract="0.00623223"
                           y3="6.39975"
                           yFract="0.75826422"
                           z3="8.54611"
                           zFract="0.38461341"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.34885"
                           xFract="0.75223341"
                           y3="2.09021"
                           yFract="0.24765521"
                           z3="6.4108"
                           zFract="0.28851485"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3745"
                           xFract="0.75527251"
                           y3="0.04689"
                           yFract="0.00555569"
                           z3="8.50567"
                           zFract="0.38279343"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.05433"
                           xFract="0.24340403"
                           y3="6.33897"
                           yFract="0.7510628"
                           z3="6.32415"
                           zFract="0.28461521"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.0686"
                           xFract="0.24509479"
                           y3="4.1938"
                           yFract="0.49689573"
                           z3="8.43024"
                           zFract="0.37939874"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.34791"
                           xFract="0.75212204"
                           y3="6.3192"
                           yFract="0.74872038"
                           z3="6.28009"
                           zFract="0.28263231"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.0933"
                           xFract="0.24802133"
                           y3="-0.00468"
                           yFract="-0.0005545"
                           z3="4.23018"
                           zFract="0.19037714"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.22298"
                           xFract="0.50035308"
                           y3="6.3425"
                           yFract="0.75148104"
                           z3="4.18112"
                           zFract="0.18816922"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.00819"
                           xFract="0.00097038"
                           y3="0.00081"
                           yFract="0.00009597"
                           z3="6.38787"
                           zFract="0.2874829"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.09974"
                           xFract="0.24878436"
                           y3="4.22361"
                           yFract="0.50042773"
                           z3="4.22522"
                           zFract="0.19015392"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.23342"
                           xFract="0.50159005"
                           y3="2.10315"
                           yFract="0.24918839"
                           z3="4.24952"
                           zFract="0.19124752"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="-0.01677"
                           xFract="-0.00198697"
                           y3="6.34561"
                           yFract="0.75184953"
                           z3="4.23755"
                           zFract="0.19070882"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.35426"
                           xFract="0.75287441"
                           y3="4.13382"
                           yFract="0.4897891"
                           z3="8.46922"
                           zFract="0.38115302"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.16293"
                           xFract="0.49323815"
                           y3="6.33508"
                           yFract="0.7506019"
                           z3="8.4875"
                           zFract="0.3819757"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.07434"
                           xFract="0.24577488"
                           y3="0.02531"
                           yFract="0.00299882"
                           z3="8.53365"
                           zFract="0.38405266"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.21581"
                           xFract="0.49950355"
                           y3="0.00939"
                           yFract="0.00111256"
                           z3="6.36371"
                           zFract="0.28639559"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.01096"
                           xFract="0.00129858"
                           y3="2.09127"
                           yFract="0.24778081"
                           z3="4.24372"
                           zFract="0.1909865"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.22107"
                           xFract="0.50012678"
                           y3="4.20643"
                           yFract="0.49839218"
                           z3="6.32759"
                           zFract="0.28477003"/>
                     <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="0.03337"
                           xFract="0.00395379"
                           y3="2.22365"
                           yFract="0.26346564"
                           z3="6.46992"
                           zFract="0.29117552"/>
                     <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="2.0252"
                           xFract="0.23995261"
                           y3="-0.0131"
                           yFract="-0.00155213"
                           z3="6.37386"
                           zFract="0.28685239"/>
                     <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="-0.12361"
                           xFract="-0.01464573"
                           y3="0.00329"
                           yFract="0.00038981"
                           z3="4.14746"
                           zFract="0.18665437"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.00487"
                           xFract="0.00057701"
                           y3="0.00474"
                           yFract="0.00056161"
                           z3="8.87302"
                           zFract="0.39932583"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2469455"
                           y3="2.0895"
                           yFract="0.24757109"
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                           zFract="0.19336454"/>
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                           xFract="0.2518282"
                           y3="2.14239"
                           yFract="0.25383768"
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                           zFract="0.38391269"/>
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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="0.49801066"
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                           yFract="0.24833531"
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                           zFract="0.29036454"/>
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                           xFract="0.7500"
                           y3="0.0000"
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                           zFract="0.09495005"/>
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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.43">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.75683649"
                           y3="6.34594"
                           yFract="0.75188863"
                           z3="10.12613"
                           zFract="0.45572142"/>
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                           xFract="0.7500154"
                           y3="4.20804"
                           yFract="0.49858294"
                           z3="4.22532"
                           zFract="0.19015842"/>
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                           x3="0.02879"
                           xFract="0.00341114"
                           y3="2.01419"
                           yFract="0.2386481"
                           z3="8.48476"
                           zFract="0.38185239"/>
                     <atom elementType="Ni"
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                           x3="4.21047"
                           xFract="0.49887085"
                           y3="2.09096"
                           yFract="0.24774408"
                           z3="8.49785"
                           zFract="0.38244149"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="2.10755"
                           xFract="0.24970972"
                           y3="2.1062"
                           yFract="0.24954976"
                           z3="6.37905"
                           zFract="0.28708596"/>
                     <atom elementType="Ni"
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                           x3="6.33989"
                           xFract="0.7511718"
                           y3="0.00185"
                           yFract="0.00021919"
                           z3="4.22052"
                           zFract="0.18994239"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.01619"
                           xFract="-0.00191825"
                           y3="4.22214"
                           yFract="0.50025355"
                           z3="6.39782"
                           zFract="0.28793069"/>
                     <atom elementType="Ni"
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                           x3="0.05252"
                           xFract="0.00622275"
                           y3="6.39997"
                           yFract="0.75829028"
                           z3="8.54777"
                           zFract="0.38468812"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.34882"
                           xFract="0.75222986"
                           y3="2.09054"
                           yFract="0.24769431"
                           z3="6.41262"
                           zFract="0.28859676"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.37429"
                           xFract="0.75524763"
                           y3="0.04661"
                           yFract="0.00552251"
                           z3="8.5069"
                           zFract="0.38284878"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.0543"
                           xFract="0.24340047"
                           y3="6.33877"
                           yFract="0.7510391"
                           z3="6.32467"
                           zFract="0.28463861"/>
                     <atom elementType="Mg"
                           id="a18"
                           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="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.06883"
                           xFract="0.24512204"
                           y3="4.19376"
                           yFract="0.496891"
                           z3="8.43079"
                           zFract="0.37942349"/>
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                           id="a22"
                           x3="6.34801"
                           xFract="0.75213389"
                           y3="6.31912"
                           yFract="0.7487109"
                           z3="6.2807"
                           zFract="0.28265977"/>
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                           id="a23"
                           x3="2.09359"
                           xFract="0.24805569"
                           y3="-0.00443"
                           yFract="-0.00052488"
                           z3="4.23067"
                           zFract="0.19039919"/>
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                           id="a24"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.22279"
                           xFract="0.50033057"
                           y3="6.34233"
                           yFract="0.7514609"
                           z3="4.18157"
                           zFract="0.18818947"/>
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                           id="a26"
                           x3="0.00796"
                           xFract="0.00094313"
                           y3="0.00067"
                           yFract="0.00007938"
                           z3="6.38818"
                           zFract="0.28749685"/>
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                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a28"
                           x3="2.09978"
                           xFract="0.2487891"
                           y3="4.22364"
                           yFract="0.50043128"
                           z3="4.22539"
                           zFract="0.19016157"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a30"
                           x3="4.23358"
                           xFract="0.501609"
                           y3="2.10309"
                           yFract="0.24918128"
                           z3="4.24964"
                           zFract="0.19125293"/>
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                           id="a31"
                           x3="-0.01674"
                           xFract="-0.00198341"
                           y3="6.34535"
                           yFract="0.75181872"
                           z3="4.23798"
                           zFract="0.19072817"/>
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                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           x3="6.35408"
                           xFract="0.75285308"
                           y3="4.13373"
                           yFract="0.48977844"
                           z3="8.47023"
                           zFract="0.38119847"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49328791"
                           y3="6.33527"
                           yFract="0.75062441"
                           z3="8.48865"
                           zFract="0.38202745"/>
                     <atom elementType="Zn"
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                           xFract="0.24577844"
                           y3="0.02569"
                           yFract="0.00304384"
                           z3="8.53445"
                           zFract="0.38408866"/>
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                           xFract="0.49954858"
                           y3="0.00903"
                           yFract="0.00106991"
                           z3="6.36445"
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                           xFract="0.00132464"
                           y3="2.09127"
                           yFract="0.24778081"
                           z3="4.24389"
                           zFract="0.19099415"/>
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                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a55" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
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                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a65" 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="6.38263"
                           xFract="0.75623578"
                           y3="6.35254"
                           yFract="0.75267062"
                           z3="10.14045"
                           zFract="0.45636589"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3313"
                           xFract="0.75015403"
                           y3="4.2047"
                           yFract="0.4981872"
                           z3="4.23105"
                           zFract="0.19041629"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0313"
                           xFract="0.00370853"
                           y3="2.01589"
                           yFract="0.23884953"
                           z3="8.49717"
                           zFract="0.38241089"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.21167"
                           xFract="0.49901303"
                           y3="2.08835"
                           yFract="0.24743483"
                           z3="8.50616"
                           zFract="0.38281548"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.10767"
                           xFract="0.24972393"
                           y3="2.10689"
                           yFract="0.24963152"
                           z3="6.38567"
                           zFract="0.28738389"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.34039"
                           xFract="0.75123104"
                           y3="0.00244"
                           yFract="0.0002891"
                           z3="4.22737"
                           zFract="0.19025068"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.0160"
                           xFract="-0.00189573"
                           y3="4.22505"
                           yFract="0.50059834"
                           z3="6.40592"
                           zFract="0.28829523"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.05229"
                           xFract="0.0061955"
                           y3="6.40136"
                           yFract="0.75845498"
                           z3="8.56745"
                           zFract="0.38557381"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.34827"
                           xFract="0.75216469"
                           y3="2.09353"
                           yFract="0.24804858"
                           z3="6.4188"
                           zFract="0.28887489"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.37138"
                           xFract="0.75490284"
                           y3="0.04149"
                           yFract="0.00491588"
                           z3="8.52266"
                           zFract="0.38355806"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.0552"
                           xFract="0.24350711"
                           y3="6.33695"
                           yFract="0.75082346"
                           z3="6.33496"
                           zFract="0.28510171"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.07145"
                           xFract="0.24543246"
                           y3="4.19601"
                           yFract="0.49715758"
                           z3="8.43728"
                           zFract="0.37971557"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.35054"
                           xFract="0.75243365"
                           y3="6.31901"
                           yFract="0.74869787"
                           z3="6.28775"
                           zFract="0.28297705"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.09709"
                           xFract="0.24847038"
                           y3="-0.00097"
                           yFract="-0.00011493"
                           z3="4.23737"
                           zFract="0.19070072"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2196"
                           xFract="0.49995261"
                           y3="6.33921"
                           yFract="0.75109123"
                           z3="4.18903"
                           zFract="0.1885252"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.0064"
                           xFract="0.00075829"
                           y3="-0.00195"
                           yFract="-0.00023104"
                           z3="6.39158"
                           zFract="0.28764986"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.10028"
                           xFract="0.24884834"
                           y3="4.22299"
                           yFract="0.50035427"
                           z3="4.22752"
                           zFract="0.19025743"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.23382"
                           xFract="0.50163744"
                           y3="2.10207"
                           yFract="0.24906043"
                           z3="4.25317"
                           zFract="0.19141179"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="-0.01547"
                           xFract="-0.00183294"
                           y3="6.3419"
                           yFract="0.75140995"
                           z3="4.24398"
                           zFract="0.1909982"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.35346"
                           xFract="0.75277962"
                           y3="4.13656"
                           yFract="0.49011374"
                           z3="8.4845"
                           zFract="0.38184068"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.16878"
                           xFract="0.49393128"
                           y3="6.33603"
                           yFract="0.75071445"
                           z3="8.50262"
                           zFract="0.38265617"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.07535"
                           xFract="0.24589455"
                           y3="0.02878"
                           yFract="0.00340995"
                           z3="8.54554"
                           zFract="0.38458776"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.22059"
                           xFract="0.50006991"
                           y3="0.00547"
                           yFract="0.0006481"
                           z3="6.37148"
                           zFract="0.28674527"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.01416"
                           xFract="0.00167773"
                           y3="2.09142"
                           yFract="0.24779858"
                           z3="4.24795"
                           zFract="0.19117687"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.22158"
                           xFract="0.5001872"
                           y3="4.20942"
                           yFract="0.49874645"
                           z3="6.33224"
                           zFract="0.2849793"/>
                     <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="0.03326"
                           xFract="0.00394076"
                           y3="2.22234"
                           yFract="0.26331043"
                           z3="6.47873"
                           zFract="0.29157201"/>
                     <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="2.03237"
                           xFract="0.24080213"
                           y3="-0.01509"
                           yFract="-0.00178791"
                           z3="6.38424"
                           zFract="0.28731953"/>
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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="-0.01477725"
                           y3="-0.00313"
                           yFract="-0.00037085"
                           z3="4.15137"
                           zFract="0.18683033"/>
                     <atom elementType="O"
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                           xFract="0.00059597"
                           y3="0.00231"
                           yFract="0.0002737"
                           z3="8.89107"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24622393"
                           y3="2.08585"
                           yFract="0.24713863"
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                           xFract="0.25217536"
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                           yFract="0.25372867"
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                           zFract="0.38387174"/>
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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="0.49835071"
                           y3="2.09628"
                           yFract="0.24837441"
                           z3="6.45379"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7610237"
                           y3="0.06165"
                           yFract="0.0073045"
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                           zFract="0.28970387"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.51624052"
                           y3="0.04926"
                           yFract="0.00583649"
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                           zFract="0.19083393"/>
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                           xFract="0.50251896"
                           y3="-0.02962"
                           yFract="-0.00350948"
                           z3="8.54016"
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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="6.37053"
                           xFract="0.75480213"
                           y3="2.08172"
                           yFract="0.24664929"
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                           zFract="0.1994505"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.47">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.37946"
                           xFract="0.75586019"
                           y3="6.35617"
                           yFract="0.75310071"
                           z3="10.14051"
                           zFract="0.45636859"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.33369"
                           xFract="0.7504372"
                           y3="4.20385"
                           yFract="0.49808649"
                           z3="4.23295"
                           zFract="0.1905018"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.03099"
                           xFract="0.0036718"
                           y3="2.01609"
                           yFract="0.23887322"
                           z3="8.50293"
                           zFract="0.38267012"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.21245"
                           xFract="0.49910545"
                           y3="2.08861"
                           yFract="0.24746564"
                           z3="8.51038"
                           zFract="0.3830054"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.10834"
                           xFract="0.24980332"
                           y3="2.10647"
                           yFract="0.24958175"
                           z3="6.38841"
                           zFract="0.2875072"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.34144"
                           xFract="0.75135545"
                           y3="0.00243"
                           yFract="0.00028791"
                           z3="4.2302"
                           zFract="0.19037804"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.01665"
                           xFract="-0.00197275"
                           y3="4.22478"
                           yFract="0.50056635"
                           z3="6.40906"
                           zFract="0.28843654"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.05385"
                           xFract="0.00638033"
                           y3="6.40148"
                           yFract="0.75846919"
                           z3="8.57372"
                           zFract="0.38585599"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.34857"
                           xFract="0.75220024"
                           y3="2.09251"
                           yFract="0.24792773"
                           z3="6.41565"
                           zFract="0.28873312"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.37113"
                           xFract="0.75487322"
                           y3="0.04247"
                           yFract="0.00503199"
                           z3="8.52953"
                           zFract="0.38386724"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.05594"
                           xFract="0.24359479"
                           y3="6.33774"
                           yFract="0.75091706"
                           z3="6.34136"
                           zFract="0.28538974"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.07259"
                           xFract="0.24556754"
                           y3="4.19831"
                           yFract="0.49743009"
                           z3="8.44058"
                           zFract="0.37986409"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.35162"
                           xFract="0.75256161"
                           y3="6.31926"
                           yFract="0.74872749"
                           z3="6.29103"
                           zFract="0.28312466"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.09812"
                           xFract="0.24859242"
                           y3="-0.00053"
                           yFract="-0.0000628"
                           z3="4.24037"
                           zFract="0.19083573"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.21939"
                           xFract="0.49992773"
                           y3="6.33779"
                           yFract="0.75092299"
                           z3="4.19187"
                           zFract="0.18865302"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.00718"
                           xFract="0.00085071"
                           y3="-0.00336"
                           yFract="-0.0003981"
                           z3="6.39372"
                           zFract="0.28774617"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.10039"
                           xFract="0.24886137"
                           y3="4.22257"
                           yFract="0.5003045"
                           z3="4.2289"
                           zFract="0.19031953"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.23304"
                           xFract="0.50154502"
                           y3="2.10122"
                           yFract="0.24895972"
                           z3="4.25566"
                           zFract="0.19152385"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="-0.01428"
                           xFract="-0.00169194"
                           y3="6.34108"
                           yFract="0.7513128"
                           z3="4.24616"
                           zFract="0.19109631"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.35463"
                           xFract="0.75291825"
                           y3="4.13851"
                           yFract="0.49034479"
                           z3="8.49088"
                           zFract="0.38212781"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.16823"
                           xFract="0.49386611"
                           y3="6.33565"
                           yFract="0.75066943"
                           z3="8.50807"
                           zFract="0.38290144"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.07533"
                           xFract="0.24589218"
                           y3="0.02759"
                           yFract="0.00326896"
                           z3="8.55047"
                           zFract="0.38480963"/>
                     <atom elementType="Zn"
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                           x3="4.22166"
                           xFract="0.50019668"
                           y3="0.00495"
                           yFract="0.00058649"
                           z3="6.37345"
                           zFract="0.28683393"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.01441"
                           xFract="0.00170735"
                           y3="2.09124"
                           yFract="0.24777725"
                           z3="4.25098"
                           zFract="0.19131323"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="4.2214"
                           xFract="0.50016588"
                           y3="4.20961"
                           yFract="0.49876896"
                           z3="6.33431"
                           zFract="0.28507246"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00400592"
                           y3="2.22229"
                           yFract="0.2633045"
                           z3="6.48367"
                           zFract="0.29179433"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
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                           y3="-0.01512"
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                           xFract="0.0000"
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                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a37 a58" order="S"/>
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                     <bond atomRefs2="a40 a52" 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.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>
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                  <atomArray>
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                           x3="6.37824"
                           xFract="0.75571564"
                           y3="6.35731"
                           yFract="0.75323578"
                           z3="10.14359"
                           zFract="0.4565072"/>
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                           x3="6.33457"
                           xFract="0.75054147"
                           y3="4.20371"
                           yFract="0.49806991"
                           z3="4.2336"
                           zFract="0.19053105"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.03063"
                           xFract="0.00362915"
                           y3="2.01607"
                           yFract="0.23887085"
                           z3="8.50516"
                           zFract="0.38277048"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.21284"
                           xFract="0.49915166"
                           y3="2.08894"
                           yFract="0.24750474"
                           z3="8.51201"
                           zFract="0.38307876"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.10868"
                           xFract="0.2498436"
                           y3="2.10617"
                           yFract="0.24954621"
                           z3="6.38947"
                           zFract="0.28755491"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.34181"
                           xFract="0.75139929"
                           y3="0.00228"
                           yFract="0.00027014"
                           z3="4.23108"
                           zFract="0.19041764"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.01696"
                           xFract="-0.00200948"
                           y3="4.2245"
                           yFract="0.50053318"
                           z3="6.41036"
                           zFract="0.28849505"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.05468"
                           xFract="0.00647867"
                           y3="6.40146"
                           yFract="0.75846682"
                           z3="8.5757"
                           zFract="0.38594509"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.34882"
                           xFract="0.75222986"
                           y3="2.09176"
                           yFract="0.24783886"
                           z3="6.41465"
                           zFract="0.28868812"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.37123"
                           xFract="0.75488507"
                           y3="0.0434"
                           yFract="0.00514218"
                           z3="8.53225"
                           zFract="0.38398965"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.05628"
                           xFract="0.24363507"
                           y3="6.33828"
                           yFract="0.75098104"
                           z3="6.34393"
                           zFract="0.2855054"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.07299"
                           xFract="0.24561493"
                           y3="4.19921"
                           yFract="0.49753673"
                           z3="8.44198"
                           zFract="0.37992709"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3519"
                           xFract="0.75259479"
                           y3="6.31939"
                           yFract="0.74874289"
                           z3="6.2924"
                           zFract="0.28318632"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.09839"
                           xFract="0.24862441"
                           y3="-0.0006"
                           yFract="-0.00007109"
                           z3="4.24148"
                           zFract="0.19088569"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.21956"
                           xFract="0.49994787"
                           y3="6.33728"
                           yFract="0.75086256"
                           z3="4.19283"
                           zFract="0.18869622"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.00771"
                           xFract="0.00091351"
                           y3="-0.00389"
                           yFract="-0.0004609"
                           z3="6.39475"
                           zFract="0.28779253"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.10041"
                           xFract="0.24886374"
                           y3="4.22245"
                           yFract="0.50029028"
                           z3="4.22955"
                           zFract="0.19034878"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.23264"
                           xFract="0.50149763"
                           y3="2.10085"
                           yFract="0.24891588"
                           z3="4.2567"
                           zFract="0.19157066"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="-0.01374"
                           xFract="-0.00162796"
                           y3="6.34093"
                           yFract="0.75129502"
                           z3="4.24689"
                           zFract="0.19112916"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.35521"
                           xFract="0.75298697"
                           y3="4.13914"
                           yFract="0.49041943"
                           z3="8.49334"
                           zFract="0.38223852"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.16764"
                           xFract="0.49379621"
                           y3="6.33547"
                           yFract="0.7506481"
                           z3="8.5101"
                           zFract="0.3829928"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.0753"
                           xFract="0.24588863"
                           y3="0.02681"
                           yFract="0.00317654"
                           z3="8.55243"
                           zFract="0.38489784"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2219"
                           xFract="0.50022512"
                           y3="0.00494"
                           yFract="0.00058531"
                           z3="6.37419"
                           zFract="0.28686724"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.01446"
                           xFract="0.00171327"
                           y3="2.09109"
                           yFract="0.24775948"
                           z3="4.25228"
                           zFract="0.19137174"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.22134"
                           xFract="0.50015877"
                           y3="4.20947"
                           yFract="0.49875237"
                           z3="6.33527"
                           zFract="0.28511566"/>
                     <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="0.03409"
                           xFract="0.0040391"
                           y3="2.2223"
                           yFract="0.26330569"
                           z3="6.48588"
                           zFract="0.29189379"/>
                     <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="2.03364"
                           xFract="0.24095261"
                           y3="-0.01498"
                           yFract="-0.00177488"
                           z3="6.39027"
                           zFract="0.28759091"/>
                     <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="-0.01490758"
                           y3="-0.00618"
                           yFract="-0.00073223"
                           z3="4.15436"
                           zFract="0.1869649"/>
                     <atom elementType="O"
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                           x3="0.00578"
                           xFract="0.00068483"
                           y3="0.00375"
                           yFract="0.00044431"
                           z3="8.89963"
                           zFract="0.4005234"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
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                     <bond atomRefs2="a27 a79" order="S"/>
                     <bond atomRefs2="a27 a69" order="S"/>
                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a28 a65" order="S"/>
                     <bond atomRefs2="a28 a70" order="S"/>
                     <bond atomRefs2="a28 a50" order="S"/>
                     <bond atomRefs2="a29 a69" order="S"/>
                     <bond atomRefs2="a29 a64" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a29 a76" order="S"/>
                     <bond atomRefs2="a30 a60" order="S"/>
                     <bond atomRefs2="a30 a57" order="S"/>
                     <bond atomRefs2="a30 a52" order="S"/>
                     <bond atomRefs2="a30 a77" order="S"/>
                     <bond atomRefs2="a30 a50" order="S"/>
                     <bond atomRefs2="a31 a67" order="S"/>
                     <bond atomRefs2="a31 a70" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a32 a70" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a34 a79" order="S"/>
                     <bond atomRefs2="a34 a74" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a55" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a65" 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="6.37489"
                           xFract="0.75531872"
                           y3="6.36032"
                           yFract="0.75359242"
                           z3="10.15073"
                           zFract="0.45682853"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.33625"
                           xFract="0.75074052"
                           y3="4.20369"
                           yFract="0.49806754"
                           z3="4.23531"
                           zFract="0.19060801"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.02952"
                           xFract="0.00349763"
                           y3="2.01608"
                           yFract="0.23887204"
                           z3="8.51069"
                           zFract="0.38301935"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.21389"
                           xFract="0.49927607"
                           y3="2.09001"
                           yFract="0.24763152"
                           z3="8.51623"
                           zFract="0.38326868"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.10947"
                           xFract="0.2499372"
                           y3="2.10524"
                           yFract="0.24943602"
                           z3="6.39242"
                           zFract="0.28768767"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.34237"
                           xFract="0.75146564"
                           y3="0.00164"
                           yFract="0.00019431"
                           z3="4.23302"
                           zFract="0.19050495"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.01758"
                           xFract="-0.00208294"
                           y3="4.22371"
                           yFract="0.50043957"
                           z3="6.41415"
                           zFract="0.28866562"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0569"
                           xFract="0.00674171"
                           y3="6.40138"
                           yFract="0.75845735"
                           z3="8.58035"
                           zFract="0.38615437"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.34967"
                           xFract="0.75233057"
                           y3="2.08974"
                           yFract="0.24759953"
                           z3="6.41454"
                           zFract="0.28868317"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.37157"
                           xFract="0.75492536"
                           y3="0.04628"
                           yFract="0.00548341"
                           z3="8.53939"
                           zFract="0.38431098"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.05724"
                           xFract="0.24374882"
                           y3="6.33982"
                           yFract="0.75116351"
                           z3="6.3503"
                           zFract="0.28579208"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.0739"
                           xFract="0.24572275"
                           y3="4.20109"
                           yFract="0.49775948"
                           z3="8.44582"
                           zFract="0.38009991"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.35228"
                           xFract="0.75263981"
                           y3="6.31979"
                           yFract="0.74879028"
                           z3="6.29615"
                           zFract="0.28335509"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.09881"
                           xFract="0.24867417"
                           y3="-0.00113"
                           yFract="-0.00013389"
                           z3="4.24427"
                           zFract="0.19101125"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2203"
                           xFract="0.50003555"
                           y3="6.33608"
                           yFract="0.75072038"
                           z3="4.19519"
                           zFract="0.18880243"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.00922"
                           xFract="0.00109242"
                           y3="-0.0051"
                           yFract="-0.00060427"
                           z3="6.39784"
                           zFract="0.28793159"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.10046"
                           xFract="0.24886967"
                           y3="4.22229"
                           yFract="0.50027133"
                           z3="4.23146"
                           zFract="0.19043474"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.23162"
                           xFract="0.50137678"
                           y3="2.09996"
                           yFract="0.24881043"
                           z3="4.25932"
                           zFract="0.19168857"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="-0.01232"
                           xFract="-0.00145972"
                           y3="6.34081"
                           yFract="0.75128081"
                           z3="4.24869"
                           zFract="0.19121017"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.35655"
                           xFract="0.75314573"
                           y3="4.14024"
                           yFract="0.49054976"
                           z3="8.49965"
                           zFract="0.3825225"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.16606"
                           xFract="0.493609"
                           y3="6.33511"
                           yFract="0.75060545"
                           z3="8.51538"
                           zFract="0.38323042"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.07535"
                           xFract="0.24589455"
                           y3="0.02481"
                           yFract="0.00293957"
                           z3="8.55768"
                           zFract="0.38513411"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.22233"
                           xFract="0.50027607"
                           y3="0.00516"
                           yFract="0.00061137"
                           z3="6.37649"
                           zFract="0.28697075"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.01482"
                           xFract="0.00175592"
                           y3="2.09058"
                           yFract="0.24769905"
                           z3="4.25565"
                           zFract="0.1915234"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.22134"
                           xFract="0.50015877"
                           y3="4.20893"
                           yFract="0.49868839"
                           z3="6.3382"
                           zFract="0.28524752"/>
                     <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="0.03483"
                           xFract="0.00412678"
                           y3="2.22219"
                           yFract="0.26329265"
                           z3="6.49194"
                           zFract="0.29216652"/>
                     <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="2.03354"
                           xFract="0.24094076"
                           y3="-0.0145"
                           yFract="-0.00171801"
                           z3="6.39481"
                           zFract="0.28779523"/>
                     <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="-0.12626"
                           xFract="-0.01495972"
                           y3="-0.00789"
                           yFract="-0.00093483"
                           z3="4.1566"
                           zFract="0.18706571"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.00677"
                           xFract="0.00080213"
                           y3="0.00542"
                           yFract="0.00064218"
                           z3="8.90548"
                           zFract="0.40078668"/>
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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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                           x3="2.07785"
                           xFract="0.24619076"
                           y3="2.08289"
                           yFract="0.24678791"
                           z3="4.30005"
                           zFract="0.1935216"/>
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                           xFract="0.25247986"
                           y3="2.14364"
                           yFract="0.25398578"
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                           zFract="0.3840486"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49845261"
                           y3="2.09796"
                           yFract="0.24857346"
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                           xFract="0.7500"
                           y3="0.0000"
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                           xFract="0.7500"
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                           y3="2.07487"
                           yFract="0.24583768"
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                           xFract="0.2500"
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                           yFract="0.5000"
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                           xFract="0.24615403"
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                           yFract="0.50241706"
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                           yFract="0.5000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               </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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                           xFract="0.75500592"
                           y3="6.36242"
                           yFract="0.75384123"
                           z3="10.15339"
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                           y3="4.20444"
                           yFract="0.4981564"
                           z3="4.23647"
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                           x3="0.02843"
                           xFract="0.00336848"
                           y3="2.01623"
                           yFract="0.23888981"
                           z3="8.51366"
                           zFract="0.38315302"/>
                     <atom elementType="Ni"
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                           x3="4.21468"
                           xFract="0.49936967"
                           y3="2.09117"
                           yFract="0.24776896"
                           z3="8.51888"
                           zFract="0.38338794"/>
                     <atom elementType="Ni"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.2499763"
                           y3="2.10431"
                           yFract="0.24932583"
                           z3="6.39477"
                           zFract="0.28779343"/>
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                           x3="6.34183"
                           xFract="0.75140166"
                           y3="0.00062"
                           yFract="0.00007346"
                           z3="4.23345"
                           zFract="0.1905243"/>
                     <atom elementType="Ni"
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a9"
                           x3="-0.01758"
                           xFract="-0.00208294"
                           y3="4.22311"
                           yFract="0.50036848"
                           z3="6.41758"
                           zFract="0.28881998"/>
                     <atom elementType="Ni"
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                           xFract="0.00693009"
                           y3="6.4013"
                           yFract="0.75844787"
                           z3="8.58216"
                           zFract="0.38623582"/>
                     <atom elementType="Ni"
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                           x3="6.35074"
                           xFract="0.75245735"
                           y3="2.08822"
                           yFract="0.24741943"
                           z3="6.4203"
                           zFract="0.28894239"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.37196"
                           xFract="0.75497156"
                           y3="0.0492"
                           yFract="0.00582938"
                           z3="8.54414"
                           zFract="0.38452475"/>
                     <atom elementType="Mg"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.05803"
                           xFract="0.24384242"
                           y3="6.34108"
                           yFract="0.7513128"
                           z3="6.35369"
                           zFract="0.28594464"/>
                     <atom elementType="Mg"
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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="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a20"
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.24575237"
                           y3="4.20124"
                           yFract="0.49777725"
                           z3="8.4488"
                           zFract="0.38023402"/>
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                           xFract="0.75257109"
                           y3="6.32017"
                           yFract="0.74883531"
                           z3="6.29907"
                           zFract="0.2834865"/>
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                           xFract="0.24863744"
                           y3="-0.00226"
                           yFract="-0.00026777"
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                           zFract="0.19108056"/>
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                           id="a24"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                           xFract="0.50017299"
                           y3="6.3356"
                           yFract="0.75066351"
                           z3="4.19635"
                           zFract="0.18885464"/>
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                           xFract="0.00124289"
                           y3="-0.00552"
                           yFract="-0.00065403"
                           z3="6.40077"
                           zFract="0.28806346"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.10042"
                           xFract="0.24886493"
                           y3="4.22256"
                           yFract="0.50030332"
                           z3="4.23323"
                           zFract="0.1905144"/>
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                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.23106"
                           xFract="0.50131043"
                           y3="2.09951"
                           yFract="0.24875711"
                           z3="4.26085"
                           zFract="0.19175743"/>
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                           xFract="-0.0013436"
                           y3="6.34134"
                           yFract="0.7513436"
                           z3="4.24958"
                           zFract="0.19125023"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75319905"
                           y3="4.13969"
                           yFract="0.4904846"
                           z3="8.50357"
                           zFract="0.38269892"/>
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                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                           xFract="0.49348223"
                           y3="6.33519"
                           yFract="0.75061493"
                           z3="8.51878"
                           zFract="0.38338344"/>
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                           xFract="0.24593009"
                           y3="0.0236"
                           yFract="0.00279621"
                           z3="8.56148"
                           zFract="0.38530513"/>
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                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
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                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
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                     <bond atomRefs2="a41 a65" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.53">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="6.36886"
                           xFract="0.75460427"
                           y3="6.36509"
                           yFract="0.75415758"
                           z3="10.15679"
                           zFract="0.45710126"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.33534"
                           xFract="0.7506327"
                           y3="4.2054"
                           yFract="0.49827014"
                           z3="4.23796"
                           zFract="0.19072727"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.02703"
                           xFract="0.00320261"
                           y3="2.01641"
                           yFract="0.23891114"
                           z3="8.51747"
                           zFract="0.38332448"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.21569"
                           xFract="0.49948934"
                           y3="2.09266"
                           yFract="0.2479455"
                           z3="8.52229"
                           zFract="0.3835414"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.11023"
                           xFract="0.25002725"
                           y3="2.10311"
                           yFract="0.24918365"
                           z3="6.39778"
                           zFract="0.28792889"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.34114"
                           xFract="0.75131991"
                           y3="-0.00068"
                           yFract="-0.00008057"
                           z3="4.2340"
                           zFract="0.19054905"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.01758"
                           xFract="-0.00208294"
                           y3="4.22234"
                           yFract="0.50027725"
                           z3="6.42198"
                           zFract="0.289018"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.06053"
                           xFract="0.0071718"
                           y3="6.40119"
                           yFract="0.75843483"
                           z3="8.58448"
                           zFract="0.38634023"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.35212"
                           xFract="0.75262085"
                           y3="2.08628"
                           yFract="0.24718957"
                           z3="6.42768"
                           zFract="0.28927453"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.37247"
                           xFract="0.75503199"
                           y3="0.05293"
                           yFract="0.00627133"
                           z3="8.55023"
                           zFract="0.38479883"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.05904"
                           xFract="0.24396209"
                           y3="6.34269"
                           yFract="0.75150355"
                           z3="6.35804"
                           zFract="0.28614041"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.07447"
                           xFract="0.24579028"
                           y3="4.20142"
                           yFract="0.49779858"
                           z3="8.45262"
                           zFract="0.38040594"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.35097"
                           xFract="0.7524846"
                           y3="6.32065"
                           yFract="0.74889218"
                           z3="6.3028"
                           zFract="0.28365437"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.09809"
                           xFract="0.24858886"
                           y3="-0.00371"
                           yFract="-0.00043957"
                           z3="4.24779"
                           zFract="0.19116967"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.22295"
                           xFract="0.50034953"
                           y3="6.33498"
                           yFract="0.75059005"
                           z3="4.19783"
                           zFract="0.18892124"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.01212"
                           xFract="0.00143602"
                           y3="-0.00605"
                           yFract="-0.00071682"
                           z3="6.40453"
                           zFract="0.28823267"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.10037"
                           xFract="0.248859"
                           y3="4.22291"
                           yFract="0.50034479"
                           z3="4.23548"
                           zFract="0.19061566"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.23034"
                           xFract="0.50122512"
                           y3="2.09895"
                           yFract="0.24869076"
                           z3="4.26282"
                           zFract="0.19184608"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="-0.01009"
                           xFract="-0.0011955"
                           y3="6.34201"
                           yFract="0.75142299"
                           z3="4.25073"
                           zFract="0.19130198"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.35757"
                           xFract="0.75326659"
                           y3="4.13899"
                           yFract="0.49040166"
                           z3="8.5086"
                           zFract="0.38292529"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.16361"
                           xFract="0.49331872"
                           y3="6.3353"
                           yFract="0.75062796"
                           z3="8.52314"
                           zFract="0.38357966"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.07604"
                           xFract="0.2459763"
                           y3="0.02205"
                           yFract="0.00261256"
                           z3="8.56636"
                           zFract="0.38552475"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.22193"
                           xFract="0.50022867"
                           y3="0.00668"
                           yFract="0.00079147"
                           z3="6.38197"
                           zFract="0.28721737"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.01658"
                           xFract="0.00196445"
                           y3="2.08915"
                           yFract="0.24752962"
                           z3="4.26062"
                           zFract="0.19174707"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.22221"
                           xFract="0.50026185"
                           y3="4.20711"
                           yFract="0.49847275"
                           z3="6.34488"
                           zFract="0.28554815"/>
                     <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="0.03603"
                           xFract="0.00426896"
                           y3="2.22144"
                           yFract="0.26320379"
                           z3="6.50266"
                           zFract="0.29264896"/>
                     <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="2.03116"
                           xFract="0.24065877"
                           y3="-0.01307"
                           yFract="-0.00154858"
                           z3="6.40169"
                           zFract="0.28810486"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.01487441"
                           y3="-0.00887"
                           yFract="-0.00105095"
                           z3="4.15971"
                           zFract="0.18720567"/>
                     <atom elementType="O"
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                           xFract="0.00114218"
                           y3="0.00862"
                           yFract="0.00102133"
                           z3="8.91331"
                           zFract="0.40113906"/>
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                           xFract="0.2500"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24628436"
                           y3="2.0808"
                           yFract="0.24654028"
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                           xFract="0.25252725"
                           y3="2.1476"
                           yFract="0.25445498"
                           z3="8.53918"
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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="0.49856161"
                           y3="2.09833"
                           yFract="0.2486173"
                           z3="6.47079"
                           zFract="0.29121467"/>
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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="0.76178791"
                           y3="0.05342"
                           yFract="0.00632938"
                           z3="6.46441"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.51582701"
                           y3="0.04979"
                           yFract="0.00589929"
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                           zFract="0.19139289"/>
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                           xFract="0.50143365"
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                           xFract="0.7500"
                           y3="2.1100"
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                           z3="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="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a65" 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="6.36702"
                           xFract="0.75438626"
                           y3="6.36581"
                           yFract="0.75424289"
                           z3="10.16236"
                           zFract="0.45735194"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.33519"
                           xFract="0.75061493"
                           y3="4.20526"
                           yFract="0.49825355"
                           z3="4.24008"
                           zFract="0.19082268"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.02843"
                           xFract="0.00336848"
                           y3="2.01743"
                           yFract="0.23903199"
                           z3="8.51956"
                           zFract="0.38341854"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.21429"
                           xFract="0.49932346"
                           y3="2.09366"
                           yFract="0.24806398"
                           z3="8.52505"
                           zFract="0.38366562"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.11001"
                           xFract="0.25000118"
                           y3="2.10287"
                           yFract="0.24915521"
                           z3="6.40106"
                           zFract="0.28807651"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.34068"
                           xFract="0.7512654"
                           y3="-0.00068"
                           yFract="-0.00008057"
                           z3="4.23419"
                           zFract="0.19055761"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.01663"
                           xFract="-0.00197038"
                           y3="4.22328"
                           yFract="0.50038863"
                           z3="6.42547"
                           zFract="0.28917507"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.06053"
                           xFract="0.0071718"
                           y3="6.40105"
                           yFract="0.75841825"
                           z3="8.58593"
                           zFract="0.38640549"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.35344"
                           xFract="0.75277725"
                           y3="2.08673"
                           yFract="0.24724289"
                           z3="6.43314"
                           zFract="0.28952025"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.37237"
                           xFract="0.75502014"
                           y3="0.05223"
                           yFract="0.00618839"
                           z3="8.55306"
                           zFract="0.38492619"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.05977"
                           xFract="0.24404858"
                           y3="6.34267"
                           yFract="0.75150118"
                           z3="6.35926"
                           zFract="0.28619532"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.07392"
                           xFract="0.24572512"
                           y3="4.19984"
                           yFract="0.49761137"
                           z3="8.4552"
                           zFract="0.38052205"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.35089"
                           xFract="0.75247512"
                           y3="6.3210"
                           yFract="0.74893365"
                           z3="6.30537"
                           zFract="0.28377003"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.09731"
                           xFract="0.24849645"
                           y3="-0.0048"
                           yFract="-0.00056872"
                           z3="4.24852"
                           zFract="0.19120252"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2233"
                           xFract="0.500391"
                           y3="6.33524"
                           yFract="0.75062085"
                           z3="4.19868"
                           zFract="0.1889595"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.0124"
                           xFract="0.00146919"
                           y3="-0.00566"
                           yFract="-0.00067062"
                           z3="6.40736"
                           zFract="0.28836004"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.10023"
                           xFract="0.24884242"
                           y3="4.22351"
                           yFract="0.50041588"
                           z3="4.23732"
                           zFract="0.19069847"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.23132"
                           xFract="0.50134123"
                           y3="2.09894"
                           yFract="0.24868957"
                           z3="4.2638"
                           zFract="0.19189019"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="-0.01019"
                           xFract="-0.00120735"
                           y3="6.34255"
                           yFract="0.75148697"
                           z3="4.25174"
                           zFract="0.19134743"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.35722"
                           xFract="0.75322512"
                           y3="4.13876"
                           yFract="0.49037441"
                           z3="8.51134"
                           zFract="0.3830486"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.1652"
                           xFract="0.49350711"
                           y3="6.33563"
                           yFract="0.75066706"
                           z3="8.52585"
                           zFract="0.38370162"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.07689"
                           xFract="0.24607701"
                           y3="0.02354"
                           yFract="0.0027891"
                           z3="8.57009"
                           zFract="0.38569262"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.22178"
                           xFract="0.5002109"
                           y3="0.00766"
                           yFract="0.00090758"
                           z3="6.38523"
                           zFract="0.28736409"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.01733"
                           xFract="0.00205332"
                           y3="2.08892"
                           yFract="0.24750237"
                           z3="4.26176"
                           zFract="0.19179838"/>
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                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.22313"
                           xFract="0.50037085"
                           y3="4.20681"
                           yFract="0.4984372"
                           z3="6.34833"
                           zFract="0.28570342"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00428673"
                           y3="2.22046"
                           yFract="0.26308768"
                           z3="6.50603"
                           zFract="0.29280063"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.24056398"
                           y3="-0.01241"
                           yFract="-0.00147038"
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                           zFract="0.28823222"/>
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                           xFract="0.0000"
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                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.01479858"
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                           zFract="0.18721062"/>
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                           xFract="0.00123104"
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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="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="0.75429739"
                           y3="6.36616"
                           yFract="0.75428436"
                           z3="10.16251"
                           zFract="0.45735869"/>
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                           xFract="0.75061848"
                           y3="4.20509"
                           yFract="0.49823341"
                           z3="4.24102"
                           zFract="0.19086499"/>
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                           x3="0.02924"
                           xFract="0.00346445"
                           y3="2.01794"
                           yFract="0.23909242"
                           z3="8.52041"
                           zFract="0.3834568"/>
                     <atom elementType="Ni"
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                           x3="4.2135"
                           xFract="0.49922986"
                           y3="2.09405"
                           yFract="0.24811019"
                           z3="8.52627"
                           zFract="0.38372052"/>
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                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.10989"
                           xFract="0.24998697"
                           y3="2.10287"
                           yFract="0.24915521"
                           z3="6.40245"
                           zFract="0.28813906"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.34057"
                           xFract="0.75125237"
                           y3="-0.00053"
                           yFract="-0.0000628"
                           z3="4.2343"
                           zFract="0.19056256"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.01616"
                           xFract="-0.00191469"
                           y3="4.2238"
                           yFract="0.50045024"
                           z3="6.4269"
                           zFract="0.28923942"/>
                     <atom elementType="Ni"
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                           x3="0.06041"
                           xFract="0.00715758"
                           y3="6.40099"
                           yFract="0.75841114"
                           z3="8.58655"
                           zFract="0.38643339"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3540"
                           xFract="0.7528436"
                           y3="2.08707"
                           yFract="0.24728318"
                           z3="6.43496"
                           zFract="0.28960216"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3723"
                           xFract="0.75501185"
                           y3="0.05166"
                           yFract="0.00612085"
                           z3="8.55391"
                           zFract="0.38496445"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.06008"
                           xFract="0.24408531"
                           y3="6.34253"
                           yFract="0.7514846"
                           z3="6.35962"
                           zFract="0.28621152"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.07362"
                           xFract="0.24568957"
                           y3="4.19915"
                           yFract="0.49752962"
                           z3="8.45628"
                           zFract="0.38057066"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.35097"
                           xFract="0.7524846"
                           y3="6.32114"
                           yFract="0.74895024"
                           z3="6.30637"
                           zFract="0.28381503"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.09696"
                           xFract="0.24845498"
                           y3="-0.0052"
                           yFract="-0.00061611"
                           z3="4.24876"
                           zFract="0.19121332"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.22337"
                           xFract="0.50039929"
                           y3="6.33543"
                           yFract="0.75064336"
                           z3="4.19899"
                           zFract="0.18897345"/>
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                           id="a26"
                           x3="0.01242"
                           xFract="0.00147156"
                           y3="-0.00541"
                           yFract="-0.000641"
                           z3="6.40852"
                           zFract="0.28841224"/>
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                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.10017"
                           xFract="0.24883531"
                           y3="4.22373"
                           yFract="0.50044194"
                           z3="4.23808"
                           zFract="0.19073267"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.23191"
                           xFract="0.50141114"
                           y3="2.09899"
                           yFract="0.2486955"
                           z3="4.26417"
                           zFract="0.19190684"/>
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                           id="a31"
                           x3="-0.01037"
                           xFract="-0.00122867"
                           y3="6.34274"
                           yFract="0.75150948"
                           z3="4.25219"
                           zFract="0.19136769"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.35708"
                           xFract="0.75320853"
                           y3="4.13874"
                           yFract="0.49037204"
                           z3="8.51233"
                           zFract="0.38309316"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a35"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a36"
                           x3="4.16602"
                           xFract="0.49360427"
                           y3="6.3358"
                           yFract="0.7506872"
                           z3="8.52682"
                           zFract="0.38374527"/>
                     <atom elementType="Zn"
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                           x3="2.07729"
                           xFract="0.24612441"
                           y3="0.02439"
                           yFract="0.00288981"
                           z3="8.57164"
                           zFract="0.38576238"/>
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                           x3="4.22173"
                           xFract="0.50020498"
                           y3="0.00811"
                           yFract="0.0009609"
                           z3="6.38663"
                           zFract="0.28742709"/>
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                           x3="0.01757"
                           xFract="0.00208175"
                           y3="2.0889"
                           yFract="0.2475"
                           z3="4.26211"
                           zFract="0.19181413"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a41"
                           x3="4.22356"
                           xFract="0.5004218"
                           y3="4.20676"
                           yFract="0.49843128"
                           z3="6.34975"
                           zFract="0.28576733"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.0042891"
                           y3="2.22002"
                           yFract="0.26303555"
                           z3="6.50726"
                           zFract="0.29285599"/>
                     <atom elementType="O"
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.24053199"
                           y3="-0.01214"
                           yFract="-0.00143839"
                           z3="6.40574"
                           zFract="0.28828713"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.01476777"
                           y3="-0.00865"
                           yFract="-0.00102488"
                           z3="4.15974"
                           zFract="0.18720702"/>
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                           xFract="0.00125948"
                           y3="0.00918"
                           yFract="0.00108768"
                           z3="8.91624"
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                     <bond atomRefs2="a25 a70" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a27 a72" order="S"/>
                     <bond atomRefs2="a27 a76" order="S"/>
                     <bond atomRefs2="a27 a79" order="S"/>
                     <bond atomRefs2="a27 a69" order="S"/>
                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a28 a65" order="S"/>
                     <bond atomRefs2="a28 a70" order="S"/>
                     <bond atomRefs2="a28 a50" order="S"/>
                     <bond atomRefs2="a29 a69" order="S"/>
                     <bond atomRefs2="a29 a64" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a29 a76" order="S"/>
                     <bond atomRefs2="a30 a60" order="S"/>
                     <bond atomRefs2="a30 a57" order="S"/>
                     <bond atomRefs2="a30 a52" order="S"/>
                     <bond atomRefs2="a30 a77" order="S"/>
                     <bond atomRefs2="a30 a50" order="S"/>
                     <bond atomRefs2="a31 a67" order="S"/>
                     <bond atomRefs2="a31 a70" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a32 a70" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a34 a79" order="S"/>
                     <bond atomRefs2="a34 a74" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a55" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a65" 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="6.36397"
                           xFract="0.75402488"
                           y3="6.36716"
                           yFract="0.75440284"
                           z3="10.16273"
                           zFract="0.45736859"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.33561"
                           xFract="0.75066469"
                           y3="4.20446"
                           yFract="0.49815877"
                           z3="4.24388"
                           zFract="0.1909937"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.03178"
                           xFract="0.0037654"
                           y3="2.01958"
                           yFract="0.23928673"
                           z3="8.52333"
                           zFract="0.38358821"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.21106"
                           xFract="0.49894076"
                           y3="2.09525"
                           yFract="0.24825237"
                           z3="8.53039"
                           zFract="0.38390594"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.10958"
                           xFract="0.24995024"
                           y3="2.10302"
                           yFract="0.24917299"
                           z3="6.4066"
                           zFract="0.28832583"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.34045"
                           xFract="0.75123815"
                           y3="0.00011"
                           yFract="0.00001303"
                           z3="4.23481"
                           zFract="0.19058551"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.01477"
                           xFract="-0.00175"
                           y3="4.22539"
                           yFract="0.50063863"
                           z3="6.43145"
                           zFract="0.28944419"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.06012"
                           xFract="0.00712322"
                           y3="6.40081"
                           yFract="0.75838981"
                           z3="8.58879"
                           zFract="0.3865342"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.35575"
                           xFract="0.75305095"
                           y3="2.08804"
                           yFract="0.2473981"
                           z3="6.43966"
                           zFract="0.28981368"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.37225"
                           xFract="0.75500592"
                           y3="0.04999"
                           yFract="0.00592299"
                           z3="8.55612"
                           zFract="0.38506391"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.06109"
                           xFract="0.24420498"
                           y3="6.34209"
                           yFract="0.75143246"
                           z3="6.36099"
                           zFract="0.28627318"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.07258"
                           xFract="0.24556635"
                           y3="4.19736"
                           yFract="0.49731754"
                           z3="8.45994"
                           zFract="0.38073537"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.35141"
                           xFract="0.75253673"
                           y3="6.32162"
                           yFract="0.74900711"
                           z3="6.30946"
                           zFract="0.2839541"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.09584"
                           xFract="0.24832227"
                           y3="-0.00633"
                           yFract="-0.00075"
                           z3="4.2496"
                           zFract="0.19125113"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.22357"
                           xFract="0.50042299"
                           y3="6.33617"
                           yFract="0.75073104"
                           z3="4.19996"
                           zFract="0.1890171"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.01245"
                           xFract="0.00147512"
                           y3="-0.00452"
                           yFract="-0.00053555"
                           z3="6.41223"
                           zFract="0.28857921"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.10002"
                           xFract="0.24881754"
                           y3="4.22423"
                           yFract="0.50050118"
                           z3="4.24052"
                           zFract="0.19084248"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2339"
                           xFract="0.50164692"
                           y3="2.0992"
                           yFract="0.24872038"
                           z3="4.26542"
                           zFract="0.1919631"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="-0.0111"
                           xFract="-0.00131517"
                           y3="6.34329"
                           yFract="0.75157464"
                           z3="4.25369"
                           zFract="0.19143519"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.35689"
                           xFract="0.75318602"
                           y3="4.13876"
                           yFract="0.49037441"
                           z3="8.51544"
                           zFract="0.38323312"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.16835"
                           xFract="0.49388033"
                           y3="6.33629"
                           yFract="0.75074526"
                           z3="8.52971"
                           zFract="0.38387534"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.07847"
                           xFract="0.24626422"
                           y3="0.02704"
                           yFract="0.00320379"
                           z3="8.57665"
                           zFract="0.38598785"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.22158"
                           xFract="0.5001872"
                           y3="0.00957"
                           yFract="0.00113389"
                           z3="6.39109"
                           zFract="0.28762781"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.01814"
                           xFract="0.00214929"
                           y3="2.08896"
                           yFract="0.24750711"
                           z3="4.26316"
                           zFract="0.19186139"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.22487"
                           xFract="0.50057701"
                           y3="4.20667"
                           yFract="0.49842062"
                           z3="6.35416"
                           zFract="0.2859658"/>
                     <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="0.03628"
                           xFract="0.00429858"
                           y3="2.21875"
                           yFract="0.26288507"
                           z3="6.51102"
                           zFract="0.2930252"/>
                     <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="2.02927"
                           xFract="0.24043483"
                           y3="-0.01131"
                           yFract="-0.00134005"
                           z3="6.40987"
                           zFract="0.288473"/>
                     <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="-0.12391"
                           xFract="-0.01468128"
                           y3="-0.00833"
                           yFract="-0.00098697"
                           z3="4.1594"
                           zFract="0.18719172"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.01128"
                           xFract="0.00133649"
                           y3="0.00944"
                           yFract="0.00111848"
                           z3="8.91869"
                           zFract="0.40138119"/>
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                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.0790"
                           xFract="0.24632701"
                           y3="2.07668"
                           yFract="0.24605213"
                           z3="4.31345"
                           zFract="0.19412466"/>
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                           xFract="0.25240166"
                           y3="2.14912"
                           yFract="0.25463507"
                           z3="8.54814"
                           zFract="0.38470477"/>
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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="0.49882464"
                           y3="2.09595"
                           yFract="0.24833531"
                           z3="6.48212"
                           zFract="0.29172457"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.76233768"
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                           yFract="0.00579384"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.00592536"
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                           xFract="0.7500"
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                           yFract="0.2500"
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                           xFract="0.75647749"
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                           yFract="0.24647867"
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                           xFract="0.74983294"
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                           yFract="0.24628081"
                           z3="8.4898"
                           zFract="0.38207921"/>
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="-0.01135308"
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                           yFract="0.7420782"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.24597512"
                           y3="4.24218"
                           yFract="0.50262796"
                           z3="6.37915"
                           zFract="0.28709046"/>
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                           xFract="0.0000"
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                           yFract="0.5000"
                           z3="0.0000"
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                           xFract="-0.01296919"
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                           xFract="0.2500"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.59">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.75400948"
                           y3="6.36698"
                           yFract="0.75438152"
                           z3="10.16208"
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                           xFract="0.75076422"
                           y3="4.20412"
                           yFract="0.49811848"
                           z3="4.2440"
                           zFract="0.1909991"/>
                     <atom elementType="Ni"
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                           x3="0.03211"
                           xFract="0.0038045"
                           y3="2.01992"
                           yFract="0.23932701"
                           z3="8.52442"
                           zFract="0.38363726"/>
                     <atom elementType="Ni"
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                           x3="4.21086"
                           xFract="0.49891706"
                           y3="2.09533"
                           yFract="0.24826185"
                           z3="8.53184"
                           zFract="0.3839712"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.24996801"
                           y3="2.10337"
                           yFract="0.24921445"
                           z3="6.40664"
                           zFract="0.28832763"/>
                     <atom elementType="Ni"
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                           xFract="0.75131161"
                           y3="0.0007"
                           yFract="0.00008294"
                           z3="4.23538"
                           zFract="0.19061116"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.0149"
                           xFract="-0.0017654"
                           y3="4.22551"
                           yFract="0.50065284"
                           z3="6.43216"
                           zFract="0.28947615"/>
                     <atom elementType="Ni"
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                           xFract="0.00714929"
                           y3="6.40086"
                           yFract="0.75839573"
                           z3="8.58997"
                           zFract="0.38658731"/>
                     <atom elementType="Ni"
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                           x3="6.3559"
                           xFract="0.75306872"
                           y3="2.08785"
                           yFract="0.24737559"
                           z3="6.4374"
                           zFract="0.28971197"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="6.37266"
                           xFract="0.7550545"
                           y3="0.05007"
                           yFract="0.00593246"
                           z3="8.55515"
                           zFract="0.38502025"/>
                     <atom elementType="Mg"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.06136"
                           xFract="0.24423697"
                           y3="6.3420"
                           yFract="0.7514218"
                           z3="6.36184"
                           zFract="0.28631143"/>
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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="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.07226"
                           xFract="0.24552844"
                           y3="4.19822"
                           yFract="0.49741943"
                           z3="8.46119"
                           zFract="0.38079163"/>
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                           x3="6.35208"
                           xFract="0.75261611"
                           y3="6.32174"
                           yFract="0.74902133"
                           z3="6.30967"
                           zFract="0.28396355"/>
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                           xFract="0.24830569"
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                           yFract="-0.00072512"
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                           zFract="0.19126688"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                           xFract="0.50042891"
                           y3="6.33662"
                           yFract="0.75078436"
                           z3="4.20004"
                           zFract="0.1890207"/>
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                           xFract="0.00146801"
                           y3="-0.00412"
                           yFract="-0.00048815"
                           z3="6.41297"
                           zFract="0.28861251"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.10014"
                           xFract="0.24883175"
                           y3="4.22372"
                           yFract="0.50044076"
                           z3="4.24099"
                           zFract="0.19086364"/>
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                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.23463"
                           xFract="0.50173341"
                           y3="2.09939"
                           yFract="0.24874289"
                           z3="4.26581"
                           zFract="0.19198065"/>
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                           x3="-0.01171"
                           xFract="-0.00138744"
                           y3="6.3432"
                           yFract="0.75156398"
                           z3="4.25419"
                           zFract="0.1914577"/>
                     <atom elementType="Zn"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75327844"
                           y3="4.13904"
                           yFract="0.49040758"
                           z3="8.51585"
                           zFract="0.38325158"/>
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                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           xFract="0.49383649"
                           y3="6.33633"
                           yFract="0.75075"
                           z3="8.52956"
                           zFract="0.38386859"/>
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                           xFract="0.24626659"
                           y3="0.02734"
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                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a55" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
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                     <bond atomRefs2="a39 a43" order="S"/>
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                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
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                     <bond atomRefs2="a41 a65" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.61">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="6.36377"
                           xFract="0.75400118"
                           y3="6.36689"
                           yFract="0.75437085"
                           z3="10.16174"
                           zFract="0.45732403"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.33691"
                           xFract="0.75081872"
                           y3="4.20393"
                           yFract="0.49809597"
                           z3="4.24407"
                           zFract="0.19100225"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.03228"
                           xFract="0.00382464"
                           y3="2.0201"
                           yFract="0.23934834"
                           z3="8.52501"
                           zFract="0.38366382"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.21075"
                           xFract="0.49890403"
                           y3="2.09536"
                           yFract="0.2482654"
                           z3="8.53262"
                           zFract="0.3840063"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.10982"
                           xFract="0.24997867"
                           y3="2.10357"
                           yFract="0.24923815"
                           z3="6.40665"
                           zFract="0.28832808"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3414"
                           xFract="0.75135071"
                           y3="0.00102"
                           yFract="0.00012085"
                           z3="4.23569"
                           zFract="0.19062511"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.01496"
                           xFract="-0.00177251"
                           y3="4.22557"
                           yFract="0.50065995"
                           z3="6.43254"
                           zFract="0.28949325"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.06045"
                           xFract="0.00716232"
                           y3="6.40088"
                           yFract="0.7583981"
                           z3="8.59061"
                           zFract="0.38661611"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.35598"
                           xFract="0.7530782"
                           y3="2.08774"
                           yFract="0.24736256"
                           z3="6.43618"
                           zFract="0.28965707"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.37287"
                           xFract="0.75507938"
                           y3="0.05011"
                           yFract="0.0059372"
                           z3="8.55462"
                           zFract="0.3849964"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.0615"
                           xFract="0.24425355"
                           y3="6.34195"
                           yFract="0.75141588"
                           z3="6.3623"
                           zFract="0.28633213"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.07208"
                           xFract="0.24550711"
                           y3="4.19868"
                           yFract="0.49747393"
                           z3="8.46186"
                           zFract="0.38082178"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.35243"
                           xFract="0.75265758"
                           y3="6.32181"
                           yFract="0.74902962"
                           z3="6.30979"
                           zFract="0.28396895"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.09563"
                           xFract="0.24829739"
                           y3="-0.00601"
                           yFract="-0.00071209"
                           z3="4.25014"
                           zFract="0.19127543"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.22364"
                           xFract="0.50043128"
                           y3="6.33686"
                           yFract="0.7508128"
                           z3="4.20008"
                           zFract="0.1890225"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.01236"
                           xFract="0.00146445"
                           y3="-0.00391"
                           yFract="-0.00046327"
                           z3="6.41337"
                           zFract="0.28863051"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1002"
                           xFract="0.24883886"
                           y3="4.22345"
                           yFract="0.50040877"
                           z3="4.24124"
                           zFract="0.19087489"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.23503"
                           xFract="0.50178081"
                           y3="2.09949"
                           yFract="0.24875474"
                           z3="4.26602"
                           zFract="0.1919901"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="-0.01205"
                           xFract="-0.00142773"
                           y3="6.34315"
                           yFract="0.75155806"
                           z3="4.25446"
                           zFract="0.19146985"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.35809"
                           xFract="0.7533282"
                           y3="4.13918"
                           yFract="0.49042417"
                           z3="8.51607"
                           zFract="0.38326148"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.16777"
                           xFract="0.49381161"
                           y3="6.33634"
                           yFract="0.75075118"
                           z3="8.52948"
                           zFract="0.38386499"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.0785"
                           xFract="0.24626777"
                           y3="0.0275"
                           yFract="0.00325829"
                           z3="8.57826"
                           zFract="0.38606031"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.22156"
                           xFract="0.50018483"
                           y3="0.01019"
                           yFract="0.00120735"
                           z3="6.39223"
                           zFract="0.28767912"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.01745"
                           xFract="0.00206754"
                           y3="2.08958"
                           yFract="0.24758057"
                           z3="4.26311"
                           zFract="0.19185914"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.22497"
                           xFract="0.50058886"
                           y3="4.20703"
                           yFract="0.49846327"
                           z3="6.35482"
                           zFract="0.2859955"/>
                     <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="0.03633"
                           xFract="0.0043045"
                           y3="2.2190"
                           yFract="0.26291469"
                           z3="6.5113"
                           zFract="0.2930378"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a45"
                           x3="2.02932"
                           xFract="0.24044076"
                           y3="-0.01128"
                           yFract="-0.00133649"
                           z3="6.41205"
                           zFract="0.28857111"/>
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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="-0.01470498"
                           y3="-0.00814"
                           yFract="-0.00096445"
                           z3="4.15895"
                           zFract="0.18717147"/>
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                           x3="0.01095"
                           xFract="0.00129739"
                           y3="0.00934"
                           yFract="0.00110664"
                           z3="8.91918"
                           zFract="0.40140324"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24642062"
                           y3="2.07605"
                           yFract="0.24597749"
                           z3="4.31467"
                           zFract="0.19417957"/>
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                           xFract="0.25236611"
                           y3="2.14833"
                           yFract="0.25454147"
                           z3="8.55164"
                           zFract="0.38486229"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49878555"
                           y3="2.09615"
                           yFract="0.248359"
                           z3="6.48365"
                           zFract="0.29179343"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.76228199"
                           y3="0.04912"
                           yFract="0.00581991"
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                           zFract="0.2910468"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.51572156"
                           y3="0.05056"
                           yFract="0.00599052"
                           z3="4.25824"
                           zFract="0.19163996"/>
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                           xFract="0.50166469"
                           y3="-0.0244"
                           yFract="-0.002891"
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                           zFract="0.38612241"/>
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a65" 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="6.36382"
                           xFract="0.75400711"
                           y3="6.36636"
                           yFract="0.75430806"
                           z3="10.16414"
                           zFract="0.45743204"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.33737"
                           xFract="0.75087322"
                           y3="4.2037"
                           yFract="0.49806872"
                           z3="4.24419"
                           zFract="0.19100765"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.03242"
                           xFract="0.00384123"
                           y3="2.02038"
                           yFract="0.23938152"
                           z3="8.52621"
                           zFract="0.38371782"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.21081"
                           xFract="0.49891114"
                           y3="2.09543"
                           yFract="0.2482737"
                           z3="8.53416"
                           zFract="0.38407561"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.11006"
                           xFract="0.25000711"
                           y3="2.10391"
                           yFract="0.24927844"
                           z3="6.40678"
                           zFract="0.28833393"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.34194"
                           xFract="0.75141469"
                           y3="0.00158"
                           yFract="0.0001872"
                           z3="4.23635"
                           zFract="0.19065482"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.0151"
                           xFract="-0.0017891"
                           y3="4.22552"
                           yFract="0.50065403"
                           z3="6.43333"
                           zFract="0.2895288"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.06073"
                           xFract="0.0071955"
                           y3="6.40101"
                           yFract="0.75841351"
                           z3="8.59206"
                           zFract="0.38668137"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.35602"
                           xFract="0.75308294"
                           y3="2.08767"
                           yFract="0.24735427"
                           z3="6.43462"
                           zFract="0.28958686"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.37337"
                           xFract="0.75513863"
                           y3="0.05022"
                           yFract="0.00595024"
                           z3="8.55354"
                           zFract="0.38494779"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.06179"
                           xFract="0.24428791"
                           y3="6.34187"
                           yFract="0.7514064"
                           z3="6.36313"
                           zFract="0.28636949"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.07179"
                           xFract="0.24547275"
                           y3="4.19958"
                           yFract="0.49758057"
                           z3="8.4634"
                           zFract="0.38089109"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.35305"
                           xFract="0.75273104"
                           y3="6.32195"
                           yFract="0.74904621"
                           z3="6.30993"
                           zFract="0.28397525"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.09554"
                           xFract="0.24828673"
                           y3="-0.00574"
                           yFract="-0.00068009"
                           z3="4.25065"
                           zFract="0.19129838"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.22376"
                           xFract="0.5004455"
                           y3="6.33739"
                           yFract="0.75087559"
                           z3="4.20015"
                           zFract="0.18902565"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.01235"
                           xFract="0.00146327"
                           y3="-0.00345"
                           yFract="-0.00040877"
                           z3="6.41414"
                           zFract="0.28866517"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.10039"
                           xFract="0.24886137"
                           y3="4.22279"
                           yFract="0.50033057"
                           z3="4.2418"
                           zFract="0.19090009"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.23573"
                           xFract="0.50186374"
                           y3="2.09974"
                           yFract="0.24878436"
                           z3="4.26641"
                           zFract="0.19200765"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="-0.01266"
                           xFract="-0.0015"
                           y3="6.34305"
                           yFract="0.75154621"
                           z3="4.25504"
                           zFract="0.19149595"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.35876"
                           xFract="0.75340758"
                           y3="4.13925"
                           yFract="0.49043246"
                           z3="8.51645"
                           zFract="0.38327858"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.16737"
                           xFract="0.49376422"
                           y3="6.33647"
                           yFract="0.75076659"
                           z3="8.52927"
                           zFract="0.38385554"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.0785"
                           xFract="0.24626777"
                           y3="0.02773"
                           yFract="0.00328555"
                           z3="8.57941"
                           zFract="0.38611206"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.22148"
                           xFract="0.50017536"
                           y3="0.01058"
                           yFract="0.00125355"
                           z3="6.39298"
                           zFract="0.28771287"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.01705"
                           xFract="0.00202014"
                           y3="2.09004"
                           yFract="0.24763507"
                           z3="4.2630"
                           zFract="0.19185419"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.22503"
                           xFract="0.50059597"
                           y3="4.20731"
                           yFract="0.49849645"
                           z3="6.35524"
                           zFract="0.2860144"/>
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                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.03642"
                           xFract="0.00431517"
                           y3="2.21932"
                           yFract="0.26295261"
                           z3="6.51138"
                           zFract="0.2930414"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a45"
                           x3="2.0294"
                           xFract="0.24045024"
                           y3="-0.01141"
                           yFract="-0.0013519"
                           z3="6.41352"
                           zFract="0.28863726"/>
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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="-0.01470853"
                           y3="-0.00791"
                           yFract="-0.0009372"
                           z3="4.15877"
                           zFract="0.18716337"/>
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                           xFract="0.00127962"
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                           yFract="0.00108294"
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                           xFract="0.2500"
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                           z3="0.0000"
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                     <bond atomRefs2="a40 a52" 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.64">
                  <crystal>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="6.36381"
                           xFract="0.75400592"
                           y3="6.36641"
                           yFract="0.75431398"
                           z3="10.16389"
                           zFract="0.45742079"/>
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                           x3="6.33732"
                           xFract="0.7508673"
                           y3="4.20372"
                           yFract="0.49807109"
                           z3="4.24418"
                           zFract="0.1910072"/>
                     <atom elementType="Ni"
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                           x3="0.03241"
                           xFract="0.00384005"
                           y3="2.02035"
                           yFract="0.23937796"
                           z3="8.52609"
                           zFract="0.38371242"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2108"
                           xFract="0.49890995"
                           y3="2.09542"
                           yFract="0.24827251"
                           z3="8.5340"
                           zFract="0.38406841"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.11003"
                           xFract="0.25000355"
                           y3="2.10388"
                           yFract="0.24927488"
                           z3="6.40677"
                           zFract="0.28833348"/>
                     <atom elementType="Ni"
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                           x3="6.34188"
                           xFract="0.75140758"
                           y3="0.00152"
                           yFract="0.00018009"
                           z3="4.23629"
                           zFract="0.19065212"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.01509"
                           xFract="-0.00178791"
                           y3="4.22552"
                           yFract="0.50065403"
                           z3="6.43325"
                           zFract="0.2895252"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0607"
                           xFract="0.00719194"
                           y3="6.40099"
                           yFract="0.75841114"
                           z3="8.5919"
                           zFract="0.38667417"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.35602"
                           xFract="0.75308294"
                           y3="2.08768"
                           yFract="0.24735545"
                           z3="6.43478"
                           zFract="0.28959406"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.37332"
                           xFract="0.7551327"
                           y3="0.05021"
                           yFract="0.00594905"
                           z3="8.55365"
                           zFract="0.38495275"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.06176"
                           xFract="0.24428436"
                           y3="6.34187"
                           yFract="0.7514064"
                           z3="6.36305"
                           zFract="0.28636589"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.07182"
                           xFract="0.2454763"
                           y3="4.19949"
                           yFract="0.49756991"
                           z3="8.46324"
                           zFract="0.38088389"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.35299"
                           xFract="0.75272393"
                           y3="6.32194"
                           yFract="0.74904502"
                           z3="6.30992"
                           zFract="0.2839748"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.09555"
                           xFract="0.24828791"
                           y3="-0.00577"
                           yFract="-0.00068365"
                           z3="4.2506"
                           zFract="0.19129613"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.22375"
                           xFract="0.50044431"
                           y3="6.33733"
                           yFract="0.75086848"
                           z3="4.20015"
                           zFract="0.18902565"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.01235"
                           xFract="0.00146327"
                           y3="-0.0035"
                           yFract="-0.00041469"
                           z3="6.41406"
                           zFract="0.28866157"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.10037"
                           xFract="0.248859"
                           y3="4.22286"
                           yFract="0.50033886"
                           z3="4.24175"
                           zFract="0.19089784"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.23565"
                           xFract="0.50185427"
                           y3="2.09972"
                           yFract="0.24878199"
                           z3="4.26637"
                           zFract="0.19200585"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="-0.01259"
                           xFract="-0.00149171"
                           y3="6.34306"
                           yFract="0.75154739"
                           z3="4.25498"
                           zFract="0.19149325"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.35869"
                           xFract="0.75339929"
                           y3="4.13924"
                           yFract="0.49043128"
                           z3="8.51641"
                           zFract="0.38327678"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.16741"
                           xFract="0.49376896"
                           y3="6.33645"
                           yFract="0.75076422"
                           z3="8.52929"
                           zFract="0.38385644"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.0785"
                           xFract="0.24626777"
                           y3="0.02771"
                           yFract="0.00328318"
                           z3="8.57929"
                           zFract="0.38610666"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.22149"
                           xFract="0.50017654"
                           y3="0.01054"
                           yFract="0.00124882"
                           z3="6.3929"
                           zFract="0.28770927"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.01709"
                           xFract="0.00202488"
                           y3="2.08999"
                           yFract="0.24762915"
                           z3="4.26301"
                           zFract="0.19185464"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.22502"
                           xFract="0.50059479"
                           y3="4.20728"
                           yFract="0.49849289"
                           z3="6.35519"
                           zFract="0.28601215"/>
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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="0.03641"
                           xFract="0.00431398"
                           y3="2.21928"
                           yFract="0.26294787"
                           z3="6.51137"
                           zFract="0.29304095"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a45"
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                           xFract="0.24044905"
                           y3="-0.0114"
                           yFract="-0.00135071"
                           z3="6.41337"
                           zFract="0.28863051"/>
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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="-0.01470853"
                           y3="-0.00793"
                           yFract="-0.00093957"
                           z3="4.15879"
                           zFract="0.18716427"/>
                     <atom elementType="O"
                           id="a48"
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                     <bond atomRefs2="a25 a80" order="S"/>
                     <bond atomRefs2="a25 a72" order="S"/>
                     <bond atomRefs2="a25 a70" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a27 a72" order="S"/>
                     <bond atomRefs2="a27 a76" order="S"/>
                     <bond atomRefs2="a27 a79" order="S"/>
                     <bond atomRefs2="a27 a69" order="S"/>
                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a28 a65" order="S"/>
                     <bond atomRefs2="a28 a70" order="S"/>
                     <bond atomRefs2="a28 a50" order="S"/>
                     <bond atomRefs2="a29 a69" order="S"/>
                     <bond atomRefs2="a29 a64" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a29 a76" order="S"/>
                     <bond atomRefs2="a30 a60" order="S"/>
                     <bond atomRefs2="a30 a57" order="S"/>
                     <bond atomRefs2="a30 a52" order="S"/>
                     <bond atomRefs2="a30 a77" order="S"/>
                     <bond atomRefs2="a30 a50" order="S"/>
                     <bond atomRefs2="a31 a67" order="S"/>
                     <bond atomRefs2="a31 a70" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a32 a70" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a34 a79" order="S"/>
                     <bond atomRefs2="a34 a74" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a55" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.66">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.36381"
                           xFract="0.75400592"
                           y3="6.36645"
                           yFract="0.75431872"
                           z3="10.16373"
                           zFract="0.45741359"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.33729"
                           xFract="0.75086374"
                           y3="4.20374"
                           yFract="0.49807346"
                           z3="4.24417"
                           zFract="0.19100675"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0324"
                           xFract="0.00383886"
                           y3="2.02033"
                           yFract="0.23937559"
                           z3="8.5260"
                           zFract="0.38370837"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2108"
                           xFract="0.49890995"
                           y3="2.09542"
                           yFract="0.24827251"
                           z3="8.53389"
                           zFract="0.38406346"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.11002"
                           xFract="0.25000237"
                           y3="2.10385"
                           yFract="0.24927133"
                           z3="6.40676"
                           zFract="0.28833303"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.34185"
                           xFract="0.75140403"
                           y3="0.00148"
                           yFract="0.00017536"
                           z3="4.23624"
                           zFract="0.19064986"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.01508"
                           xFract="-0.00178673"
                           y3="4.22553"
                           yFract="0.50065521"
                           z3="6.4332"
                           zFract="0.28952295"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.06068"
                           xFract="0.00718957"
                           y3="6.40099"
                           yFract="0.75841114"
                           z3="8.5918"
                           zFract="0.38666967"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.35602"
                           xFract="0.75308294"
                           y3="2.08768"
                           yFract="0.24735545"
                           z3="6.43489"
                           zFract="0.28959901"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.37329"
                           xFract="0.75512915"
                           y3="0.0502"
                           yFract="0.00594787"
                           z3="8.55373"
                           zFract="0.38495635"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.06174"
                           xFract="0.24428199"
                           y3="6.34188"
                           yFract="0.75140758"
                           z3="6.36299"
                           zFract="0.28636319"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.07184"
                           xFract="0.24547867"
                           y3="4.19942"
                           yFract="0.49756161"
                           z3="8.46313"
                           zFract="0.38087894"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.35294"
                           xFract="0.75271801"
                           y3="6.32193"
                           yFract="0.74904384"
                           z3="6.30991"
                           zFract="0.28397435"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.09555"
                           xFract="0.24828791"
                           y3="-0.00579"
                           yFract="-0.00068602"
                           z3="4.25056"
                           zFract="0.19129433"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.22374"
                           xFract="0.50044313"
                           y3="6.33729"
                           yFract="0.75086374"
                           z3="4.20014"
                           zFract="0.1890252"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.01235"
                           xFract="0.00146327"
                           y3="-0.00353"
                           yFract="-0.00041825"
                           z3="6.41401"
                           zFract="0.28865932"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.10036"
                           xFract="0.24885782"
                           y3="4.22291"
                           yFract="0.50034479"
                           z3="4.24171"
                           zFract="0.19089604"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2356"
                           xFract="0.50184834"
                           y3="2.0997"
                           yFract="0.24877962"
                           z3="4.26634"
                           zFract="0.1920045"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="-0.01255"
                           xFract="-0.00148697"
                           y3="6.34306"
                           yFract="0.75154739"
                           z3="4.25494"
                           zFract="0.19149145"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.35865"
                           xFract="0.75339455"
                           y3="4.13924"
                           yFract="0.49043128"
                           z3="8.51638"
                           zFract="0.38327543"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.16744"
                           xFract="0.49377251"
                           y3="6.33644"
                           yFract="0.75076303"
                           z3="8.52931"
                           zFract="0.38385734"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.0785"
                           xFract="0.24626777"
                           y3="0.02769"
                           yFract="0.00328081"
                           z3="8.57921"
                           zFract="0.38610306"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.22149"
                           xFract="0.50017654"
                           y3="0.01051"
                           yFract="0.00124526"
                           z3="6.39285"
                           zFract="0.28770702"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.01712"
                           xFract="0.00202844"
                           y3="2.08996"
                           yFract="0.24762559"
                           z3="4.26302"
                           zFract="0.19185509"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.22502"
                           xFract="0.50059479"
                           y3="4.20726"
                           yFract="0.49849052"
                           z3="6.35516"
                           zFract="0.2860108"/>
                     <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="0.0364"
                           xFract="0.0043128"
                           y3="2.21926"
                           yFract="0.2629455"
                           z3="6.51136"
                           zFract="0.2930405"/>
                     <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="2.02939"
                           xFract="0.24044905"
                           y3="-0.01139"
                           yFract="-0.00134953"
                           z3="6.41326"
                           zFract="0.28862556"/>
                     <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="-0.12414"
                           xFract="-0.01470853"
                           y3="-0.00795"
                           yFract="-0.00094194"
                           z3="4.1588"
                           zFract="0.18716472"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.01083"
                           xFract="0.00128318"
                           y3="0.00917"
                           yFract="0.00108649"
                           z3="8.91938"
                           zFract="0.40141224"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24647393"
                           y3="2.07576"
                           yFract="0.24594313"
                           z3="4.31527"
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                           xFract="0.25234242"
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                           zFract="0.38495995"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.49875237"
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                           xFract="0.7500"
                           y3="0.0000"
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                           xFract="0.74995853"
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                           xFract="0.0000"
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                           xFract="0.2500"
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                           yFract="0.5000"
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                           x3="2.07722"
                           xFract="0.24611611"
                           y3="4.24179"
                           yFract="0.50258175"
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                           xFract="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.67">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.75400711"
                           y3="6.3664"
                           yFract="0.7543128"
                           z3="10.16375"
                           zFract="0.45741449"/>
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                           xFract="0.75084597"
                           y3="4.20378"
                           yFract="0.4980782"
                           z3="4.24419"
                           zFract="0.19100765"/>
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                           x3="0.03236"
                           xFract="0.00383412"
                           y3="2.02034"
                           yFract="0.23937678"
                           z3="8.52615"
                           zFract="0.38371512"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.21091"
                           xFract="0.49892299"
                           y3="2.09543"
                           yFract="0.2482737"
                           z3="8.53407"
                           zFract="0.38407156"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.25000829"
                           y3="2.10387"
                           yFract="0.2492737"
                           z3="6.40686"
                           zFract="0.28833753"/>
                     <atom elementType="Ni"
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                           x3="6.34183"
                           xFract="0.75140166"
                           y3="0.00149"
                           yFract="0.00017654"
                           z3="4.23632"
                           zFract="0.19065347"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.01508"
                           xFract="-0.00178673"
                           y3="4.22546"
                           yFract="0.50064692"
                           z3="6.43331"
                           zFract="0.2895279"/>
                     <atom elementType="Ni"
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                           x3="0.06072"
                           xFract="0.00719431"
                           y3="6.40105"
                           yFract="0.75841825"
                           z3="8.59202"
                           zFract="0.38667957"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.35597"
                           xFract="0.75307701"
                           y3="2.08777"
                           yFract="0.24736611"
                           z3="6.43524"
                           zFract="0.28961476"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.37336"
                           xFract="0.75513744"
                           y3="0.05022"
                           yFract="0.00595024"
                           z3="8.55363"
                           zFract="0.38495185"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.06177"
                           xFract="0.24428555"
                           y3="6.34188"
                           yFract="0.75140758"
                           z3="6.36302"
                           zFract="0.28636454"/>
                     <atom elementType="Mg"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.07184"
                           xFract="0.24547867"
                           y3="4.19948"
                           yFract="0.49756872"
                           z3="8.46341"
                           zFract="0.38089154"/>
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                           x3="6.35296"
                           xFract="0.75272038"
                           y3="6.32194"
                           yFract="0.74904502"
                           z3="6.3099"
                           zFract="0.2839739"/>
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                           xFract="0.2482891"
                           y3="-0.00576"
                           yFract="-0.00068246"
                           z3="4.25067"
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                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50044905"
                           y3="6.33737"
                           yFract="0.75087322"
                           z3="4.20015"
                           zFract="0.18902565"/>
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                           x3="0.01238"
                           xFract="0.00146682"
                           y3="-0.00346"
                           yFract="-0.00040995"
                           z3="6.41411"
                           zFract="0.28866382"/>
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                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.10041"
                           xFract="0.24886374"
                           y3="4.22281"
                           yFract="0.50033294"
                           z3="4.2418"
                           zFract="0.19090009"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a30"
                           x3="4.23564"
                           xFract="0.50185308"
                           y3="2.09975"
                           yFract="0.24878555"
                           z3="4.26638"
                           zFract="0.1920063"/>
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                           x3="-0.01258"
                           xFract="-0.00149052"
                           y3="6.34306"
                           yFract="0.75154739"
                           z3="4.25501"
                           zFract="0.1914946"/>
                     <atom elementType="Zn"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.35862"
                           xFract="0.753391"
                           y3="4.13913"
                           yFract="0.49041825"
                           z3="8.51641"
                           zFract="0.38327678"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49377133"
                           y3="6.3365"
                           yFract="0.75077014"
                           z3="8.52928"
                           zFract="0.38385599"/>
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                     <bond atomRefs2="a12 a56" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a46" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a66" order="S"/>
                     <bond atomRefs2="a14 a61" order="S"/>
                     <bond atomRefs2="a14 a55" order="S"/>
                     <bond atomRefs2="a14 a58" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a46" order="S"/>
                     <bond atomRefs2="a15 a56" order="S"/>
                     <bond atomRefs2="a16 a62" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a66" order="S"/>
                     <bond atomRefs2="a16 a69" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a17 a70" order="S"/>
                     <bond atomRefs2="a17 a71" order="S"/>
                     <bond atomRefs2="a17 a65" order="S"/>
                     <bond atomRefs2="a17 a63" order="S"/>
                     <bond atomRefs2="a17 a73" order="S"/>
                     <bond atomRefs2="a18 a66" order="S"/>
                     <bond atomRefs2="a18 a62" order="S"/>
                     <bond atomRefs2="a18 a64" order="S"/>
                     <bond atomRefs2="a18 a67" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a76" order="S"/>
                     <bond atomRefs2="a19 a72" order="S"/>
                     <bond atomRefs2="a19 a74" order="S"/>
                     <bond atomRefs2="a19 a77" order="S"/>
                     <bond atomRefs2="a19 a52" order="S"/>
                     <bond atomRefs2="a19 a64" order="S"/>
                     <bond atomRefs2="a20 a42" order="S"/>
                     <bond atomRefs2="a20 a47" order="S"/>
                     <bond atomRefs2="a20 a46" order="S"/>
                     <bond atomRefs2="a20 a44" order="S"/>
                     <bond atomRefs2="a21 a71" order="S"/>
                     <bond atomRefs2="a21 a65" order="S"/>
                     <bond atomRefs2="a21 a68" order="S"/>
                     <bond atomRefs2="a21 a51" order="S"/>
                     <bond atomRefs2="a21 a78" order="S"/>
                     <bond atomRefs2="a22 a73" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a23 a45" order="S"/>
                     <bond atomRefs2="a23 a50" order="S"/>
                     <bond atomRefs2="a24 a59" order="S"/>
                     <bond atomRefs2="a24 a54" order="S"/>
                     <bond atomRefs2="a24 a52" order="S"/>
                     <bond atomRefs2="a24 a74" order="S"/>
                     <bond atomRefs2="a25 a77" order="S"/>
                     <bond atomRefs2="a25 a80" order="S"/>
                     <bond atomRefs2="a25 a72" order="S"/>
                     <bond atomRefs2="a25 a70" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a27 a72" order="S"/>
                     <bond atomRefs2="a27 a76" order="S"/>
                     <bond atomRefs2="a27 a79" order="S"/>
                     <bond atomRefs2="a27 a69" order="S"/>
                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a28 a65" order="S"/>
                     <bond atomRefs2="a28 a70" order="S"/>
                     <bond atomRefs2="a28 a50" order="S"/>
                     <bond atomRefs2="a29 a69" order="S"/>
                     <bond atomRefs2="a29 a64" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a29 a76" order="S"/>
                     <bond atomRefs2="a30 a60" order="S"/>
                     <bond atomRefs2="a30 a57" order="S"/>
                     <bond atomRefs2="a30 a52" order="S"/>
                     <bond atomRefs2="a30 a77" order="S"/>
                     <bond atomRefs2="a30 a50" order="S"/>
                     <bond atomRefs2="a31 a67" order="S"/>
                     <bond atomRefs2="a31 a70" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a32 a70" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a34 a79" order="S"/>
                     <bond atomRefs2="a34 a74" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a55" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="81">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="81">0.000 0.007 0.009 0.007 0.000 0.004 0.009 0.001 -0.002 0.007 0.006 0.001 -0.000 0.000 0.001 -0.001 0.002 0.000 0.002 0.001 -0.001 0.003 -0.001 0.006 -0.003 0.002 0.001 0.003 -0.002 0.001 -0.002 0.005 -0.002 0.004 0.001 0.017 -0.004 0.000 -0.001 -0.002 0.003 -0.001 0.018 0.003 0.000 0.000 0.005 0.008 0.002 0.005 0.012 0.003 0.014 0.011 0.005 0.002 0.008 0.005 0.000 0.014 0.010 0.006 0.004 -0.002 0.006 0.002 0.009 0.011 0.001 0.000 0.006 0.012 0.002 0.006 0.011 0.000 0.004 0.005 0.001 0.015 0.005</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="81">0.001 0.003 0.022 0.020 -0.001 0.006 0.004 -0.003 -0.004 0.019 0.003 0.002 -0.000 0.001 0.002 -0.002 0.002 0.001 0.003 0.003 -0.002 0.004 0.002 0.005 0.002 0.002 0.006 0.001 -0.005 0.001 0.001 0.006 0.002 0.008 0.001 0.015 -0.004 -0.001 0.007 -0.004 0.004 -0.030 0.220 0.028 -0.021 0.004 0.059 0.148 0.039 0.019 0.152 0.012 0.219 0.104 0.003 0.026 0.118 0.045 -0.009 0.129 0.115 0.074 0.076 -0.068 0.053 0.047 0.103 0.154 0.014 -0.007 0.059 0.230 0.024 0.037 0.095 0.002 0.071 0.054 0.001 0.199 0.030</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="81">0.000 1.254 1.451 1.404 1.538 1.529 1.274 1.152 1.242 1.383 1.101 0.001 -0.000 0.000 0.001 -0.001 0.001 0.000 0.001 0.001 -0.001 -0.207 -0.396 -0.386 0.438 -0.343 -0.347 -0.406 0.406 0.343 0.412 0.008 0.004 0.013 -0.005 0.009 -0.001 -0.003 0.019 -0.009 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">0.001 1.264 1.483 1.431 1.537 1.539 1.286 1.150 1.235 1.409 1.109 0.004 -0.001 0.001 0.003 -0.004 0.005 0.002 0.005 0.005 -0.004 -0.199 -0.395 -0.376 0.437 -0.338 -0.340 -0.402 0.399 0.345 0.411 0.019 0.004 0.025 -0.004 0.040 -0.009 -0.004 0.025 -0.015 0.011 -0.031 0.238 0.031 -0.021 0.004 0.063 0.156 0.041 0.024 0.165 0.016 0.233 0.115 0.008 0.028 0.126 0.050 -0.009 0.143 0.126 0.080 0.080 -0.070 0.060 0.049 0.112 0.165 0.014 -0.007 0.064 0.242 0.027 0.044 0.106 0.002 0.075 0.059 0.002 0.215 0.035</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.313</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">2.760</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">12.883</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">15.955</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-426.26122196</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-426.25321953</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-426.25722074</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.7739</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1958524E-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="6.36386"
                        xFract="0.75401185"
                        y3="6.36624"
                        yFract="0.75429384"
                        z3="10.16383"
                        zFract="0.45741809"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="6.33671"
                        xFract="0.75079502"
                        y3="4.20391"
                        yFract="0.4980936"
                        z3="4.24425"
                        zFract="0.19101035"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="0.03224"
                        xFract="0.00381991"
                        y3="2.02035"
                        yFract="0.23937796"
                        z3="8.52659"
                        zFract="0.38373492"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="4.21126"
                        xFract="0.49896445"
                        y3="2.09545"
                        yFract="0.24827607"
                        z3="8.53461"
                        zFract="0.38409586"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="2.11024"
                        xFract="0.25002844"
                        y3="2.10393"
                        yFract="0.24928081"
                        z3="6.40718"
                        zFract="0.28835194"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="6.34178"
                        xFract="0.75139573"
                        y3="0.00153"
                        yFract="0.00018128"
                        z3="4.23654"
                        zFract="0.19066337"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="-0.01508"
                        xFract="-0.00178673"
                        y3="4.22528"
                        yFract="0.50062559"
                        z3="6.43365"
                        zFract="0.2895432"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="0.06082"
                        xFract="0.00720616"
                        y3="6.40124"
                        yFract="0.75844076"
                        z3="8.59267"
                        zFract="0.38670882"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="6.35581"
                        xFract="0.75305806"
                        y3="2.08802"
                        yFract="0.24739573"
                        z3="6.4363"
                        zFract="0.28966247"/>
                  <atom elementType="Mg"
                        id="a12"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a13"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a14"
                        x3="6.37358"
                        xFract="0.75516351"
                        y3="0.05027"
                        yFract="0.00595616"
                        z3="8.55332"
                        zFract="0.38493789"/>
                  <atom elementType="Mg"
                        id="a15"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a16"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a17"
                        x3="2.06186"
                        xFract="0.24429621"
                        y3="6.34186"
                        yFract="0.75140521"
                        z3="6.36311"
                        zFract="0.28636859"/>
                  <atom elementType="Mg"
                        id="a18"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a19"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a20"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a21"
                        x3="2.07183"
                        xFract="0.24547749"
                        y3="4.19965"
                        yFract="0.49758886"
                        z3="8.46425"
                        zFract="0.38092934"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="6.35299"
                        xFract="0.75272393"
                        y3="6.32199"
                        yFract="0.74905095"
                        z3="6.30987"
                        zFract="0.28397255"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="2.09559"
                        xFract="0.24829265"
                        y3="-0.00567"
                        yFract="-0.0006718"
                        z3="4.25099"
                        zFract="0.19131368"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="4.22392"
                        xFract="0.50046445"
                        y3="6.3376"
                        yFract="0.75090047"
                        z3="4.20018"
                        zFract="0.189027"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="0.01247"
                        xFract="0.00147749"
                        y3="-0.00324"
                        yFract="-0.00038389"
                        z3="6.41442"
                        zFract="0.28867777"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="2.10057"
                        xFract="0.2488827"
                        y3="4.22251"
                        yFract="0.50029739"
                        z3="4.24208"
                        zFract="0.19091269"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="4.23574"
                        xFract="0.50186493"
                        y3="2.0999"
                        yFract="0.24880332"
                        z3="4.26647"
                        zFract="0.19201035"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="-0.01267"
                        xFract="-0.00150118"
                        y3="6.34306"
                        yFract="0.75154739"
                        z3="4.25525"
                        zFract="0.1915054"/>
                  <atom elementType="Zn"
                        id="a32"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Zn"
                        id="a33"
                        x3="6.35852"
                        xFract="0.75337915"
                        y3="4.13882"
                        yFract="0.49038152"
                        z3="8.51649"
                        zFract="0.38328038"/>
                  <atom elementType="Zn"
                        id="a34"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Zn"
                        id="a35"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Zn"
                        id="a36"
                        x3="4.16739"
                        xFract="0.49376659"
                        y3="6.33668"
                        yFract="0.75079147"
                        z3="8.52919"
                        zFract="0.38385194"/>
                  <atom elementType="Zn"
                        id="a37"
                        x3="2.07857"
                        xFract="0.24627607"
                        y3="0.02774"
                        yFract="0.00328673"
                        z3="8.57984"
                        zFract="0.38613141"/>
                  <atom elementType="Zn"
                        id="a38"
                        x3="4.22133"
                        xFract="0.50015758"
                        y3="0.01065"
                        yFract="0.00126185"
                        z3="6.39318"
                        zFract="0.28772187"/>
                  <atom elementType="Zn"
                        id="a39"
                        x3="0.01714"
                        xFract="0.00203081"
                        y3="2.09019"
                        yFract="0.24765284"
                        z3="4.26284"
                        zFract="0.19184698"/>
                  <atom elementType="Zn"
                        id="a40"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Zn"
                        id="a41"
                        x3="4.22507"
                        xFract="0.50060071"
                        y3="4.20742"
                        yFract="0.49850948"
                        z3="6.35542"
                        zFract="0.2860225"/>
                  <atom elementType="O"
                        id="a42"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
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</module>
