<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.2.1</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">16May21 (build Jun 30 2023 17:28:47) complex</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
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                        y3="4.21438808"
                        yFract="0.49933508"
                        z3="9.53682378"
                        zFract="0.42919999"/>
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                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a3"
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                        xFract="0.74877518"
                        y3="4.32549046"
                        yFract="0.51249887"
                        z3="8.5332957"
                        zFract="0.38403671"/>
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                        yFract="0.5000"
                        z3="2.109789"
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                        zFract="0.09495"/>
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                        z3="8.62151221"
                        zFract="0.38800685"/>
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                        z3="8.5526171"
                        zFract="0.38490626"/>
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                        xFract="0.25147932"
                        y3="4.23843878"
                        yFract="0.50218469"
                        z3="8.47827009"
                        zFract="0.38156031"/>
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                        xFract="0.50045699"
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                        yFract="0.00215297"
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                        zFract="0.29110761"/>
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                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        z3="8.55649493"
                        zFract="0.38508078"/>
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                        y3="6.34044307"
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                        zFract="0.19090443"/>
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                        y3="4.22291872"
                        yFract="0.50034582"
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                        zFract="0.2892862"/>
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                        yFract="0.2500"
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                        yFract="0.5000"
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                        y3="2.14890637"
                        yFract="0.25460976"
                        z3="8.72972783"
                        zFract="0.39287704"/>
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                        yFract="0.5014147"
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                  <bond atomRefs2="a40 a56" order="S"/>
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                  <bond atomRefs2="a41 a57" order="S"/>
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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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               <parameter dictRef="v:ispin">
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               <parameter dictRef="v:ldipol">
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               <parameter dictRef="v:idipol">
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                         dictRef="v:pseudopotential"
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            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
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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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                           z3="8.5333"
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                           z3="8.55262"
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                           z3="2.10979"
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                           yFract="0.50141469"
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                           y3="0.0000"
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                           z3="0.0000"
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                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a57" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a31 a80" order="S"/>
                     <bond atomRefs2="a32 a45" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a32 a65" order="S"/>
                     <bond atomRefs2="a32 a70" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a33 a42" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a79" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a39 a79" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a57" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="8.4378"
                           xFract="0.99973934"
                           y3="4.20416"
                           yFract="0.49812322"
                           z3="9.50369"
                           zFract="0.42770882"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.24241"
                           xFract="0.73962204"
                           y3="4.32573"
                           yFract="0.51252725"
                           z3="8.52331"
                           zFract="0.38358731"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.31634"
                           xFract="0.74838152"
                           y3="8.42556"
                           yFract="0.9982891"
                           z3="8.62148"
                           zFract="0.3880054"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.23929"
                           xFract="0.50228555"
                           y3="6.35127"
                           yFract="0.75252014"
                           z3="8.62432"
                           zFract="0.38813321"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="8.43626"
                           xFract="0.99955687"
                           y3="2.06324"
                           yFract="0.24445972"
                           z3="8.54656"
                           zFract="0.38463366"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.20269"
                           xFract="0.26098223"
                           y3="4.23469"
                           yFract="0.50174052"
                           z3="8.45971"
                           zFract="0.38072502"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.22491"
                           xFract="0.50058175"
                           y3="0.01604"
                           yFract="0.00190047"
                           z3="6.4607"
                           zFract="0.29076058"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.12136"
                           xFract="0.25134597"
                           y3="4.23534"
                           yFract="0.50181754"
                           z3="4.22716"
                           zFract="0.19024122"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.41733"
                           xFract="0.99731398"
                           y3="6.43112"
                           yFract="0.76198104"
                           z3="8.52802"
                           zFract="0.38379928"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="8.39809"
                           xFract="0.99503436"
                           y3="6.34192"
                           yFract="0.75141232"
                           z3="4.23799"
                           zFract="0.19072862"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.15955"
                           xFract="0.25587085"
                           y3="2.07744"
                           yFract="0.24614218"
                           z3="6.43741"
                           zFract="0.28971242"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.24391"
                           xFract="0.50283294"
                           y3="2.10619"
                           yFract="0.24954858"
                           z3="4.23499"
                           zFract="0.19059361"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="8.41047"
                           xFract="0.99650118"
                           y3="4.22046"
                           yFract="0.5000545"
                           z3="6.36855"
                           zFract="0.28661341"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.23391"
                           xFract="0.5016481"
                           y3="6.31721"
                           yFract="0.7484846"
                           z3="4.29482"
                           zFract="0.19328623"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.20114"
                           xFract="0.4977654"
                           y3="4.19816"
                           yFract="0.49741232"
                           z3="6.45354"
                           zFract="0.29043834"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.12785"
                           xFract="0.25211493"
                           y3="0.03705"
                           yFract="0.00438981"
                           z3="8.69433"
                           zFract="0.39128398"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.21472"
                           xFract="0.49937441"
                           y3="2.15012"
                           yFract="0.25475355"
                           z3="8.72884"
                           zFract="0.39283708"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.29149"
                           xFract="0.7454372"
                           y3="6.3509"
                           yFract="0.7524763"
                           z3="6.46817"
                           zFract="0.29109676"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.30619"
                           xFract="0.74717891"
                           y3="8.42236"
                           yFract="0.99790995"
                           z3="4.29858"
                           zFract="0.19345545"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.14863"
                           xFract="0.25457701"
                           y3="6.35872"
                           yFract="0.75340284"
                           z3="6.44348"
                           zFract="0.2899856"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="8.42663"
                           xFract="0.99841588"
                           y3="2.11266"
                           yFract="0.25031517"
                           z3="4.2373"
                           zFract="0.19069757"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.01086"
                           xFract="0.00128673"
                           y3="0.01165"
                           yFract="0.00138033"
                           z3="6.46851"
                           zFract="0.29111206"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.30823"
                           xFract="0.74742062"
                           y3="4.23478"
                           yFract="0.50175118"
                           z3="4.2476"
                           zFract="0.19116112"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.27038"
                           xFract="0.74293602"
                           y3="2.10511"
                           yFract="0.24942062"
                           z3="6.54485"
                           zFract="0.2945477"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.12435"
                           xFract="0.25170024"
                           y3="8.43659"
                           yFract="0.99959597"
                           z3="4.24641"
                           zFract="0.19110756"/>
                     <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="8.42266"
                           xFract="0.9979455"
                           y3="2.15036"
                           yFract="0.25478199"
                           z3="6.47157"
                           zFract="0.29124977"/>
                     <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="2.15461"
                           xFract="0.25528555"
                           y3="8.43754"
                           yFract="0.99970853"
                           z3="6.30312"
                           zFract="0.28366877"/>
                     <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="8.3571"
                           xFract="0.99017773"
                           y3="8.42042"
                           yFract="0.99768009"
                           z3="4.33567"
                           zFract="0.19512466"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.43744"
                           xFract="0.99969668"
                           y3="0.04696"
                           yFract="0.00556398"
                           z3="8.60554"
                           zFract="0.38728803"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a50"
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                           xFract="0.25215403"
                           y3="2.14104"
                           yFract="0.25367773"
                           z3="4.29976"
                           zFract="0.19350855"/>
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                           id="a51"
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                           xFract="0.25022038"
                           y3="2.1632"
                           yFract="0.25630332"
                           z3="8.53561"
                           zFract="0.38414086"/>
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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="0.50154028"
                           y3="1.98325"
                           yFract="0.23498223"
                           z3="6.28657"
                           zFract="0.28292394"/>
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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="0.74303318"
                           y3="8.3955"
                           yFract="0.99472749"
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                           zFract="0.2970099"/>
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                           yFract="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.4">
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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="8.4380"
                           xFract="0.99976303"
                           y3="4.20586"
                           yFract="0.49832464"
                           z3="9.50919"
                           zFract="0.42795635"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.25523"
                           xFract="0.741141"
                           y3="4.32569"
                           yFract="0.51252251"
                           z3="8.52497"
                           zFract="0.38366202"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="6.31655"
                           xFract="0.7484064"
                           y3="8.42522"
                           yFract="0.99824882"
                           z3="8.62091"
                           zFract="0.38797975"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.23925"
                           xFract="0.50228081"
                           y3="6.35139"
                           yFract="0.75253436"
                           z3="8.62385"
                           zFract="0.38811206"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="8.43638"
                           xFract="0.99957109"
                           y3="2.07761"
                           yFract="0.24616232"
                           z3="8.54757"
                           zFract="0.38467912"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.18939"
                           xFract="0.2594064"
                           y3="4.23531"
                           yFract="0.50181398"
                           z3="8.46279"
                           zFract="0.38086364"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.22473"
                           xFract="0.50056043"
                           y3="0.01639"
                           yFract="0.00194194"
                           z3="6.46198"
                           zFract="0.29081818"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.12086"
                           xFract="0.25128673"
                           y3="4.23478"
                           yFract="0.50175118"
                           z3="4.22686"
                           zFract="0.19022772"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.41797"
                           xFract="0.99738981"
                           y3="6.41862"
                           yFract="0.7605"
                           z3="8.53275"
                           zFract="0.38401215"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="8.39872"
                           xFract="0.995109"
                           y3="6.34167"
                           yFract="0.7513827"
                           z3="4.23864"
                           zFract="0.19075788"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.15889"
                           xFract="0.25579265"
                           y3="2.07794"
                           yFract="0.24620142"
                           z3="6.43787"
                           zFract="0.28973312"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2435"
                           xFract="0.50278436"
                           y3="2.10645"
                           yFract="0.24957938"
                           z3="4.23498"
                           zFract="0.19059316"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="8.41098"
                           xFract="0.99656161"
                           y3="4.22087"
                           yFract="0.50010308"
                           z3="6.3784"
                           zFract="0.28705671"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2342"
                           xFract="0.50168246"
                           y3="6.31647"
                           yFract="0.74839692"
                           z3="4.29337"
                           zFract="0.19322097"/>
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                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.20072"
                           xFract="0.49771564"
                           y3="4.19797"
                           yFract="0.49738981"
                           z3="6.45373"
                           zFract="0.29044689"/>
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                           xFract="0.25211967"
                           y3="0.03686"
                           yFract="0.0043673"
                           z3="8.69426"
                           zFract="0.39128083"/>
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                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a27"
                           x3="4.21442"
                           xFract="0.49933886"
                           y3="2.14992"
                           yFract="0.25472986"
                           z3="8.72899"
                           zFract="0.39284383"/>
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                           id="a28"
                           x3="6.29234"
                           xFract="0.74553791"
                           y3="6.35104"
                           yFract="0.75249289"
                           z3="6.46937"
                           zFract="0.29115077"/>
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                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.30685"
                           xFract="0.74725711"
                           y3="8.4221"
                           yFract="0.99787915"
                           z3="4.29799"
                           zFract="0.19342889"/>
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                           id="a32"
                           x3="2.1474"
                           xFract="0.25443128"
                           y3="6.35828"
                           yFract="0.75335071"
                           z3="6.44411"
                           zFract="0.29001395"/>
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                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           x3="8.42678"
                           xFract="0.99843365"
                           y3="2.11272"
                           yFract="0.25032227"
                           z3="4.23796"
                           zFract="0.19072727"/>
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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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                           id="a36"
                           x3="0.01115"
                           xFract="0.00132109"
                           y3="0.01129"
                           yFract="0.00133768"
                           z3="6.46918"
                           zFract="0.29114221"/>
                     <atom elementType="Zn"
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                           x3="6.30874"
                           xFract="0.74748104"
                           y3="4.2345"
                           yFract="0.50171801"
                           z3="4.24735"
                           zFract="0.19114986"/>
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                           xFract="0.74302251"
                           y3="2.10536"
                           yFract="0.24945024"
                           z3="6.54597"
                           zFract="0.29459811"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2516481"
                           y3="8.43656"
                           yFract="0.99959242"
                           z3="4.24637"
                           zFract="0.19110576"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="8.42208"
                           xFract="0.99787678"
                           y3="2.14782"
                           yFract="0.25448104"
                           z3="6.4715"
                           zFract="0.29124662"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.25534953"
                           y3="8.43757"
                           yFract="0.99971209"
                           z3="6.30255"
                           zFract="0.28364311"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a27 a51" order="S"/>
                     <bond atomRefs2="a27 a78" order="S"/>
                     <bond atomRefs2="a27 a61" order="S"/>
                     <bond atomRefs2="a28 a63" order="S"/>
                     <bond atomRefs2="a28 a75" order="S"/>
                     <bond atomRefs2="a28 a73" order="S"/>
                     <bond atomRefs2="a28 a55" order="S"/>
                     <bond atomRefs2="a29 a62" order="S"/>
                     <bond atomRefs2="a29 a69" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a31 a57" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a31 a80" order="S"/>
                     <bond atomRefs2="a32 a45" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a32 a65" order="S"/>
                     <bond atomRefs2="a32 a70" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a33 a42" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a79" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a39 a79" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a57" 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="8.43783"
                           xFract="0.99974289"
                           y3="4.19961"
                           yFract="0.49758412"
                           z3="9.56616"
                           zFract="0.43052025"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.22372"
                           xFract="0.73740758"
                           y3="4.32579"
                           yFract="0.51253436"
                           z3="8.52147"
                           zFract="0.3835045"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.31378"
                           xFract="0.7480782"
                           y3="8.42547"
                           yFract="0.99827844"
                           z3="8.62263"
                           zFract="0.38805716"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.23929"
                           xFract="0.50228555"
                           y3="6.35261"
                           yFract="0.75267891"
                           z3="8.62572"
                           zFract="0.38819622"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="8.43647"
                           xFract="0.99958175"
                           y3="2.04306"
                           yFract="0.24206872"
                           z3="8.54351"
                           zFract="0.3844964"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.21936"
                           xFract="0.26295735"
                           y3="4.23371"
                           yFract="0.50162441"
                           z3="8.45808"
                           zFract="0.38065167"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2246"
                           xFract="0.50054502"
                           y3="0.01601"
                           yFract="0.00189692"
                           z3="6.45909"
                           zFract="0.29068812"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.12181"
                           xFract="0.25139929"
                           y3="4.23584"
                           yFract="0.50187678"
                           z3="4.22624"
                           zFract="0.19019982"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.41633"
                           xFract="0.9971955"
                           y3="6.44844"
                           yFract="0.76403318"
                           z3="8.51997"
                           zFract="0.38343699"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="8.39903"
                           xFract="0.99514573"
                           y3="6.34286"
                           yFract="0.7515237"
                           z3="4.23653"
                           zFract="0.19066292"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.16032"
                           xFract="0.25596209"
                           y3="2.07733"
                           yFract="0.24612915"
                           z3="6.43717"
                           zFract="0.28970162"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.24392"
                           xFract="0.50283412"
                           y3="2.1064"
                           yFract="0.24957346"
                           z3="4.23419"
                           zFract="0.19055761"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="8.41043"
                           xFract="0.99649645"
                           y3="4.22015"
                           yFract="0.50001777"
                           z3="6.35722"
                           zFract="0.28610351"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.23496"
                           xFract="0.50177251"
                           y3="6.31924"
                           yFract="0.74872512"
                           z3="4.29587"
                           zFract="0.19333348"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.20137"
                           xFract="0.49779265"
                           y3="4.19814"
                           yFract="0.49740995"
                           z3="6.45317"
                           zFract="0.29042169"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.12925"
                           xFract="0.25228081"
                           y3="0.03699"
                           yFract="0.0043827"
                           z3="8.6944"
                           zFract="0.39128713"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.21528"
                           xFract="0.49944076"
                           y3="2.14901"
                           yFract="0.25462204"
                           z3="8.72887"
                           zFract="0.39283843"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.29044"
                           xFract="0.7453128"
                           y3="6.35068"
                           yFract="0.75245024"
                           z3="6.46698"
                           zFract="0.2910432"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.30523"
                           xFract="0.74706517"
                           y3="8.42248"
                           yFract="0.99792417"
                           z3="4.29958"
                           zFract="0.19350045"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.15009"
                           xFract="0.25475"
                           y3="6.35919"
                           yFract="0.75345853"
                           z3="6.44235"
                           zFract="0.28993474"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="8.42684"
                           xFract="0.99844076"
                           y3="2.1118"
                           yFract="0.25021327"
                           z3="4.23556"
                           zFract="0.19061926"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.01051"
                           xFract="0.00124526"
                           y3="0.01219"
                           yFract="0.00144431"
                           z3="6.46489"
                           zFract="0.29094914"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.30707"
                           xFract="0.74728318"
                           y3="4.23486"
                           yFract="0.50176066"
                           z3="4.24756"
                           zFract="0.19115932"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.26907"
                           xFract="0.74278081"
                           y3="2.10485"
                           yFract="0.24938981"
                           z3="6.54283"
                           zFract="0.2944568"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.12433"
                           xFract="0.25169787"
                           y3="8.43621"
                           yFract="0.99955095"
                           z3="4.24553"
                           zFract="0.19106796"/>
                     <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="8.42386"
                           xFract="0.99808768"
                           y3="2.1544"
                           yFract="0.25526066"
                           z3="6.47295"
                           zFract="0.29131188"/>
                     <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="2.15278"
                           xFract="0.25506872"
                           y3="8.43833"
                           yFract="0.99980213"
                           z3="6.30487"
                           zFract="0.28374752"/>
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                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.35909"
                           xFract="0.99041351"
                           y3="8.42079"
                           yFract="0.99772393"
                           z3="4.33688"
                           zFract="0.19517912"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.4369"
                           xFract="0.9996327"
                           y3="0.04696"
                           yFract="0.00556398"
                           z3="8.60665"
                           zFract="0.38733798"/>
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                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25207938"
                           y3="2.1417"
                           yFract="0.25375592"
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                           zFract="0.19337444"/>
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                           xFract="0.24997038"
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                           yFract="0.2564846"
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                           zFract="0.38417507"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50145498"
                           y3="1.98494"
                           yFract="0.23518246"
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                           zFract="0.2829604"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.74326422"
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                           yFract="0.99497156"
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                           yFract="0.0000"
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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"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.7">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.9997263"
                           y3="4.19699"
                           yFract="0.4972737"
                           z3="9.58128"
                           zFract="0.43120072"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.20867"
                           xFract="0.73562441"
                           y3="4.32584"
                           yFract="0.51254028"
                           z3="8.5197"
                           zFract="0.38342484"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="6.31284"
                           xFract="0.74796682"
                           y3="8.42569"
                           yFract="0.9983045"
                           z3="8.6234"
                           zFract="0.38809181"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.23932"
                           xFract="0.5022891"
                           y3="6.35294"
                           yFract="0.75271801"
                           z3="8.62649"
                           zFract="0.38823087"/>
                     <atom elementType="Ni"
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                           x3="8.43644"
                           xFract="0.9995782"
                           y3="2.02642"
                           yFract="0.24009716"
                           z3="8.54184"
                           zFract="0.38442124"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.23415"
                           xFract="0.26470972"
                           y3="4.23296"
                           yFract="0.50153555"
                           z3="8.45533"
                           zFract="0.3805279"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.22463"
                           xFract="0.50054858"
                           y3="0.01574"
                           yFract="0.00186493"
                           z3="6.45766"
                           zFract="0.29062376"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.12231"
                           xFract="0.25145853"
                           y3="4.23641"
                           yFract="0.50194431"
                           z3="4.22618"
                           zFract="0.19019712"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.41556"
                           xFract="0.99710427"
                           y3="6.46283"
                           yFract="0.76573815"
                           z3="8.51407"
                           zFract="0.38317147"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="8.39885"
                           xFract="0.99512441"
                           y3="6.34333"
                           yFract="0.75157938"
                           z3="4.23561"
                           zFract="0.19062151"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.16104"
                           xFract="0.25604739"
                           y3="2.07693"
                           yFract="0.24608175"
                           z3="6.43676"
                           zFract="0.28968317"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.24422"
                           xFract="0.50286967"
                           y3="2.10628"
                           yFract="0.24955924"
                           z3="4.23395"
                           zFract="0.1905468"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="8.41004"
                           xFract="0.99645024"
                           y3="4.21976"
                           yFract="0.49997156"
                           z3="6.34658"
                           zFract="0.28562466"/>
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                           x3="4.23506"
                           xFract="0.50178436"
                           y3="6.3204"
                           yFract="0.74886256"
                           z3="4.29724"
                           zFract="0.19339514"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.20174"
                           xFract="0.49783649"
                           y3="4.19828"
                           yFract="0.49742654"
                           z3="6.45291"
                           zFract="0.29040999"/>
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                           xFract="0.2523282"
                           y3="0.03712"
                           yFract="0.0043981"
                           z3="8.69447"
                           zFract="0.39129028"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.21566"
                           xFract="0.49948578"
                           y3="2.14882"
                           yFract="0.25459953"
                           z3="8.72877"
                           zFract="0.39283393"/>
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                           id="a28"
                           x3="6.2895"
                           xFract="0.74520142"
                           y3="6.35051"
                           yFract="0.75243009"
                           z3="6.46574"
                           zFract="0.2909874"/>
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                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.30446"
                           xFract="0.74697393"
                           y3="8.4227"
                           yFract="0.99795024"
                           z3="4.30031"
                           zFract="0.1935333"/>
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                           id="a32"
                           x3="2.15143"
                           xFract="0.25490877"
                           y3="6.35966"
                           yFract="0.75351422"
                           z3="6.44155"
                           zFract="0.28989874"/>
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                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.99843602"
                           y3="2.1115"
                           yFract="0.25017773"
                           z3="4.23455"
                           zFract="0.19057381"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="0.01018"
                           xFract="0.00120616"
                           y3="0.01262"
                           yFract="0.00149526"
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                           zFract="0.29087759"/>
                     <atom elementType="Zn"
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                           x3="6.30634"
                           xFract="0.74719668"
                           y3="4.23509"
                           yFract="0.50178791"
                           z3="4.24773"
                           zFract="0.19116697"/>
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                           xFract="0.74267062"
                           y3="2.10459"
                           yFract="0.249359"
                           z3="6.54139"
                           zFract="0.29439199"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2517346"
                           y3="8.43611"
                           yFract="0.9995391"
                           z3="4.2453"
                           zFract="0.19105761"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="8.42465"
                           xFract="0.99818128"
                           y3="2.15748"
                           yFract="0.25562559"
                           z3="6.47343"
                           zFract="0.29133348"/>
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                     <bond atomRefs2="a25 a51" order="S"/>
                     <bond atomRefs2="a25 a58" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a74" order="S"/>
                     <bond atomRefs2="a26 a72" order="S"/>
                     <bond atomRefs2="a26 a64" order="S"/>
                     <bond atomRefs2="a27 a58" order="S"/>
                     <bond atomRefs2="a27 a51" order="S"/>
                     <bond atomRefs2="a27 a78" order="S"/>
                     <bond atomRefs2="a27 a61" order="S"/>
                     <bond atomRefs2="a28 a63" order="S"/>
                     <bond atomRefs2="a28 a75" order="S"/>
                     <bond atomRefs2="a28 a73" order="S"/>
                     <bond atomRefs2="a28 a55" order="S"/>
                     <bond atomRefs2="a29 a69" order="S"/>
                     <bond atomRefs2="a29 a62" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a31 a57" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a31 a80" order="S"/>
                     <bond atomRefs2="a32 a70" order="S"/>
                     <bond atomRefs2="a32 a45" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a32 a65" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a33 a42" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a79" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a39 a79" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a57" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.9">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="8.43766"
                           xFract="0.99972275"
                           y3="4.19094"
                           yFract="0.49655687"
                           z3="9.58955"
                           zFract="0.43157291"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.17839"
                           xFract="0.73203673"
                           y3="4.32538"
                           yFract="0.51248578"
                           z3="8.51169"
                           zFract="0.38306436"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.30417"
                           xFract="0.74693957"
                           y3="8.42492"
                           yFract="0.99821327"
                           z3="8.62544"
                           zFract="0.38818362"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.23889"
                           xFract="0.50223815"
                           y3="6.3592"
                           yFract="0.75345972"
                           z3="8.62956"
                           zFract="0.38836904"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="8.43709"
                           xFract="0.99965521"
                           y3="2.00007"
                           yFract="0.23697512"
                           z3="8.53371"
                           zFract="0.38405536"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.25669"
                           xFract="0.26738033"
                           y3="4.23191"
                           yFract="0.50141114"
                           z3="8.44676"
                           zFract="0.38014221"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.22345"
                           xFract="0.50040877"
                           y3="0.01626"
                           yFract="0.00192654"
                           z3="6.45555"
                           zFract="0.2905288"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.12464"
                           xFract="0.2517346"
                           y3="4.23748"
                           yFract="0.50207109"
                           z3="4.22528"
                           zFract="0.19015662"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.41389"
                           xFract="0.9969064"
                           y3="6.48564"
                           yFract="0.76844076"
                           z3="8.50029"
                           zFract="0.38255131"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="8.40073"
                           xFract="0.99534716"
                           y3="6.34597"
                           yFract="0.75189218"
                           z3="4.23295"
                           zFract="0.1905018"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.16199"
                           xFract="0.25615995"
                           y3="2.07771"
                           yFract="0.24617417"
                           z3="6.43635"
                           zFract="0.28966472"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.24417"
                           xFract="0.50286374"
                           y3="2.1070"
                           yFract="0.24964455"
                           z3="4.23286"
                           zFract="0.19049775"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="8.41043"
                           xFract="0.99649645"
                           y3="4.2198"
                           yFract="0.4999763"
                           z3="6.33067"
                           zFract="0.28490864"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.23734"
                           xFract="0.5020545"
                           y3="6.32421"
                           yFract="0.74931398"
                           z3="4.29995"
                           zFract="0.1935171"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.20194"
                           xFract="0.49786019"
                           y3="4.19782"
                           yFract="0.49737204"
                           z3="6.45232"
                           zFract="0.29038344"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.13484"
                           xFract="0.25294313"
                           y3="0.03616"
                           yFract="0.00428436"
                           z3="8.69469"
                           zFract="0.39130018"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.21723"
                           xFract="0.4996718"
                           y3="2.14355"
                           yFract="0.25397512"
                           z3="8.72896"
                           zFract="0.39284248"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.2880"
                           xFract="0.7450237"
                           y3="6.34932"
                           yFract="0.7522891"
                           z3="6.46334"
                           zFract="0.29087939"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.30263"
                           xFract="0.74675711"
                           y3="8.42237"
                           yFract="0.99791114"
                           z3="4.30265"
                           zFract="0.19363861"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.15322"
                           xFract="0.25512085"
                           y3="6.35927"
                           yFract="0.75346801"
                           z3="6.44078"
                           zFract="0.28986409"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="8.42743"
                           xFract="0.99851066"
                           y3="2.1091"
                           yFract="0.24989336"
                           z3="4.23088"
                           zFract="0.19040864"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0093"
                           xFract="0.0011019"
                           y3="0.01394"
                           yFract="0.00165166"
                           z3="6.45243"
                           zFract="0.29038839"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.30237"
                           xFract="0.7467263"
                           y3="4.23548"
                           yFract="0.50183412"
                           z3="4.24777"
                           zFract="0.19116877"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.26607"
                           xFract="0.74242536"
                           y3="2.10495"
                           yFract="0.24940166"
                           z3="6.53781"
                           zFract="0.29423087"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.12467"
                           xFract="0.25173815"
                           y3="8.43552"
                           yFract="0.99946919"
                           z3="4.24423"
                           zFract="0.19100945"/>
                     <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="8.4268"
                           xFract="0.99843602"
                           y3="2.16159"
                           yFract="0.25611256"
                           z3="6.47646"
                           zFract="0.29146985"/>
                     <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="2.14638"
                           xFract="0.25431043"
                           y3="0.00031"
                           yFract="0.00003673"
                           z3="6.30932"
                           zFract="0.28394779"/>
                     <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="8.36512"
                           xFract="0.99112796"
                           y3="8.42153"
                           yFract="0.99781161"
                           z3="4.3396"
                           zFract="0.19530153"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.43501"
                           xFract="0.99940877"
                           y3="0.04539"
                           yFract="0.00537796"
                           z3="8.61049"
                           zFract="0.3875108"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25186374"
                           y3="2.14304"
                           yFract="0.25391469"
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                           zFract="0.19301485"/>
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                           xFract="0.24949763"
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           xFract="0.50119787"
                           y3="1.99089"
                           yFract="0.23588744"
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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"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.10">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.99971682"
                           y3="4.18716"
                           yFract="0.496109"
                           z3="9.60242"
                           zFract="0.43215212"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="6.17382"
                           xFract="0.73149526"
                           y3="4.32502"
                           yFract="0.51244313"
                           z3="8.50649"
                           zFract="0.38283033"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="6.29735"
                           xFract="0.74613152"
                           y3="8.42369"
                           yFract="0.99806754"
                           z3="8.62607"
                           zFract="0.38821197"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.23827"
                           xFract="0.50216469"
                           y3="6.36508"
                           yFract="0.7541564"
                           z3="8.63145"
                           zFract="0.3884541"/>
                     <atom elementType="Ni"
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                           x3="8.43775"
                           xFract="0.99973341"
                           y3="2.00159"
                           yFract="0.23715521"
                           z3="8.52835"
                           zFract="0.38381413"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.2545"
                           xFract="0.26712085"
                           y3="4.23228"
                           yFract="0.50145498"
                           z3="8.44233"
                           zFract="0.37994284"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.22219"
                           xFract="0.50025948"
                           y3="0.0170"
                           yFract="0.00201422"
                           z3="6.45545"
                           zFract="0.2905243"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.12615"
                           xFract="0.25191351"
                           y3="4.23783"
                           yFract="0.50211256"
                           z3="4.22448"
                           zFract="0.19012061"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.41331"
                           xFract="0.99683768"
                           y3="6.48413"
                           yFract="0.76826185"
                           z3="8.49672"
                           zFract="0.38239064"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="8.40249"
                           xFract="0.99555569"
                           y3="6.34755"
                           yFract="0.75207938"
                           z3="4.23156"
                           zFract="0.19043924"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.16156"
                           xFract="0.256109"
                           y3="2.07912"
                           yFract="0.24634123"
                           z3="6.43664"
                           zFract="0.28967777"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.24373"
                           xFract="0.50281161"
                           y3="2.10778"
                           yFract="0.24973697"
                           z3="4.23227"
                           zFract="0.1904712"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="8.41129"
                           xFract="0.99659834"
                           y3="4.22043"
                           yFract="0.50005095"
                           z3="6.33177"
                           zFract="0.28495815"/>
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                           x3="4.23946"
                           xFract="0.50230569"
                           y3="6.32643"
                           yFract="0.74957701"
                           z3="4.30083"
                           zFract="0.19355671"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a24"
                           x3="4.20169"
                           xFract="0.49783057"
                           y3="4.19728"
                           yFract="0.49730806"
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                           zFract="0.29033933"/>
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                           xFract="0.25345616"
                           y3="0.0348"
                           yFract="0.00412322"
                           z3="8.69485"
                           zFract="0.39130738"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.21829"
                           xFract="0.49979739"
                           y3="2.1386"
                           yFract="0.25338863"
                           z3="8.72943"
                           zFract="0.39286364"/>
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                           id="a28"
                           x3="6.2879"
                           xFract="0.74501185"
                           y3="6.34835"
                           yFract="0.75217417"
                           z3="6.46289"
                           zFract="0.29085914"/>
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                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.30176"
                           xFract="0.74665403"
                           y3="8.42158"
                           yFract="0.99781754"
                           z3="4.30396"
                           zFract="0.19369757"/>
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                           id="a32"
                           x3="2.15287"
                           xFract="0.25507938"
                           y3="6.35816"
                           yFract="0.75333649"
                           z3="6.44162"
                           zFract="0.28990189"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.99859123"
                           y3="2.10752"
                           yFract="0.24970616"
                           z3="4.22859"
                           zFract="0.19030558"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00103318"
                           y3="0.01476"
                           yFract="0.00174882"
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                           zFract="0.29001395"/>
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                           xFract="0.74640521"
                           y3="4.23559"
                           yFract="0.50184716"
                           z3="4.24751"
                           zFract="0.19115707"/>
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                           xFract="0.74238033"
                           y3="2.10578"
                           yFract="0.2495"
                           z3="6.53668"
                           zFract="0.29418002"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.12448"
                           xFract="0.25171564"
                           y3="8.4351"
                           yFract="0.99941943"
                           z3="4.24392"
                           zFract="0.1909955"/>
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                           x3="0.0000"
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                     <bond atomRefs2="a21 a75" order="S"/>
                     <bond atomRefs2="a22 a57" order="S"/>
                     <bond atomRefs2="a22 a80" order="S"/>
                     <bond atomRefs2="a22 a77" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a50" order="S"/>
                     <bond atomRefs2="a23 a49" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a23 a42" order="S"/>
                     <bond atomRefs2="a23 a64" order="S"/>
                     <bond atomRefs2="a24 a77" order="S"/>
                     <bond atomRefs2="a24 a78" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
                     <bond atomRefs2="a25 a58" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a74" order="S"/>
                     <bond atomRefs2="a26 a72" order="S"/>
                     <bond atomRefs2="a26 a64" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a27 a61" order="S"/>
                     <bond atomRefs2="a27 a58" order="S"/>
                     <bond atomRefs2="a27 a51" order="S"/>
                     <bond atomRefs2="a27 a78" order="S"/>
                     <bond atomRefs2="a28 a63" order="S"/>
                     <bond atomRefs2="a28 a75" order="S"/>
                     <bond atomRefs2="a28 a55" order="S"/>
                     <bond atomRefs2="a28 a73" order="S"/>
                     <bond atomRefs2="a29 a62" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a29 a69" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a31 a57" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a31 a80" order="S"/>
                     <bond atomRefs2="a32 a70" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a32 a65" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a33 a42" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a79" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a39 a79" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a57" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.12">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="8.43673"
                           xFract="0.99961256"
                           y3="4.17276"
                           yFract="0.49440284"
                           z3="9.64151"
                           zFract="0.43391134"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.16474"
                           xFract="0.73041943"
                           y3="4.32435"
                           yFract="0.51236374"
                           z3="8.48575"
                           zFract="0.38189694"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.27447"
                           xFract="0.74342062"
                           y3="8.41864"
                           yFract="0.99746919"
                           z3="8.62728"
                           zFract="0.38826643"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.23491"
                           xFract="0.50176659"
                           y3="6.38821"
                           yFract="0.75689692"
                           z3="8.63906"
                           zFract="0.38879658"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.00001"
                           xFract="0.00000118"
                           y3="2.01165"
                           yFract="0.23834716"
                           z3="8.50851"
                           zFract="0.38292124"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.24116"
                           xFract="0.26554028"
                           y3="4.23428"
                           yFract="0.50169194"
                           z3="8.42619"
                           zFract="0.37921647"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.21678"
                           xFract="0.49961848"
                           y3="0.01941"
                           yFract="0.00229976"
                           z3="6.4536"
                           zFract="0.29044104"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.13086"
                           xFract="0.25247156"
                           y3="4.23967"
                           yFract="0.50233057"
                           z3="4.22045"
                           zFract="0.18993924"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.4108"
                           xFract="0.99654028"
                           y3="6.47147"
                           yFract="0.76676185"
                           z3="8.48631"
                           zFract="0.38192214"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="8.40909"
                           xFract="0.99633768"
                           y3="6.35189"
                           yFract="0.7525936"
                           z3="4.22538"
                           zFract="0.19016112"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.15881"
                           xFract="0.25578318"
                           y3="2.08456"
                           yFract="0.24698578"
                           z3="6.43778"
                           zFract="0.28972907"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.24202"
                           xFract="0.502609"
                           y3="2.11075"
                           yFract="0.25008886"
                           z3="4.23032"
                           zFract="0.19038344"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="8.41459"
                           xFract="0.99698934"
                           y3="4.22288"
                           yFract="0.50034123"
                           z3="6.33658"
                           zFract="0.28517462"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.24855"
                           xFract="0.5033827"
                           y3="6.33671"
                           yFract="0.75079502"
                           z3="4.30454"
                           zFract="0.19372367"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2006"
                           xFract="0.49770142"
                           y3="4.19544"
                           yFract="0.49709005"
                           z3="6.44825"
                           zFract="0.29020027"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.15347"
                           xFract="0.25515047"
                           y3="0.0286"
                           yFract="0.00338863"
                           z3="8.69527"
                           zFract="0.39132628"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.22276"
                           xFract="0.50032701"
                           y3="2.11962"
                           yFract="0.25113981"
                           z3="8.73197"
                           zFract="0.39297795"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.28744"
                           xFract="0.74495735"
                           y3="6.34517"
                           yFract="0.75179739"
                           z3="6.46173"
                           zFract="0.29080693"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.29717"
                           xFract="0.74611019"
                           y3="8.41793"
                           yFract="0.99738507"
                           z3="4.30975"
                           zFract="0.19395815"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.15107"
                           xFract="0.25486611"
                           y3="6.35499"
                           yFract="0.7529609"
                           z3="6.44568"
                           zFract="0.29008461"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="8.43097"
                           xFract="0.99893009"
                           y3="2.10351"
                           yFract="0.24923104"
                           z3="4.21846"
                           zFract="0.18984968"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.00564"
                           xFract="0.00066825"
                           y3="0.01817"
                           yFract="0.00215284"
                           z3="6.41413"
                           zFract="0.28866472"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.2906"
                           xFract="0.74533175"
                           y3="4.23609"
                           yFract="0.5019064"
                           z3="4.24647"
                           zFract="0.19111026"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.26455"
                           xFract="0.74224526"
                           y3="2.10883"
                           yFract="0.24986137"
                           z3="6.53263"
                           zFract="0.29399775"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.12464"
                           xFract="0.2517346"
                           y3="8.4332"
                           yFract="0.99919431"
                           z3="4.24413"
                           zFract="0.19100495"/>
                     <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="8.43214"
                           xFract="0.99906872"
                           y3="2.15895"
                           yFract="0.25579976"
                           z3="6.48539"
                           zFract="0.29187174"/>
                     <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="2.12531"
                           xFract="0.25181398"
                           y3="0.0076"
                           yFract="0.00090047"
                           z3="6.31693"
                           zFract="0.28429028"/>
                     <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="8.37018"
                           xFract="0.99172749"
                           y3="8.42393"
                           yFract="0.99809597"
                           z3="4.33455"
                           zFract="0.19507426"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.42811"
                           xFract="0.99859123"
                           y3="0.03962"
                           yFract="0.00469431"
                           z3="8.61951"
                           zFract="0.38791674"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25149526"
                           y3="2.14688"
                           yFract="0.25436967"
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                           zFract="0.19228308"/>
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                           xFract="0.25010071"
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                           yFract="0.25512204"
                           z3="8.53787"
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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="0.50058294"
                           y3="2.01991"
                           yFract="0.23932583"
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                           xFract="0.7500"
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                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.7500"
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                           xFract="0.74939692"
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                           yFract="0.25163863"
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                           xFract="0.75171801"
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                           yFract="0.25327962"
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           xFract="0.99255095"
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                           yFract="0.74611137"
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                           xFract="0.2500"
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                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.00885"
                           xFract="0.2380154"
                           y3="4.2137"
                           yFract="0.49925355"
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                           xFract="0.0000"
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                           yFract="0.5000"
                           z3="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.13">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.99963507"
                           y3="4.17355"
                           yFract="0.49449645"
                           z3="9.64139"
                           zFract="0.43390594"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.73027725"
                           y3="4.32423"
                           yFract="0.51234953"
                           z3="8.48709"
                           zFract="0.38195725"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.27509"
                           xFract="0.74349408"
                           y3="8.41899"
                           yFract="0.99751066"
                           z3="8.62746"
                           zFract="0.38827453"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a7"
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                           xFract="0.5018128"
                           y3="6.38679"
                           yFract="0.75672867"
                           z3="8.63856"
                           zFract="0.38877408"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.00006"
                           xFract="-0.00000711"
                           y3="2.01022"
                           yFract="0.23817773"
                           z3="8.50949"
                           zFract="0.38296535"/>
                     <atom elementType="Ni"
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                           x3="2.24291"
                           xFract="0.26574763"
                           y3="4.23405"
                           yFract="0.50166469"
                           z3="8.42693"
                           zFract="0.37924977"/>
                     <atom elementType="Ni"
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                           xFract="0.49966825"
                           y3="0.01936"
                           yFract="0.00229384"
                           z3="6.4540"
                           zFract="0.29045905"/>
                     <atom elementType="Ni"
                           id="a11"
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.13081"
                           xFract="0.25246564"
                           y3="4.23947"
                           yFract="0.50230687"
                           z3="4.22086"
                           zFract="0.1899577"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="8.4110"
                           xFract="0.99656398"
                           y3="6.47358"
                           yFract="0.76701185"
                           z3="8.48623"
                           zFract="0.38191854"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="8.40875"
                           xFract="0.99629739"
                           y3="6.3520"
                           yFract="0.75260664"
                           z3="4.2259"
                           zFract="0.19018452"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.15919"
                           xFract="0.2558282"
                           y3="2.08424"
                           yFract="0.24694787"
                           z3="6.43771"
                           zFract="0.28972592"/>
                     <atom elementType="Mg"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.24212"
                           xFract="0.50262085"
                           y3="2.11059"
                           yFract="0.25006991"
                           z3="4.23036"
                           zFract="0.19038524"/>
                     <atom elementType="Mg"
                           id="a19"
                           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="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.99696801"
                           y3="4.22273"
                           yFract="0.50032346"
                           z3="6.33618"
                           zFract="0.28515662"/>
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                           x3="4.24784"
                           xFract="0.50329858"
                           y3="6.33577"
                           yFract="0.75068365"
                           z3="4.30426"
                           zFract="0.19371107"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49771209"
                           y3="4.19549"
                           yFract="0.49709597"
                           z3="6.44828"
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                           xFract="0.25511019"
                           y3="0.02915"
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                           z3="8.69529"
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
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                           xFract="0.50028673"
                           y3="2.12069"
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                           z3="8.73168"
                           zFract="0.3929649"/>
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                           xFract="0.74496327"
                           y3="6.34524"
                           yFract="0.75180569"
                           z3="6.46168"
                           zFract="0.29080468"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.74617062"
                           y3="8.41827"
                           yFract="0.99742536"
                           z3="4.30926"
                           zFract="0.19393609"/>
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                           xFract="0.25488863"
                           y3="6.35496"
                           yFract="0.75295735"
                           z3="6.44528"
                           zFract="0.29006661"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.99890521"
                           y3="2.10332"
                           yFract="0.24920853"
                           z3="4.21931"
                           zFract="0.18988794"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="0.01793"
                           yFract="0.00212441"
                           z3="6.41543"
                           zFract="0.28872322"/>
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                           xFract="0.74536019"
                           y3="4.23604"
                           yFract="0.50190047"
                           z3="4.24654"
                           zFract="0.19111341"/>
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                           xFract="0.74224526"
                           y3="2.10869"
                           yFract="0.24984479"
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                           zFract="0.29400585"/>
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                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a21 a43" order="S"/>
                     <bond atomRefs2="a21 a63" order="S"/>
                     <bond atomRefs2="a21 a75" order="S"/>
                     <bond atomRefs2="a22 a57" order="S"/>
                     <bond atomRefs2="a22 a80" order="S"/>
                     <bond atomRefs2="a22 a77" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a50" order="S"/>
                     <bond atomRefs2="a23 a49" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a23 a42" order="S"/>
                     <bond atomRefs2="a23 a64" order="S"/>
                     <bond atomRefs2="a24 a77" order="S"/>
                     <bond atomRefs2="a24 a53" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
                     <bond atomRefs2="a25 a58" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a74" order="S"/>
                     <bond atomRefs2="a26 a72" order="S"/>
                     <bond atomRefs2="a26 a64" order="S"/>
                     <bond atomRefs2="a27 a61" order="S"/>
                     <bond atomRefs2="a27 a58" order="S"/>
                     <bond atomRefs2="a27 a51" order="S"/>
                     <bond atomRefs2="a27 a78" order="S"/>
                     <bond atomRefs2="a28 a63" order="S"/>
                     <bond atomRefs2="a28 a75" order="S"/>
                     <bond atomRefs2="a28 a55" order="S"/>
                     <bond atomRefs2="a28 a73" order="S"/>
                     <bond atomRefs2="a29 a62" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a29 a69" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a31 a57" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a31 a80" order="S"/>
                     <bond atomRefs2="a32 a70" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a32 a65" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a33 a42" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a79" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a39 a79" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a57" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.15">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="8.43447"
                           xFract="0.99934479"
                           y3="4.16362"
                           yFract="0.49331991"
                           z3="9.67653"
                           zFract="0.4354874"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.1798"
                           xFract="0.73220379"
                           y3="4.3261"
                           yFract="0.51257109"
                           z3="8.47889"
                           zFract="0.38158821"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.27793"
                           xFract="0.74383057"
                           y3="8.41716"
                           yFract="0.99729384"
                           z3="8.62446"
                           zFract="0.38813951"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.23172"
                           xFract="0.50138863"
                           y3="6.39449"
                           yFract="0.757641"
                           z3="8.64193"
                           zFract="0.38892574"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.00002"
                           xFract="0.00000237"
                           y3="2.02176"
                           yFract="0.23954502"
                           z3="8.50594"
                           zFract="0.38280558"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.22856"
                           xFract="0.26404739"
                           y3="4.23561"
                           yFract="0.50184953"
                           z3="8.42477"
                           zFract="0.37915257"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.21401"
                           xFract="0.49929028"
                           y3="0.01939"
                           yFract="0.00229739"
                           z3="6.44966"
                           zFract="0.29026373"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1297"
                           xFract="0.25233412"
                           y3="4.24148"
                           yFract="0.50254502"
                           z3="4.21721"
                           zFract="0.18979343"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.4095"
                           xFract="0.99638626"
                           y3="6.45457"
                           yFract="0.76475948"
                           z3="8.4909"
                           zFract="0.38212871"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="8.41042"
                           xFract="0.99649526"
                           y3="6.34907"
                           yFract="0.75225948"
                           z3="4.22151"
                           zFract="0.18998695"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.15578"
                           xFract="0.25542417"
                           y3="2.08597"
                           yFract="0.24715284"
                           z3="6.43791"
                           zFract="0.28973492"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.24154"
                           xFract="0.50255213"
                           y3="2.11176"
                           yFract="0.25020853"
                           z3="4.23062"
                           zFract="0.19039694"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="8.41558"
                           xFract="0.99710664"
                           y3="4.22348"
                           yFract="0.50041232"
                           z3="6.33677"
                           zFract="0.28518317"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.25308"
                           xFract="0.50391943"
                           y3="6.34346"
                           yFract="0.75159479"
                           z3="4.30642"
                           zFract="0.19380828"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.19992"
                           xFract="0.49762085"
                           y3="4.1958"
                           yFract="0.4971327"
                           z3="6.44974"
                           zFract="0.29026733"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.15099"
                           xFract="0.25485664"
                           y3="0.0250"
                           yFract="0.00296209"
                           z3="8.69473"
                           zFract="0.39130198"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.22481"
                           xFract="0.50056991"
                           y3="2.11543"
                           yFract="0.25064336"
                           z3="8.73426"
                           zFract="0.39308101"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.28703"
                           xFract="0.74490877"
                           y3="6.3457"
                           yFract="0.75186019"
                           z3="6.46261"
                           zFract="0.29084653"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.29334"
                           xFract="0.7456564"
                           y3="8.41572"
                           yFract="0.99712322"
                           z3="4.31297"
                           zFract="0.19410306"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.14992"
                           xFract="0.25472986"
                           y3="6.35705"
                           yFract="0.75320498"
                           z3="6.44821"
                           zFract="0.29019847"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="8.43219"
                           xFract="0.99907464"
                           y3="2.10734"
                           yFract="0.24968483"
                           z3="4.21263"
                           zFract="0.18958731"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.00264"
                           xFract="0.0003128"
                           y3="0.01959"
                           yFract="0.00232109"
                           z3="6.41124"
                           zFract="0.28853465"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.29145"
                           xFract="0.74543246"
                           y3="4.23641"
                           yFract="0.50194431"
                           z3="4.24609"
                           zFract="0.19109316"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.26461"
                           xFract="0.74225237"
                           y3="2.10906"
                           yFract="0.24988863"
                           z3="6.5319"
                           zFract="0.2939649"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.12649"
                           xFract="0.25195379"
                           y3="8.43197"
                           yFract="0.99904858"
                           z3="4.24748"
                           zFract="0.19115572"/>
                     <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="8.43421"
                           xFract="0.99931398"
                           y3="2.16072"
                           yFract="0.25600948"
                           z3="6.48231"
                           zFract="0.29173312"/>
                     <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="2.11813"
                           xFract="0.25096327"
                           y3="0.00962"
                           yFract="0.00113981"
                           z3="6.31652"
                           zFract="0.28427183"/>
                     <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="8.37098"
                           xFract="0.99182227"
                           y3="8.42406"
                           yFract="0.99811137"
                           z3="4.31989"
                           zFract="0.19441449"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.42435"
                           xFract="0.99814573"
                           y3="0.04295"
                           yFract="0.00508886"
                           z3="8.61883"
                           zFract="0.38788614"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25165284"
                           y3="2.1478"
                           yFract="0.25447867"
                           z3="4.26716"
                           zFract="0.1920414"/>
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                           xFract="0.25075355"
                           y3="2.14646"
                           yFract="0.25431991"
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                           zFract="0.38413771"/>
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                           xFract="0.5000"
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                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50027488"
                           y3="2.0406"
                           yFract="0.24177725"
                           z3="6.28454"
                           zFract="0.28283258"/>
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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="0.74703673"
                           y3="8.4119"
                           yFract="0.99667062"
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                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.50090877"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.74926185"
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                           yFract="0.25138033"
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                           xFract="0.75167891"
                           y3="2.12824"
                           yFract="0.25216114"
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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="0.99246801"
                           y3="6.29791"
                           yFract="0.74619787"
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                           zFract="0.28932178"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="1.99978"
                           xFract="0.23694076"
                           y3="4.21222"
                           yFract="0.4990782"
                           z3="6.38498"
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
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                           xFract="0.00135071"
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="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>
               <molecule id="calculation.position.16">
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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="0.99930095"
                           y3="4.1621"
                           yFract="0.49313981"
                           z3="9.68192"
                           zFract="0.43572997"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.1823"
                           xFract="0.7325"
                           y3="4.32639"
                           yFract="0.51260545"
                           z3="8.47764"
                           zFract="0.38153195"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="6.27836"
                           xFract="0.74388152"
                           y3="8.41688"
                           yFract="0.99726066"
                           z3="8.6240"
                           zFract="0.38811881"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.23117"
                           xFract="0.50132346"
                           y3="6.39567"
                           yFract="0.75778081"
                           z3="8.64245"
                           zFract="0.38894914"/>
                     <atom elementType="Ni"
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                           x3="0.00003"
                           xFract="0.00000355"
                           y3="2.02352"
                           yFract="0.23975355"
                           z3="8.5054"
                           zFract="0.38278128"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.22636"
                           xFract="0.26378673"
                           y3="4.23584"
                           yFract="0.50187678"
                           z3="8.42444"
                           zFract="0.37913771"/>
                     <atom elementType="Ni"
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                           x3="4.21352"
                           xFract="0.49923223"
                           y3="0.01939"
                           yFract="0.00229739"
                           z3="6.44899"
                           zFract="0.29023357"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.12953"
                           xFract="0.25231398"
                           y3="4.24179"
                           yFract="0.50258175"
                           z3="4.21665"
                           zFract="0.18976823"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.40928"
                           xFract="0.99636019"
                           y3="6.45165"
                           yFract="0.76441351"
                           z3="8.49161"
                           zFract="0.38216067"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="8.41067"
                           xFract="0.99652488"
                           y3="6.34863"
                           yFract="0.75220735"
                           z3="4.22084"
                           zFract="0.1899568"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.15526"
                           xFract="0.25536256"
                           y3="2.08623"
                           yFract="0.24718365"
                           z3="6.43794"
                           zFract="0.28973627"/>
                     <atom elementType="Mg"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="4.24145"
                           xFract="0.50254147"
                           y3="2.11194"
                           yFract="0.25022986"
                           z3="4.23066"
                           zFract="0.19039874"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.99712796"
                           y3="4.2236"
                           yFract="0.50042654"
                           z3="6.33686"
                           zFract="0.28518722"/>
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                           xFract="0.50401422"
                           y3="6.34464"
                           yFract="0.7517346"
                           z3="4.30676"
                           zFract="0.19382358"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.1998"
                           xFract="0.49760664"
                           y3="4.19585"
                           yFract="0.49713863"
                           z3="6.44997"
                           zFract="0.29027768"/>
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                           xFract="0.25481754"
                           y3="0.02437"
                           yFract="0.00288744"
                           z3="8.69465"
                           zFract="0.39129838"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
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                           xFract="0.50061256"
                           y3="2.11463"
                           yFract="0.25054858"
                           z3="8.73465"
                           zFract="0.39309856"/>
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                           xFract="0.74490047"
                           y3="6.34577"
                           yFract="0.75186848"
                           z3="6.46275"
                           zFract="0.29085284"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.29268"
                           xFract="0.7455782"
                           y3="8.41533"
                           yFract="0.99707701"
                           z3="4.31353"
                           zFract="0.19412826"/>
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                           x3="2.14971"
                           xFract="0.25470498"
                           y3="6.35738"
                           yFract="0.75324408"
                           z3="6.44865"
                           zFract="0.29021827"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.99909953"
                           y3="2.10796"
                           yFract="0.24975829"
                           z3="4.2116"
                           zFract="0.18954095"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00025237"
                           y3="0.01985"
                           yFract="0.0023519"
                           z3="6.4106"
                           zFract="0.28850585"/>
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                           xFract="0.74544431"
                           y3="4.23647"
                           yFract="0.50195142"
                           z3="4.24602"
                           zFract="0.19109001"/>
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                           xFract="0.74225355"
                           y3="2.10912"
                           yFract="0.24989573"
                           z3="6.53177"
                           zFract="0.29395905"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
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                     <bond atomRefs2="a20 a54" order="S"/>
                     <bond atomRefs2="a20 a57" order="S"/>
                     <bond atomRefs2="a20 a44" order="S"/>
                     <bond atomRefs2="a21 a63" order="S"/>
                     <bond atomRefs2="a21 a75" order="S"/>
                     <bond atomRefs2="a21 a43" order="S"/>
                     <bond atomRefs2="a22 a80" order="S"/>
                     <bond atomRefs2="a22 a70" order="S"/>
                     <bond atomRefs2="a22 a77" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a50" order="S"/>
                     <bond atomRefs2="a23 a49" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a23 a42" order="S"/>
                     <bond atomRefs2="a23 a64" order="S"/>
                     <bond atomRefs2="a24 a77" order="S"/>
                     <bond atomRefs2="a24 a53" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
                     <bond atomRefs2="a25 a58" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a74" order="S"/>
                     <bond atomRefs2="a26 a72" order="S"/>
                     <bond atomRefs2="a26 a64" order="S"/>
                     <bond atomRefs2="a27 a58" order="S"/>
                     <bond atomRefs2="a27 a61" order="S"/>
                     <bond atomRefs2="a27 a51" order="S"/>
                     <bond atomRefs2="a27 a78" order="S"/>
                     <bond atomRefs2="a28 a63" order="S"/>
                     <bond atomRefs2="a28 a75" order="S"/>
                     <bond atomRefs2="a28 a55" order="S"/>
                     <bond atomRefs2="a28 a73" order="S"/>
                     <bond atomRefs2="a29 a69" order="S"/>
                     <bond atomRefs2="a29 a62" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a31 a80" order="S"/>
                     <bond atomRefs2="a32 a70" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a32 a65" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a33 a42" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a79" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a39 a79" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.18">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="8.43297"
                           xFract="0.99916706"
                           y3="4.15914"
                           yFract="0.4927891"
                           z3="9.69838"
                           zFract="0.43647075"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.17842"
                           xFract="0.73204028"
                           y3="4.32738"
                           yFract="0.51272275"
                           z3="8.47896"
                           zFract="0.38159136"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.28597"
                           xFract="0.74478318"
                           y3="8.41874"
                           yFract="0.99748104"
                           z3="8.62174"
                           zFract="0.3880171"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.23128"
                           xFract="0.50133649"
                           y3="6.39099"
                           yFract="0.7572263"
                           z3="8.64235"
                           zFract="0.38894464"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.00025"
                           xFract="0.00002962"
                           y3="2.0188"
                           yFract="0.23919431"
                           z3="8.50886"
                           zFract="0.38293699"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.23098"
                           xFract="0.26433412"
                           y3="4.23485"
                           yFract="0.50175948"
                           z3="8.42736"
                           zFract="0.37926913"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.21392"
                           xFract="0.49927962"
                           y3="0.01996"
                           yFract="0.00236493"
                           z3="6.44843"
                           zFract="0.29020837"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.12948"
                           xFract="0.25230806"
                           y3="4.24224"
                           yFract="0.50263507"
                           z3="4.2165"
                           zFract="0.18976148"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.40934"
                           xFract="0.9963673"
                           y3="6.45604"
                           yFract="0.76493365"
                           z3="8.49191"
                           zFract="0.38217417"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="8.41048"
                           xFract="0.99650237"
                           y3="6.34852"
                           yFract="0.75219431"
                           z3="4.21977"
                           zFract="0.18990864"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.15525"
                           xFract="0.25536137"
                           y3="2.08612"
                           yFract="0.24717062"
                           z3="6.43671"
                           zFract="0.28968092"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.24133"
                           xFract="0.50252725"
                           y3="2.11367"
                           yFract="0.25043483"
                           z3="4.23087"
                           zFract="0.19040819"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="8.41661"
                           xFract="0.99722867"
                           y3="4.22278"
                           yFract="0.50032938"
                           z3="6.32817"
                           zFract="0.28479613"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.25385"
                           xFract="0.50401066"
                           y3="6.34456"
                           yFract="0.75172512"
                           z3="4.30702"
                           zFract="0.19383528"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.19944"
                           xFract="0.49756398"
                           y3="4.19718"
                           yFract="0.49729621"
                           z3="6.45267"
                           zFract="0.29039919"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.14662"
                           xFract="0.25433886"
                           y3="0.02543"
                           yFract="0.00301303"
                           z3="8.69351"
                           zFract="0.39124707"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.22493"
                           xFract="0.50058412"
                           y3="2.11744"
                           yFract="0.25088152"
                           z3="8.73444"
                           zFract="0.39308911"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.28726"
                           xFract="0.74493602"
                           y3="6.34596"
                           yFract="0.751891"
                           z3="6.46251"
                           zFract="0.29084203"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.29374"
                           xFract="0.74570379"
                           y3="8.41598"
                           yFract="0.99715403"
                           z3="4.31315"
                           zFract="0.19411116"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.15049"
                           xFract="0.25479739"
                           y3="6.35892"
                           yFract="0.75342654"
                           z3="6.44666"
                           zFract="0.29012871"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="8.43236"
                           xFract="0.99909479"
                           y3="2.10899"
                           yFract="0.24988033"
                           z3="4.21129"
                           zFract="0.189527"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.00119"
                           xFract="0.000141"
                           y3="0.01971"
                           yFract="0.00233531"
                           z3="6.41312"
                           zFract="0.28861926"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.29249"
                           xFract="0.74555569"
                           y3="4.2366"
                           yFract="0.50196682"
                           z3="4.24627"
                           zFract="0.19110126"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.26346"
                           xFract="0.74211611"
                           y3="2.10852"
                           yFract="0.24982464"
                           z3="6.5309"
                           zFract="0.29391989"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.12568"
                           xFract="0.25185782"
                           y3="8.43177"
                           yFract="0.99902488"
                           z3="4.24818"
                           zFract="0.19118722"/>
                     <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="8.43453"
                           xFract="0.9993519"
                           y3="2.16261"
                           yFract="0.25623341"
                           z3="6.47934"
                           zFract="0.29159946"/>
                     <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="2.11709"
                           xFract="0.25084005"
                           y3="0.00977"
                           yFract="0.00115758"
                           z3="6.31556"
                           zFract="0.28422862"/>
                     <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="8.37126"
                           xFract="0.99185545"
                           y3="8.42406"
                           yFract="0.99811137"
                           z3="4.31322"
                           zFract="0.19411431"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.42257"
                           xFract="0.99793483"
                           y3="0.04121"
                           yFract="0.0048827"
                           z3="8.61638"
                           zFract="0.38777588"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25175"
                           y3="2.14837"
                           yFract="0.25454621"
                           z3="4.26527"
                           zFract="0.19195635"/>
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                           xFract="0.25087796"
                           y3="2.14461"
                           yFract="0.25410071"
                           z3="8.5348"
                           zFract="0.38410441"/>
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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="0.50025829"
                           y3="2.0499"
                           yFract="0.24287915"
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                           zFract="0.28277678"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.74687678"
                           y3="8.41243"
                           yFract="0.99673341"
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                           yFract="0.0000"
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                           xFract="0.50110664"
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                           yFract="0.00451659"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.74909005"
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                           yFract="0.2512654"
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                           xFract="0.75159953"
                           y3="2.12479"
                           yFract="0.25175237"
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="0.99253791"
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                           yFract="0.74597986"
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                           zFract="0.28937039"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="1.99564"
                           xFract="0.23645024"
                           y3="4.2128"
                           yFract="0.49914692"
                           z3="6.3862"
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                           xFract="0.0000"
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                           yFract="0.5000"
                           z3="0.0000"
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                           x3="2.1100"
                           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"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.19">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.99912915"
                           y3="4.15876"
                           yFract="0.49274408"
                           z3="9.69991"
                           zFract="0.4365396"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="6.17719"
                           xFract="0.73189455"
                           y3="4.32766"
                           yFract="0.51275592"
                           z3="8.4794"
                           zFract="0.38161116"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="6.28826"
                           xFract="0.7450545"
                           y3="8.41932"
                           yFract="0.99754976"
                           z3="8.62098"
                           zFract="0.3879829"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.23135"
                           xFract="0.50134479"
                           y3="6.38949"
                           yFract="0.75704858"
                           z3="8.64224"
                           zFract="0.38893969"/>
                     <atom elementType="Ni"
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                           x3="0.00035"
                           xFract="0.00004147"
                           y3="2.01735"
                           yFract="0.23902251"
                           z3="8.50994"
                           zFract="0.3829856"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.23237"
                           xFract="0.26449882"
                           y3="4.23454"
                           yFract="0.50172275"
                           z3="8.42831"
                           zFract="0.37931188"/>
                     <atom elementType="Ni"
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                           x3="4.21409"
                           xFract="0.49929976"
                           y3="0.02011"
                           yFract="0.0023827"
                           z3="6.44833"
                           zFract="0.29020387"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.12955"
                           xFract="0.25231635"
                           y3="4.24237"
                           yFract="0.50265047"
                           z3="4.21651"
                           zFract="0.18976193"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.40943"
                           xFract="0.99637796"
                           y3="6.45739"
                           yFract="0.7650936"
                           z3="8.49198"
                           zFract="0.38217732"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="8.41042"
                           xFract="0.99649526"
                           y3="6.34857"
                           yFract="0.75220024"
                           z3="4.21947"
                           zFract="0.18989514"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.15527"
                           xFract="0.25536374"
                           y3="2.08613"
                           yFract="0.2471718"
                           z3="6.4363"
                           zFract="0.28966247"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="4.24128"
                           xFract="0.50252133"
                           y3="2.11425"
                           yFract="0.25050355"
                           z3="4.23092"
                           zFract="0.19041044"/>
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                           id="a19"
                           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="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.99725829"
                           y3="4.22251"
                           yFract="0.50029739"
                           z3="6.3254"
                           zFract="0.28467147"/>
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                           x3="4.2538"
                           xFract="0.50400474"
                           y3="6.34448"
                           yFract="0.75171564"
                           z3="4.30709"
                           zFract="0.19383843"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49754858"
                           y3="4.19766"
                           yFract="0.49735308"
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                           xFract="0.25419905"
                           y3="0.02579"
                           yFract="0.00305569"
                           z3="8.6931"
                           zFract="0.39122862"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
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                           xFract="0.50057227"
                           y3="2.11829"
                           yFract="0.25098223"
                           z3="8.73431"
                           zFract="0.39308326"/>
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                           x3="6.28742"
                           xFract="0.74495498"
                           y3="6.34596"
                           yFract="0.751891"
                           z3="6.46242"
                           zFract="0.29083798"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.29411"
                           xFract="0.74574763"
                           y3="8.41624"
                           yFract="0.99718483"
                           z3="4.31293"
                           zFract="0.19410126"/>
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                           x3="2.15073"
                           xFract="0.25482583"
                           y3="6.35936"
                           yFract="0.75347867"
                           z3="6.44599"
                           zFract="0.29009856"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           xFract="0.99909123"
                           y3="2.10922"
                           yFract="0.24990758"
                           z3="4.21128"
                           zFract="0.18952655"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00011019"
                           y3="0.01965"
                           yFract="0.0023282"
                           z3="6.41384"
                           zFract="0.28865167"/>
                     <atom elementType="Zn"
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                           xFract="0.74558412"
                           y3="4.23665"
                           yFract="0.50197275"
                           z3="4.24638"
                           zFract="0.19110621"/>
                     <atom elementType="Zn"
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                           xFract="0.74207583"
                           y3="2.1084"
                           yFract="0.24981043"
                           z3="6.53063"
                           zFract="0.29390774"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2500"
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                     <bond atomRefs2="a20 a56" order="S"/>
                     <bond atomRefs2="a20 a54" order="S"/>
                     <bond atomRefs2="a20 a57" order="S"/>
                     <bond atomRefs2="a20 a44" order="S"/>
                     <bond atomRefs2="a21 a63" order="S"/>
                     <bond atomRefs2="a21 a75" order="S"/>
                     <bond atomRefs2="a21 a43" order="S"/>
                     <bond atomRefs2="a22 a80" order="S"/>
                     <bond atomRefs2="a22 a70" order="S"/>
                     <bond atomRefs2="a22 a77" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a50" order="S"/>
                     <bond atomRefs2="a23 a49" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a23 a42" order="S"/>
                     <bond atomRefs2="a23 a64" order="S"/>
                     <bond atomRefs2="a24 a77" order="S"/>
                     <bond atomRefs2="a24 a53" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
                     <bond atomRefs2="a25 a58" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a74" order="S"/>
                     <bond atomRefs2="a26 a72" order="S"/>
                     <bond atomRefs2="a26 a64" order="S"/>
                     <bond atomRefs2="a27 a58" order="S"/>
                     <bond atomRefs2="a27 a61" order="S"/>
                     <bond atomRefs2="a27 a51" order="S"/>
                     <bond atomRefs2="a27 a78" order="S"/>
                     <bond atomRefs2="a28 a63" order="S"/>
                     <bond atomRefs2="a28 a73" order="S"/>
                     <bond atomRefs2="a28 a75" order="S"/>
                     <bond atomRefs2="a28 a55" order="S"/>
                     <bond atomRefs2="a29 a69" order="S"/>
                     <bond atomRefs2="a29 a62" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a31 a80" order="S"/>
                     <bond atomRefs2="a32 a70" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a32 a65" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a33 a42" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a79" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a39 a79" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a41 a70" 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="8.42976"
                           xFract="0.99878673"
                           y3="4.15532"
                           yFract="0.49233649"
                           z3="9.7137"
                           zFract="0.43716022"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.16612"
                           xFract="0.73058294"
                           y3="4.33022"
                           yFract="0.51305924"
                           z3="8.48339"
                           zFract="0.38179073"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.30886"
                           xFract="0.74749526"
                           y3="8.42454"
                           yFract="0.99816825"
                           z3="8.61421"
                           zFract="0.38767822"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.23192"
                           xFract="0.50141232"
                           y3="6.37595"
                           yFract="0.75544431"
                           z3="8.64127"
                           zFract="0.38889604"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0012"
                           xFract="0.00014218"
                           y3="2.00423"
                           yFract="0.23746801"
                           z3="8.51966"
                           zFract="0.38342304"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.24496"
                           xFract="0.26599052"
                           y3="4.23169"
                           yFract="0.50138507"
                           z3="8.43689"
                           zFract="0.37969802"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.21555"
                           xFract="0.49947275"
                           y3="0.02151"
                           yFract="0.00254858"
                           z3="6.4475"
                           zFract="0.29016652"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.13021"
                           xFract="0.25239455"
                           y3="4.24357"
                           yFract="0.50279265"
                           z3="4.21656"
                           zFract="0.18976418"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.41017"
                           xFract="0.99646564"
                           y3="6.46949"
                           yFract="0.76652725"
                           z3="8.49258"
                           zFract="0.38220432"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="8.40988"
                           xFract="0.99643128"
                           y3="6.34904"
                           yFract="0.75225592"
                           z3="4.2167"
                           zFract="0.18977048"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.15541"
                           xFract="0.25538033"
                           y3="2.08616"
                           yFract="0.24717536"
                           z3="6.43262"
                           zFract="0.28949685"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.24082"
                           xFract="0.50246682"
                           y3="2.11953"
                           yFract="0.25112915"
                           z3="4.23131"
                           zFract="0.19042799"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="8.41912"
                           xFract="0.99752607"
                           y3="4.22012"
                           yFract="0.50001422"
                           z3="6.3004"
                           zFract="0.28354635"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.25337"
                           xFract="0.50395379"
                           y3="6.34379"
                           yFract="0.75163389"
                           z3="4.30765"
                           zFract="0.19386364"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.1982"
                           xFract="0.49741706"
                           y3="4.20199"
                           yFract="0.49786611"
                           z3="6.46078"
                           zFract="0.29076418"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1348"
                           xFract="0.25293839"
                           y3="0.02909"
                           yFract="0.00344668"
                           z3="8.68938"
                           zFract="0.39106121"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.22392"
                           xFract="0.50046445"
                           y3="2.12596"
                           yFract="0.251891"
                           z3="8.73314"
                           zFract="0.3930306"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.28883"
                           xFract="0.74512204"
                           y3="6.34592"
                           yFract="0.75188626"
                           z3="6.46164"
                           zFract="0.29080288"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.29739"
                           xFract="0.74613626"
                           y3="8.41862"
                           yFract="0.99746682"
                           z3="4.31097"
                           zFract="0.19401305"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.15289"
                           xFract="0.25508175"
                           y3="6.3633"
                           yFract="0.7539455"
                           z3="6.43989"
                           zFract="0.28982403"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="8.43205"
                           xFract="0.99905806"
                           y3="2.11135"
                           yFract="0.25015995"
                           z3="4.21125"
                           zFract="0.1895252"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="-0.00146"
                           xFract="-0.00017299"
                           y3="0.01915"
                           yFract="0.00226896"
                           z3="6.42033"
                           zFract="0.28894374"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.29487"
                           xFract="0.74583768"
                           y3="4.23715"
                           yFract="0.50203199"
                           z3="4.24735"
                           zFract="0.19114986"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.2600"
                           xFract="0.74170616"
                           y3="2.10726"
                           yFract="0.24967536"
                           z3="6.52815"
                           zFract="0.29379613"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.12161"
                           xFract="0.25137559"
                           y3="8.43218"
                           yFract="0.99907346"
                           z3="4.24776"
                           zFract="0.19116832"/>
                     <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="8.43381"
                           xFract="0.99926659"
                           y3="2.16622"
                           yFract="0.25666114"
                           z3="6.4715"
                           zFract="0.29124662"/>
                     <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="2.11862"
                           xFract="0.25102133"
                           y3="0.00918"
                           yFract="0.00108768"
                           z3="6.31225"
                           zFract="0.28407966"/>
                     <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="8.37204"
                           xFract="0.99194787"
                           y3="8.42386"
                           yFract="0.99808768"
                           z3="4.30189"
                           zFract="0.19360441"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.41873"
                           xFract="0.99747986"
                           y3="0.03304"
                           yFract="0.00391469"
                           z3="8.60848"
                           zFract="0.38742034"/>
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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"
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                           xFract="0.25195735"
                           y3="2.15004"
                           yFract="0.25474408"
                           z3="4.26277"
                           zFract="0.19184383"/>
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                           x3="2.11714"
                           xFract="0.25084597"
                           y3="2.1427"
                           yFract="0.25387441"
                           z3="8.5341"
                           zFract="0.38407291"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50039336"
                           y3="2.06741"
                           yFract="0.24495379"
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                           zFract="0.28270252"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74602251"
                           y3="8.41297"
                           yFract="0.99679739"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.50435427"
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                           yFract="0.00114573"
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                           xFract="0.50141469"
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                           yFract="0.00386611"
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                           xFract="0.7500"
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                           yFract="0.2500"
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                           xFract="0.74861374"
                           y3="2.11914"
                           yFract="0.25108294"
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                           xFract="0.75132701"
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                           yFract="0.25110545"
                           z3="8.64241"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="0.99277962"
                           y3="6.29028"
                           yFract="0.74529384"
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                           zFract="0.28998605"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="1.98879"
                           xFract="0.23563863"
                           y3="4.21598"
                           yFract="0.4995237"
                           z3="6.39416"
                           zFract="0.28776598"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
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                           xFract="0.00134242"
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                           yFract="0.50412441"
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                           yFract="0.50919787"
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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.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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                           xFract="0.99895379"
                           y3="4.1570"
                           yFract="0.49253555"
                           z3="9.70697"
                           zFract="0.43685734"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.73122275"
                           y3="4.32897"
                           yFract="0.51291114"
                           z3="8.48144"
                           zFract="0.38170297"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
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                     <atom elementType="Ni"
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                           xFract="0.7463045"
                           y3="8.4220"
                           yFract="0.9978673"
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                           zFract="0.38782673"/>
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                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           xFract="0.50137915"
                           y3="6.38256"
                           yFract="0.75622749"
                           z3="8.64174"
                           zFract="0.38891719"/>
                     <atom elementType="Ni"
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                           x3="0.00078"
                           xFract="0.00009242"
                           y3="2.01063"
                           yFract="0.2382263"
                           z3="8.51492"
                           zFract="0.38320972"/>
                     <atom elementType="Ni"
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                           xFract="0.26526303"
                           y3="4.23308"
                           yFract="0.50154976"
                           z3="8.43271"
                           zFract="0.3795099"/>
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                           xFract="0.49938863"
                           y3="0.02083"
                           yFract="0.00246801"
                           z3="6.4479"
                           zFract="0.29018452"/>
                     <atom elementType="Ni"
                           id="a11"
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.12989"
                           xFract="0.25235664"
                           y3="4.24299"
                           yFract="0.50272393"
                           z3="4.21654"
                           zFract="0.18976328"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="8.40981"
                           xFract="0.99642299"
                           y3="6.46358"
                           yFract="0.76582701"
                           z3="8.49229"
                           zFract="0.38219127"/>
                     <atom elementType="Mg"
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                           x3="8.41015"
                           xFract="0.99646327"
                           y3="6.34881"
                           yFract="0.75222867"
                           z3="4.21805"
                           zFract="0.18983123"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.15534"
                           xFract="0.25537204"
                           y3="2.08614"
                           yFract="0.24717299"
                           z3="6.43442"
                           zFract="0.28957786"/>
                     <atom elementType="Mg"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.24104"
                           xFract="0.50249289"
                           y3="2.11696"
                           yFract="0.25082464"
                           z3="4.23112"
                           zFract="0.19041944"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
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                           y3="4.22128"
                           yFract="0.50015166"
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                           zFract="0.28409496"/>
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                           xFract="0.50397867"
                           y3="6.34412"
                           yFract="0.75167299"
                           z3="4.30737"
                           zFract="0.19385104"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.49748104"
                           y3="4.19988"
                           yFract="0.49761611"
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                           y3="0.02748"
                           yFract="0.00325592"
                           z3="8.69119"
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                           y3="4.2200"
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                           xFract="0.50051659"
                           y3="2.12222"
                           yFract="0.25144787"
                           z3="8.73371"
                           zFract="0.39305626"/>
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                           xFract="0.74504028"
                           y3="6.34594"
                           yFract="0.75188863"
                           z3="6.46202"
                           zFract="0.29081998"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.74594668"
                           y3="8.41746"
                           yFract="0.99732938"
                           z3="4.31192"
                           zFract="0.19405581"/>
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                           xFract="0.25495735"
                           y3="6.36138"
                           yFract="0.75371801"
                           z3="6.44286"
                           zFract="0.2899577"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.99907464"
                           y3="2.11031"
                           yFract="0.25003673"
                           z3="4.21126"
                           zFract="0.18952565"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="0.0194"
                           yFract="0.00229858"
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                           zFract="0.28880108"/>
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                           y3="4.23691"
                           yFract="0.50200355"
                           z3="4.24688"
                           zFract="0.19112871"/>
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                           xFract="0.74188626"
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                           yFract="0.24974052"
                           z3="6.52936"
                           zFract="0.29385059"/>
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                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a19 a49" order="S"/>
                     <bond atomRefs2="a19 a76" order="S"/>
                     <bond atomRefs2="a20 a52" order="S"/>
                     <bond atomRefs2="a20 a56" order="S"/>
                     <bond atomRefs2="a20 a54" order="S"/>
                     <bond atomRefs2="a20 a57" order="S"/>
                     <bond atomRefs2="a20 a44" order="S"/>
                     <bond atomRefs2="a21 a63" order="S"/>
                     <bond atomRefs2="a21 a75" order="S"/>
                     <bond atomRefs2="a21 a43" order="S"/>
                     <bond atomRefs2="a22 a80" order="S"/>
                     <bond atomRefs2="a22 a70" order="S"/>
                     <bond atomRefs2="a22 a77" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a50" order="S"/>
                     <bond atomRefs2="a23 a49" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a23 a42" order="S"/>
                     <bond atomRefs2="a23 a64" order="S"/>
                     <bond atomRefs2="a24 a77" order="S"/>
                     <bond atomRefs2="a24 a53" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
                     <bond atomRefs2="a25 a58" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a74" order="S"/>
                     <bond atomRefs2="a26 a72" order="S"/>
                     <bond atomRefs2="a26 a64" order="S"/>
                     <bond atomRefs2="a27 a58" order="S"/>
                     <bond atomRefs2="a27 a61" order="S"/>
                     <bond atomRefs2="a27 a51" order="S"/>
                     <bond atomRefs2="a27 a78" order="S"/>
                     <bond atomRefs2="a28 a63" order="S"/>
                     <bond atomRefs2="a28 a73" order="S"/>
                     <bond atomRefs2="a28 a75" order="S"/>
                     <bond atomRefs2="a28 a55" order="S"/>
                     <bond atomRefs2="a29 a69" order="S"/>
                     <bond atomRefs2="a29 a62" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a31 a80" order="S"/>
                     <bond atomRefs2="a32 a70" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a32 a65" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a33 a42" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a79" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a39 a79" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a41 a70" 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="8.43035"
                           xFract="0.99885664"
                           y3="4.15666"
                           yFract="0.49249526"
                           z3="9.7118"
                           zFract="0.43707471"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.17355"
                           xFract="0.73146327"
                           y3="4.32893"
                           yFract="0.5129064"
                           z3="8.48146"
                           zFract="0.38170387"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.29853"
                           xFract="0.74627133"
                           y3="8.42195"
                           yFract="0.99786137"
                           z3="8.61564"
                           zFract="0.38774257"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.23146"
                           xFract="0.50135782"
                           y3="6.38241"
                           yFract="0.75620972"
                           z3="8.6408"
                           zFract="0.38887489"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.00138"
                           xFract="0.00016351"
                           y3="2.01309"
                           yFract="0.23851777"
                           z3="8.5149"
                           zFract="0.38320882"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.23572"
                           xFract="0.26489573"
                           y3="4.23281"
                           yFract="0.50151777"
                           z3="8.43411"
                           zFract="0.37957291"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.21502"
                           xFract="0.49940995"
                           y3="0.02045"
                           yFract="0.00242299"
                           z3="6.44868"
                           zFract="0.29021962"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.13142"
                           xFract="0.25253791"
                           y3="4.24323"
                           yFract="0.50275237"
                           z3="4.21672"
                           zFract="0.18977138"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.41075"
                           xFract="0.99653436"
                           y3="6.45944"
                           yFract="0.76533649"
                           z3="8.49314"
                           zFract="0.38222952"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="8.41044"
                           xFract="0.99649763"
                           y3="6.34997"
                           yFract="0.75236611"
                           z3="4.21768"
                           zFract="0.18981458"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1552"
                           xFract="0.25535545"
                           y3="2.08698"
                           yFract="0.24727251"
                           z3="6.43388"
                           zFract="0.28955356"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.24056"
                           xFract="0.50243602"
                           y3="2.11822"
                           yFract="0.25097393"
                           z3="4.23083"
                           zFract="0.19040639"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="8.41771"
                           xFract="0.997359"
                           y3="4.22123"
                           yFract="0.50014573"
                           z3="6.31111"
                           zFract="0.28402835"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.25365"
                           xFract="0.50398697"
                           y3="6.34448"
                           yFract="0.75171564"
                           z3="4.30718"
                           zFract="0.19384248"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.19839"
                           xFract="0.49743957"
                           y3="4.20126"
                           yFract="0.49777962"
                           z3="6.4569"
                           zFract="0.29058956"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1409"
                           xFract="0.25366114"
                           y3="0.02765"
                           yFract="0.00327607"
                           z3="8.68986"
                           zFract="0.39108281"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.22424"
                           xFract="0.50050237"
                           y3="2.12117"
                           yFract="0.25132346"
                           z3="8.73279"
                           zFract="0.39301485"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.28932"
                           xFract="0.74518009"
                           y3="6.34483"
                           yFract="0.75175711"
                           z3="6.46191"
                           zFract="0.29081503"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.29577"
                           xFract="0.74594431"
                           y3="8.41822"
                           yFract="0.99741943"
                           z3="4.31061"
                           zFract="0.19399685"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.15187"
                           xFract="0.2549609"
                           y3="6.36115"
                           yFract="0.75369076"
                           z3="6.44203"
                           zFract="0.28992034"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="8.43211"
                           xFract="0.99906517"
                           y3="2.10943"
                           yFract="0.24993246"
                           z3="4.21187"
                           zFract="0.18955311"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="-0.00037"
                           xFract="-0.00004384"
                           y3="0.01938"
                           yFract="0.00229621"
                           z3="6.41549"
                           zFract="0.28872592"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.29295"
                           xFract="0.74561019"
                           y3="4.23725"
                           yFract="0.50204384"
                           z3="4.24731"
                           zFract="0.19114806"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.26169"
                           xFract="0.7419064"
                           y3="2.10879"
                           yFract="0.24985664"
                           z3="6.52923"
                           zFract="0.29384473"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.12269"
                           xFract="0.25150355"
                           y3="8.43252"
                           yFract="0.99911374"
                           z3="4.24682"
                           zFract="0.19112601"/>
                     <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="8.43355"
                           xFract="0.99923578"
                           y3="2.16227"
                           yFract="0.25619313"
                           z3="6.47474"
                           zFract="0.29139244"/>
                     <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="2.1179"
                           xFract="0.25093602"
                           y3="0.01013"
                           yFract="0.00120024"
                           z3="6.31299"
                           zFract="0.28411296"/>
                     <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="8.37236"
                           xFract="0.99198578"
                           y3="8.42378"
                           yFract="0.9980782"
                           z3="4.3077"
                           zFract="0.19386589"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.41929"
                           xFract="0.99754621"
                           y3="0.03613"
                           yFract="0.00428081"
                           z3="8.61108"
                           zFract="0.38753735"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25183768"
                           y3="2.15027"
                           yFract="0.25477133"
                           z3="4.26392"
                           zFract="0.19189559"/>
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                           xFract="0.2508827"
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                           yFract="0.2538282"
                           z3="8.53472"
                           zFract="0.38410081"/>
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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="0.50029502"
                           y3="2.06241"
                           yFract="0.24436137"
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                           zFract="0.28274437"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.74634005"
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                           yFract="0.99677133"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.50453436"
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                           yFract="0.00406754"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.74883649"
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                           yFract="0.25119076"
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                           xFract="0.7513519"
                           y3="2.12032"
                           yFract="0.25122275"
                           z3="8.64381"
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="0.99259834"
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                           yFract="0.74572512"
                           z3="6.43875"
                           zFract="0.28977273"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="1.99222"
                           xFract="0.23604502"
                           y3="4.21506"
                           yFract="0.49941469"
                           z3="6.39275"
                           zFract="0.28770252"/>
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
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                           xFract="0.00119076"
                           y3="4.29636"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.25">
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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="0.99871209"
                           y3="4.15615"
                           yFract="0.49243483"
                           z3="9.71904"
                           zFract="0.43740054"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
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                           x3="6.17659"
                           xFract="0.73182346"
                           y3="4.32886"
                           yFract="0.5128981"
                           z3="8.48147"
                           zFract="0.38170432"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           x3="6.2981"
                           xFract="0.74622038"
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                           yFract="0.99785308"
                           z3="8.61284"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="0.50132464"
                           y3="6.3822"
                           yFract="0.75618483"
                           z3="8.6394"
                           zFract="0.38881188"/>
                     <atom elementType="Ni"
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                           x3="0.00228"
                           xFract="0.00027014"
                           y3="2.01678"
                           yFract="0.23895498"
                           z3="8.51488"
                           zFract="0.38320792"/>
                     <atom elementType="Ni"
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                           xFract="0.2643436"
                           y3="4.2324"
                           yFract="0.50146919"
                           z3="8.43623"
                           zFract="0.37966832"/>
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                           x3="4.21529"
                           xFract="0.49944194"
                           y3="0.01988"
                           yFract="0.00235545"
                           z3="6.44984"
                           zFract="0.29027183"/>
                     <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="Mg"
                           id="a12"
                           x3="2.13371"
                           xFract="0.25280924"
                           y3="4.24359"
                           yFract="0.50279502"
                           z3="4.21699"
                           zFract="0.18978353"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.41217"
                           xFract="0.99670261"
                           y3="6.45321"
                           yFract="0.76459834"
                           z3="8.49443"
                           zFract="0.38228758"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="8.41088"
                           xFract="0.99654976"
                           y3="6.35172"
                           yFract="0.75257346"
                           z3="4.21713"
                           zFract="0.18978983"/>
                     <atom elementType="Mg"
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                           x3="2.15498"
                           xFract="0.25532938"
                           y3="2.08822"
                           yFract="0.24741943"
                           z3="6.43307"
                           zFract="0.2895171"/>
                     <atom elementType="Mg"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a18"
                           x3="4.23984"
                           xFract="0.50235071"
                           y3="2.12012"
                           yFract="0.25119905"
                           z3="4.2304"
                           zFract="0.19038704"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           y3="4.22115"
                           yFract="0.50013626"
                           z3="6.3089"
                           zFract="0.28392889"/>
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                           xFract="0.50399882"
                           y3="6.34502"
                           yFract="0.75177962"
                           z3="4.30689"
                           zFract="0.19382943"/>
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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="0.49737559"
                           y3="4.20333"
                           yFract="0.49802488"
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                           zFract="0.29056751"/>
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                           yFract="0.00330687"
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                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
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                           y3="2.1196"
                           yFract="0.25113744"
                           z3="8.73141"
                           zFract="0.39295275"/>
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                           xFract="0.74538863"
                           y3="6.34317"
                           yFract="0.75156043"
                           z3="6.46175"
                           zFract="0.29080783"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.74594194"
                           y3="8.41935"
                           yFract="0.99755332"
                           z3="4.30863"
                           zFract="0.19390774"/>
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                           xFract="0.25496564"
                           y3="6.36081"
                           yFract="0.75365047"
                           z3="6.44078"
                           zFract="0.28986409"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.99905213"
                           y3="2.10809"
                           yFract="0.2497737"
                           z3="4.21277"
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00005806"
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                           yFract="0.00229502"
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                           zFract="0.28861251"/>
                     <atom elementType="Zn"
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                           xFract="0.74545616"
                           y3="4.23776"
                           yFract="0.50210427"
                           z3="4.24795"
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                           xFract="0.74193483"
                           y3="2.11026"
                           yFract="0.25003081"
                           z3="6.52905"
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                           xFract="0.5000"
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                     <bond atomRefs2="a19 a69" order="S"/>
                     <bond atomRefs2="a19 a64" order="S"/>
                     <bond atomRefs2="a19 a66" order="S"/>
                     <bond atomRefs2="a19 a49" order="S"/>
                     <bond atomRefs2="a19 a76" order="S"/>
                     <bond atomRefs2="a20 a52" order="S"/>
                     <bond atomRefs2="a20 a56" order="S"/>
                     <bond atomRefs2="a20 a54" order="S"/>
                     <bond atomRefs2="a20 a57" order="S"/>
                     <bond atomRefs2="a20 a44" order="S"/>
                     <bond atomRefs2="a21 a63" order="S"/>
                     <bond atomRefs2="a21 a75" order="S"/>
                     <bond atomRefs2="a21 a43" order="S"/>
                     <bond atomRefs2="a22 a80" order="S"/>
                     <bond atomRefs2="a22 a77" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a50" order="S"/>
                     <bond atomRefs2="a23 a49" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a23 a42" order="S"/>
                     <bond atomRefs2="a23 a64" order="S"/>
                     <bond atomRefs2="a24 a77" order="S"/>
                     <bond atomRefs2="a24 a53" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
                     <bond atomRefs2="a25 a58" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a74" order="S"/>
                     <bond atomRefs2="a26 a72" order="S"/>
                     <bond atomRefs2="a26 a64" order="S"/>
                     <bond atomRefs2="a27 a58" order="S"/>
                     <bond atomRefs2="a27 a61" order="S"/>
                     <bond atomRefs2="a27 a51" order="S"/>
                     <bond atomRefs2="a27 a78" order="S"/>
                     <bond atomRefs2="a28 a63" order="S"/>
                     <bond atomRefs2="a28 a73" order="S"/>
                     <bond atomRefs2="a28 a55" order="S"/>
                     <bond atomRefs2="a28 a75" order="S"/>
                     <bond atomRefs2="a29 a69" order="S"/>
                     <bond atomRefs2="a29 a62" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a31 a80" order="S"/>
                     <bond atomRefs2="a32 a70" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a32 a65" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a33 a42" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a79" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a39 a79" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.27">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="8.42814"
                           xFract="0.99859479"
                           y3="4.15515"
                           yFract="0.49231635"
                           z3="9.72949"
                           zFract="0.43787084"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.17852"
                           xFract="0.73205213"
                           y3="4.32863"
                           yFract="0.51287085"
                           z3="8.48165"
                           zFract="0.38171242"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.29772"
                           xFract="0.74617536"
                           y3="8.42168"
                           yFract="0.99782938"
                           z3="8.61089"
                           zFract="0.3875288"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.23086"
                           xFract="0.50128673"
                           y3="6.38221"
                           yFract="0.75618602"
                           z3="8.63841"
                           zFract="0.38876733"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.00277"
                           xFract="0.0003282"
                           y3="2.01867"
                           yFract="0.23917891"
                           z3="8.51479"
                           zFract="0.38320387"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.22857"
                           xFract="0.26404858"
                           y3="4.23222"
                           yFract="0.50144787"
                           z3="8.43775"
                           zFract="0.37973672"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.21532"
                           xFract="0.4994455"
                           y3="0.01964"
                           yFract="0.00232701"
                           z3="6.45008"
                           zFract="0.29028263"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.13489"
                           xFract="0.25294905"
                           y3="4.24399"
                           yFract="0.50284242"
                           z3="4.21703"
                           zFract="0.18978533"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.41309"
                           xFract="0.99681161"
                           y3="6.44976"
                           yFract="0.76418957"
                           z3="8.4954"
                           zFract="0.38233123"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="8.41113"
                           xFract="0.99657938"
                           y3="6.35261"
                           yFract="0.75267891"
                           z3="4.21675"
                           zFract="0.18977273"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.15494"
                           xFract="0.25532464"
                           y3="2.08889"
                           yFract="0.24749882"
                           z3="6.43277"
                           zFract="0.2895036"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.23944"
                           xFract="0.50230332"
                           y3="2.12103"
                           yFract="0.25130687"
                           z3="4.23023"
                           zFract="0.19037939"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="8.41711"
                           xFract="0.99728791"
                           y3="4.22107"
                           yFract="0.50012678"
                           z3="6.30755"
                           zFract="0.28386814"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.25388"
                           xFract="0.50401422"
                           y3="6.34578"
                           yFract="0.75186967"
                           z3="4.30663"
                           zFract="0.19381773"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.19753"
                           xFract="0.49733768"
                           y3="4.20464"
                           yFract="0.49818009"
                           z3="6.45613"
                           zFract="0.29055491"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.14312"
                           xFract="0.25392417"
                           y3="0.02792"
                           yFract="0.00330806"
                           z3="8.68645"
                           zFract="0.39092934"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.22398"
                           xFract="0.50047156"
                           y3="2.11854"
                           yFract="0.25101185"
                           z3="8.73038"
                           zFract="0.39290639"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.29212"
                           xFract="0.74551185"
                           y3="6.34231"
                           yFract="0.75145853"
                           z3="6.46166"
                           zFract="0.29080378"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.29551"
                           xFract="0.74591351"
                           y3="8.41996"
                           yFract="0.99762559"
                           z3="4.30741"
                           zFract="0.19385284"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.15188"
                           xFract="0.25496209"
                           y3="6.36081"
                           yFract="0.75365047"
                           z3="6.44003"
                           zFract="0.28983033"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="8.43198"
                           xFract="0.99904976"
                           y3="2.10738"
                           yFract="0.24968957"
                           z3="4.21325"
                           zFract="0.18961521"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="-0.00049"
                           xFract="-0.00005806"
                           y3="0.01912"
                           yFract="0.0022654"
                           z3="6.41178"
                           zFract="0.28855896"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.29095"
                           xFract="0.74537322"
                           y3="4.23826"
                           yFract="0.50216351"
                           z3="4.2482"
                           zFract="0.19118812"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.26197"
                           xFract="0.74193957"
                           y3="2.11104"
                           yFract="0.25012322"
                           z3="6.52918"
                           zFract="0.29384248"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.12137"
                           xFract="0.25134716"
                           y3="8.43381"
                           yFract="0.99926659"
                           z3="4.24417"
                           zFract="0.19100675"/>
                     <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="8.43213"
                           xFract="0.99906754"
                           y3="2.15712"
                           yFract="0.25558294"
                           z3="6.47434"
                           zFract="0.29137444"/>
                     <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="2.1180"
                           xFract="0.25094787"
                           y3="0.01176"
                           yFract="0.00139336"
                           z3="6.31116"
                           zFract="0.2840306"/>
                     <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="8.37394"
                           xFract="0.99217299"
                           y3="8.42351"
                           yFract="0.99804621"
                           z3="4.30972"
                           zFract="0.1939568"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.41621"
                           xFract="0.99718128"
                           y3="0.03518"
                           yFract="0.00416825"
                           z3="8.60883"
                           zFract="0.38743609"/>
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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="0.25176066"
                           y3="2.15275"
                           yFract="0.25506517"
                           z3="4.26409"
                           zFract="0.19190324"/>
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                           xFract="0.25093009"
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                           yFract="0.25347393"
                           z3="8.53548"
                           zFract="0.38413501"/>
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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="0.50022512"
                           y3="2.06884"
                           yFract="0.24512322"
                           z3="6.28307"
                           zFract="0.28276643"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           yFract="0.99678081"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.50470853"
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                           xFract="0.50164573"
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                           xFract="0.7500"
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                           yFract="0.2500"
                           z3="0.0000"
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                           xFract="0.74888626"
                           y3="2.12086"
                           yFract="0.25128673"
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                           xFract="0.75112915"
                           y3="2.11697"
                           yFract="0.25082583"
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="0.99241706"
                           y3="6.29607"
                           yFract="0.74597986"
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                           zFract="0.28989784"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="1.99268"
                           xFract="0.23609953"
                           y3="4.21606"
                           yFract="0.49953318"
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                           zFract="0.28793204"/>
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                           xFract="0.0000"
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                           yFract="0.5000"
                           z3="0.0000"
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                           xFract="0.00164692"
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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.28">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.99855687"
                           y3="4.15481"
                           yFract="0.49227607"
                           z3="9.73294"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
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                           y3="4.32856"
                           yFract="0.51286256"
                           z3="8.4817"
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                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           xFract="0.74616114"
                           y3="8.42162"
                           yFract="0.99782227"
                           z3="8.61025"
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                           y3="6.3300"
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                           zFract="0.09495005"/>
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                           xFract="0.5012737"
                           y3="6.38222"
                           yFract="0.7561872"
                           z3="8.63808"
                           zFract="0.38875248"/>
                     <atom elementType="Ni"
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                           xFract="0.00034716"
                           y3="2.01929"
                           yFract="0.23925237"
                           z3="8.51476"
                           zFract="0.38320252"/>
                     <atom elementType="Ni"
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                           xFract="0.26395142"
                           y3="4.23216"
                           yFract="0.50144076"
                           z3="8.43825"
                           zFract="0.37975923"/>
                     <atom elementType="Ni"
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                           xFract="0.49944668"
                           y3="0.01956"
                           yFract="0.00231754"
                           z3="6.45016"
                           zFract="0.29028623"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.13529"
                           xFract="0.25299645"
                           y3="4.24412"
                           yFract="0.50285782"
                           z3="4.21704"
                           zFract="0.18978578"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="8.4134"
                           xFract="0.99684834"
                           y3="6.44862"
                           yFract="0.7640545"
                           z3="8.49571"
                           zFract="0.38234518"/>
                     <atom elementType="Mg"
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                           x3="8.41122"
                           xFract="0.99659005"
                           y3="6.3529"
                           yFract="0.75271327"
                           z3="4.21662"
                           zFract="0.18976688"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.15492"
                           xFract="0.25532227"
                           y3="2.08911"
                           yFract="0.24752488"
                           z3="6.43267"
                           zFract="0.2894991"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50228791"
                           y3="2.12132"
                           yFract="0.25134123"
                           z3="4.23018"
                           zFract="0.19037714"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
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                           xFract="0.99728318"
                           y3="4.22104"
                           yFract="0.50012322"
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                           zFract="0.28384833"/>
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                           xFract="0.50401896"
                           y3="6.34603"
                           yFract="0.75189929"
                           z3="4.30654"
                           zFract="0.19381368"/>
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                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                           y3="4.20507"
                           yFract="0.49823104"
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                           y3="0.02792"
                           yFract="0.00330806"
                           z3="8.68599"
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                           y3="4.2200"
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                           y3="2.11819"
                           yFract="0.25097038"
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                           zFract="0.39289154"/>
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                           xFract="0.74555213"
                           y3="6.34203"
                           yFract="0.75142536"
                           z3="6.46163"
                           zFract="0.29080243"/>
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.74590403"
                           y3="8.42016"
                           yFract="0.99764929"
                           z3="4.30701"
                           zFract="0.19383483"/>
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                           xFract="0.25496209"
                           y3="6.36081"
                           yFract="0.75365047"
                           z3="6.43978"
                           zFract="0.28981908"/>
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                           xFract="0.0000"
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                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           y3="2.10715"
                           yFract="0.24966232"
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                           zFract="0.18962196"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00005806"
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                           yFract="0.00225592"
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                           zFract="0.2885414"/>
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                           y3="4.23842"
                           yFract="0.50218246"
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                           y3="2.1113"
                           yFract="0.25015403"
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                     <bond atomRefs2="a19 a69" order="S"/>
                     <bond atomRefs2="a19 a64" order="S"/>
                     <bond atomRefs2="a19 a66" order="S"/>
                     <bond atomRefs2="a19 a49" order="S"/>
                     <bond atomRefs2="a19 a76" order="S"/>
                     <bond atomRefs2="a20 a52" order="S"/>
                     <bond atomRefs2="a20 a56" order="S"/>
                     <bond atomRefs2="a20 a54" order="S"/>
                     <bond atomRefs2="a20 a57" order="S"/>
                     <bond atomRefs2="a20 a44" order="S"/>
                     <bond atomRefs2="a21 a63" order="S"/>
                     <bond atomRefs2="a21 a37" order="S"/>
                     <bond atomRefs2="a21 a75" order="S"/>
                     <bond atomRefs2="a21 a43" order="S"/>
                     <bond atomRefs2="a22 a80" order="S"/>
                     <bond atomRefs2="a22 a77" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a50" order="S"/>
                     <bond atomRefs2="a23 a49" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a23 a42" order="S"/>
                     <bond atomRefs2="a23 a64" order="S"/>
                     <bond atomRefs2="a24 a77" order="S"/>
                     <bond atomRefs2="a24 a53" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
                     <bond atomRefs2="a25 a58" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a74" order="S"/>
                     <bond atomRefs2="a26 a72" order="S"/>
                     <bond atomRefs2="a26 a64" order="S"/>
                     <bond atomRefs2="a27 a58" order="S"/>
                     <bond atomRefs2="a27 a61" order="S"/>
                     <bond atomRefs2="a27 a51" order="S"/>
                     <bond atomRefs2="a27 a78" order="S"/>
                     <bond atomRefs2="a28 a63" order="S"/>
                     <bond atomRefs2="a28 a55" order="S"/>
                     <bond atomRefs2="a28 a75" order="S"/>
                     <bond atomRefs2="a28 a73" order="S"/>
                     <bond atomRefs2="a29 a69" order="S"/>
                     <bond atomRefs2="a29 a62" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a31 a80" order="S"/>
                     <bond atomRefs2="a32 a70" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a32 a65" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a33 a42" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a79" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a39 a79" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.30">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="8.42632"
                           xFract="0.99837915"
                           y3="4.15427"
                           yFract="0.49221209"
                           z3="9.74364"
                           zFract="0.43850765"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.18132"
                           xFract="0.73238389"
                           y3="4.32796"
                           yFract="0.51279147"
                           z3="8.48236"
                           zFract="0.38174437"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.29732"
                           xFract="0.74612796"
                           y3="8.42111"
                           yFract="0.99776185"
                           z3="8.60705"
                           zFract="0.38735599"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.23001"
                           xFract="0.50118602"
                           y3="6.38211"
                           yFract="0.75617417"
                           z3="8.6366"
                           zFract="0.38868587"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.00341"
                           xFract="0.00040403"
                           y3="2.01989"
                           yFract="0.23932346"
                           z3="8.51478"
                           zFract="0.38320342"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.22602"
                           xFract="0.26374645"
                           y3="4.2321"
                           yFract="0.50143365"
                           z3="8.44073"
                           zFract="0.37987084"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.21515"
                           xFract="0.49942536"
                           y3="0.01945"
                           yFract="0.0023045"
                           z3="6.44912"
                           zFract="0.29023942"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.13626"
                           xFract="0.25311137"
                           y3="4.24512"
                           yFract="0.5029763"
                           z3="4.2167"
                           zFract="0.18977048"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.41466"
                           xFract="0.99699763"
                           y3="6.44577"
                           yFract="0.76371682"
                           z3="8.49721"
                           zFract="0.38241269"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="8.41147"
                           xFract="0.99661967"
                           y3="6.35352"
                           yFract="0.75278673"
                           z3="4.2160"
                           zFract="0.18973897"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.15502"
                           xFract="0.25533412"
                           y3="2.08976"
                           yFract="0.2476019"
                           z3="6.43265"
                           zFract="0.2894982"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.23884"
                           xFract="0.50223223"
                           y3="2.12196"
                           yFract="0.25141706"
                           z3="4.23024"
                           zFract="0.19037984"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="8.41738"
                           xFract="0.99731991"
                           y3="4.22079"
                           yFract="0.5000936"
                           z3="6.30486"
                           zFract="0.28374707"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.25427"
                           xFract="0.50406043"
                           y3="6.34795"
                           yFract="0.75212678"
                           z3="4.30605"
                           zFract="0.19379163"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.19702"
                           xFract="0.49727725"
                           y3="4.20688"
                           yFract="0.4984455"
                           z3="6.45593"
                           zFract="0.2905459"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.14417"
                           xFract="0.25404858"
                           y3="0.02765"
                           yFract="0.00327607"
                           z3="8.68377"
                           zFract="0.39080873"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.22392"
                           xFract="0.50046445"
                           y3="2.11688"
                           yFract="0.25081517"
                           z3="8.72835"
                           zFract="0.39281503"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.29362"
                           xFract="0.74568957"
                           y3="6.34138"
                           yFract="0.75134834"
                           z3="6.46154"
                           zFract="0.29079838"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.29472"
                           xFract="0.74581991"
                           y3="8.42063"
                           yFract="0.99770498"
                           z3="4.30556"
                           zFract="0.19376958"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.15173"
                           xFract="0.25494431"
                           y3="6.36133"
                           yFract="0.75371209"
                           z3="6.4387"
                           zFract="0.28977048"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="8.43218"
                           xFract="0.99907346"
                           y3="2.1066"
                           yFract="0.24959716"
                           z3="4.21391"
                           zFract="0.18964491"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="-0.00037"
                           xFract="-0.00004384"
                           y3="0.01814"
                           yFract="0.00214929"
                           z3="6.41091"
                           zFract="0.2885198"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.29019"
                           xFract="0.74528318"
                           y3="4.23951"
                           yFract="0.50231161"
                           z3="4.24832"
                           zFract="0.19119352"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.26173"
                           xFract="0.74191114"
                           y3="2.11194"
                           yFract="0.25022986"
                           z3="6.52997"
                           zFract="0.29387804"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.12172"
                           xFract="0.25138863"
                           y3="8.4346"
                           yFract="0.99936019"
                           z3="4.24272"
                           zFract="0.19094149"/>
                     <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="8.43111"
                           xFract="0.99894668"
                           y3="2.1558"
                           yFract="0.25542654"
                           z3="6.47414"
                           zFract="0.29136544"/>
                     <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="2.11872"
                           xFract="0.25103318"
                           y3="0.01264"
                           yFract="0.00149763"
                           z3="6.30963"
                           zFract="0.28396175"/>
                     <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="8.3749"
                           xFract="0.99228673"
                           y3="8.42375"
                           yFract="0.99807464"
                           z3="4.31062"
                           zFract="0.1939973"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.41301"
                           xFract="0.99680213"
                           y3="0.03515"
                           yFract="0.00416469"
                           z3="8.60677"
                           zFract="0.38734338"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25170024"
                           y3="2.15476"
                           yFract="0.25530332"
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                           xFract="0.25093009"
                           y3="2.13739"
                           yFract="0.25324526"
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                           zFract="0.38415617"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.50026422"
                           y3="2.07314"
                           yFract="0.2456327"
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                           zFract="0.28277633"/>
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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="0.74608057"
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                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.50474645"
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                           yFract="0.00117062"
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                           xFract="0.50184834"
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                           xFract="0.7500"
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                           yFract="0.2500"
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                           xFract="0.74896445"
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                           yFract="0.25144787"
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                           xFract="0.75101659"
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                           yFract="0.25057346"
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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="0.99230213"
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                           yFract="0.74594194"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="1.99116"
                           xFract="0.23591943"
                           y3="4.2162"
                           yFract="0.49954976"
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                           xFract="0.0000"
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                           yFract="0.5000"
                           z3="0.0000"
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                           xFract="0.00175355"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.31">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="8.42407"
                           xFract="0.99811256"
                           y3="4.15346"
                           yFract="0.49211611"
                           z3="9.75967"
                           zFract="0.43922907"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.18454"
                           xFract="0.7327654"
                           y3="4.32705"
                           yFract="0.51268365"
                           z3="8.48335"
                           zFract="0.38178893"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="6.29691"
                           xFract="0.74607938"
                           y3="8.42034"
                           yFract="0.99767062"
                           z3="8.60226"
                           zFract="0.38714041"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2289"
                           xFract="0.5010545"
                           y3="6.38196"
                           yFract="0.7561564"
                           z3="8.63437"
                           zFract="0.38858551"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.00413"
                           xFract="0.00048934"
                           y3="2.02078"
                           yFract="0.23942891"
                           z3="8.51481"
                           zFract="0.38320477"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.22343"
                           xFract="0.26343957"
                           y3="4.2320"
                           yFract="0.5014218"
                           z3="8.44445"
                           zFract="0.38003825"/>
                     <atom elementType="Ni"
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                           x3="4.21489"
                           xFract="0.49939455"
                           y3="0.0193"
                           yFract="0.00228673"
                           z3="6.44757"
                           zFract="0.29016967"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.13772"
                           xFract="0.25328436"
                           y3="4.24663"
                           yFract="0.50315521"
                           z3="4.21618"
                           zFract="0.18974707"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.41656"
                           xFract="0.99722275"
                           y3="6.44149"
                           yFract="0.76320972"
                           z3="8.49946"
                           zFract="0.38251395"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="8.41184"
                           xFract="0.99666351"
                           y3="6.35446"
                           yFract="0.7528981"
                           z3="4.21507"
                           zFract="0.18969712"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.15517"
                           xFract="0.2553519"
                           y3="2.09074"
                           yFract="0.24771801"
                           z3="6.43262"
                           zFract="0.28949685"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.23813"
                           xFract="0.5021481"
                           y3="2.12291"
                           yFract="0.25152962"
                           z3="4.23034"
                           zFract="0.19038434"/>
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                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="8.41785"
                           xFract="0.99737559"
                           y3="4.22041"
                           yFract="0.50004858"
                           z3="6.30149"
                           zFract="0.28359541"/>
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                           x3="4.25478"
                           xFract="0.50412085"
                           y3="6.35083"
                           yFract="0.75246801"
                           z3="4.30532"
                           zFract="0.19375878"/>
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                           id="a23"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49720498"
                           y3="4.20961"
                           yFract="0.49876896"
                           z3="6.45576"
                           zFract="0.29053825"/>
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                           y3="0.02726"
                           yFract="0.00322986"
                           z3="8.68045"
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50045853"
                           y3="2.11491"
                           yFract="0.25058175"
                           z3="8.72581"
                           zFract="0.39270072"/>
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                           x3="6.29536"
                           xFract="0.74589573"
                           y3="6.3404"
                           yFract="0.75123223"
                           z3="6.4614"
                           zFract="0.29079208"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.29367"
                           xFract="0.7456955"
                           y3="8.42135"
                           yFract="0.99779028"
                           z3="4.30337"
                           zFract="0.19367102"/>
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                           x3="2.1515"
                           xFract="0.25491706"
                           y3="6.36211"
                           yFract="0.7538045"
                           z3="6.43708"
                           zFract="0.28969757"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.99911019"
                           y3="2.10579"
                           yFract="0.24950118"
                           z3="4.21467"
                           zFract="0.18967912"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="-0.00017"
                           xFract="-0.00002014"
                           y3="0.01679"
                           yFract="0.00198934"
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                           zFract="0.28848785"/>
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                           xFract="0.7451872"
                           y3="4.24115"
                           yFract="0.50250592"
                           z3="4.24836"
                           zFract="0.19119532"/>
                     <atom elementType="Zn"
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                           xFract="0.74186611"
                           y3="2.1129"
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                           z3="6.53109"
                           zFract="0.29392844"/>
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                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a77" order="S"/>
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                     <bond atomRefs2="a19 a49" order="S"/>
                     <bond atomRefs2="a19 a76" order="S"/>
                     <bond atomRefs2="a20 a52" order="S"/>
                     <bond atomRefs2="a20 a56" order="S"/>
                     <bond atomRefs2="a20 a54" order="S"/>
                     <bond atomRefs2="a20 a57" order="S"/>
                     <bond atomRefs2="a20 a44" order="S"/>
                     <bond atomRefs2="a21 a63" order="S"/>
                     <bond atomRefs2="a21 a37" order="S"/>
                     <bond atomRefs2="a21 a75" order="S"/>
                     <bond atomRefs2="a21 a43" order="S"/>
                     <bond atomRefs2="a22 a80" order="S"/>
                     <bond atomRefs2="a22 a77" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a50" order="S"/>
                     <bond atomRefs2="a23 a49" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a23 a42" order="S"/>
                     <bond atomRefs2="a23 a64" order="S"/>
                     <bond atomRefs2="a24 a77" order="S"/>
                     <bond atomRefs2="a24 a53" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
                     <bond atomRefs2="a25 a58" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a74" order="S"/>
                     <bond atomRefs2="a26 a72" order="S"/>
                     <bond atomRefs2="a26 a64" order="S"/>
                     <bond atomRefs2="a27 a58" order="S"/>
                     <bond atomRefs2="a27 a61" order="S"/>
                     <bond atomRefs2="a27 a51" order="S"/>
                     <bond atomRefs2="a27 a78" order="S"/>
                     <bond atomRefs2="a28 a63" order="S"/>
                     <bond atomRefs2="a28 a55" order="S"/>
                     <bond atomRefs2="a28 a75" order="S"/>
                     <bond atomRefs2="a28 a73" order="S"/>
                     <bond atomRefs2="a29 a69" order="S"/>
                     <bond atomRefs2="a29 a62" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a31 a80" order="S"/>
                     <bond atomRefs2="a32 a70" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a32 a65" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a33 a42" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a79" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a39 a79" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.33">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="8.4234"
                           xFract="0.99803318"
                           y3="4.1540"
                           yFract="0.49218009"
                           z3="9.76048"
                           zFract="0.43926553"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.18436"
                           xFract="0.73274408"
                           y3="4.32657"
                           yFract="0.51262678"
                           z3="8.48401"
                           zFract="0.38181863"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.29738"
                           xFract="0.74613507"
                           y3="8.42006"
                           yFract="0.99763744"
                           z3="8.6006"
                           zFract="0.38706571"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.22847"
                           xFract="0.50100355"
                           y3="6.38154"
                           yFract="0.75610664"
                           z3="8.63368"
                           zFract="0.38855446"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0041"
                           xFract="0.00048578"
                           y3="2.01955"
                           yFract="0.23928318"
                           z3="8.51517"
                           zFract="0.38322097"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.22439"
                           xFract="0.26355332"
                           y3="4.2319"
                           yFract="0.50140995"
                           z3="8.44566"
                           zFract="0.38009271"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.21487"
                           xFract="0.49939218"
                           y3="0.01942"
                           yFract="0.00230095"
                           z3="6.44598"
                           zFract="0.29009811"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.13743"
                           xFract="0.25325"
                           y3="4.24725"
                           yFract="0.50322867"
                           z3="4.21584"
                           zFract="0.18973177"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.41683"
                           xFract="0.99725474"
                           y3="6.44249"
                           yFract="0.7633282"
                           z3="8.50001"
                           zFract="0.3825387"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="8.41174"
                           xFract="0.99665166"
                           y3="6.35423"
                           yFract="0.75287085"
                           z3="4.21478"
                           zFract="0.18968407"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.15522"
                           xFract="0.25535782"
                           y3="2.09089"
                           yFract="0.24773578"
                           z3="6.4329"
                           zFract="0.28950945"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.23826"
                           xFract="0.50216351"
                           y3="2.12297"
                           yFract="0.25153673"
                           z3="4.23049"
                           zFract="0.19039109"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="8.41834"
                           xFract="0.99743365"
                           y3="4.2201"
                           yFract="0.50001185"
                           z3="6.29998"
                           zFract="0.28352745"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.25507"
                           xFract="0.50415521"
                           y3="6.35198"
                           yFract="0.75260427"
                           z3="4.30498"
                           zFract="0.19374347"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.19635"
                           xFract="0.49719787"
                           y3="4.21024"
                           yFract="0.4988436"
                           z3="6.45588"
                           zFract="0.29054365"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.14503"
                           xFract="0.25415047"
                           y3="0.02708"
                           yFract="0.00320853"
                           z3="8.67944"
                           zFract="0.39061386"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.22389"
                           xFract="0.5004609"
                           y3="2.1148"
                           yFract="0.25056872"
                           z3="8.72501"
                           zFract="0.39266472"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.29554"
                           xFract="0.74591706"
                           y3="6.34043"
                           yFract="0.75123578"
                           z3="6.46136"
                           zFract="0.29079028"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.29359"
                           xFract="0.74568602"
                           y3="8.42134"
                           yFract="0.9977891"
                           z3="4.30309"
                           zFract="0.19365842"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.15138"
                           xFract="0.25490284"
                           y3="6.36257"
                           yFract="0.753859"
                           z3="6.43651"
                           zFract="0.28967192"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="8.4327"
                           xFract="0.99913507"
                           y3="2.10603"
                           yFract="0.24952962"
                           z3="4.21467"
                           zFract="0.18967912"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="-0.00006"
                           xFract="-0.00000711"
                           y3="0.01612"
                           yFract="0.00190995"
                           z3="6.41098"
                           zFract="0.28852295"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.28959"
                           xFract="0.74521209"
                           y3="4.2417"
                           yFract="0.50257109"
                           z3="4.24818"
                           zFract="0.19118722"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.26118"
                           xFract="0.74184597"
                           y3="2.11278"
                           yFract="0.25032938"
                           z3="6.53178"
                           zFract="0.2939595"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.12287"
                           xFract="0.25152488"
                           y3="8.43576"
                           yFract="0.99949763"
                           z3="4.24085"
                           zFract="0.19085734"/>
                     <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="8.42969"
                           xFract="0.99877844"
                           y3="2.15555"
                           yFract="0.25539692"
                           z3="6.47383"
                           zFract="0.29135149"/>
                     <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="2.12025"
                           xFract="0.25121445"
                           y3="0.01377"
                           yFract="0.00163152"
                           z3="6.30721"
                           zFract="0.28385284"/>
                     <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="8.37618"
                           xFract="0.99243839"
                           y3="8.42447"
                           yFract="0.99815995"
                           z3="4.31123"
                           zFract="0.19402475"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.40729"
                           xFract="0.99612441"
                           y3="0.03496"
                           yFract="0.00414218"
                           z3="8.60303"
                           zFract="0.38717507"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25163152"
                           y3="2.15786"
                           yFract="0.25567062"
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                           zFract="0.19194329"/>
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                           xFract="0.25091706"
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                           yFract="0.25289218"
                           z3="8.53659"
                           zFract="0.38418497"/>
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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="0.50037678"
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                           yFract="0.24641351"
                           z3="6.2834"
                           zFract="0.28278128"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74587678"
                           y3="8.41343"
                           yFract="0.9968519"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.50470379"
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                           yFract="0.00144194"
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                           xFract="0.50217773"
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                           yFract="0.00330332"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.7490628"
                           y3="2.12484"
                           yFract="0.25175829"
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                           zFract="0.18557921"/>
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                           xFract="0.75086137"
                           y3="2.11167"
                           yFract="0.25019787"
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="8.37378"
                           xFract="0.99215403"
                           y3="6.29385"
                           yFract="0.74571682"
                           z3="6.44373"
                           zFract="0.28999685"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a65"
                           x3="1.98759"
                           xFract="0.23549645"
                           y3="4.2161"
                           yFract="0.49953791"
                           z3="6.4064"
                           zFract="0.28831683"/>
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
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                           xFract="0.0018673"
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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.34">
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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="0.99793957"
                           y3="4.15404"
                           yFract="0.49218483"
                           z3="9.76598"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
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                           y3="4.32592"
                           yFract="0.51254976"
                           z3="8.48494"
                           zFract="0.38186049"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
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                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           xFract="0.74622512"
                           y3="8.41971"
                           yFract="0.99759597"
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                           zFract="0.3869919"/>
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                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="0.50095498"
                           y3="6.38091"
                           yFract="0.75603199"
                           z3="8.63304"
                           zFract="0.38852565"/>
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                           x3="0.00386"
                           xFract="0.00045735"
                           y3="2.01749"
                           yFract="0.2390391"
                           z3="8.51584"
                           zFract="0.38325113"/>
                     <atom elementType="Ni"
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                           xFract="0.26379147"
                           y3="4.2317"
                           yFract="0.50138626"
                           z3="8.4468"
                           zFract="0.38014401"/>
                     <atom elementType="Ni"
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                           xFract="0.49939573"
                           y3="0.01967"
                           yFract="0.00233057"
                           z3="6.44374"
                           zFract="0.2899973"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="2.13663"
                           xFract="0.25315521"
                           y3="4.24792"
                           yFract="0.50330806"
                           z3="4.21538"
                           zFract="0.18971107"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
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                           xFract="0.99725237"
                           y3="6.44493"
                           yFract="0.7636173"
                           z3="8.50044"
                           zFract="0.38255806"/>
                     <atom elementType="Mg"
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                           xFract="0.99662678"
                           y3="6.3537"
                           yFract="0.75280806"
                           z3="4.21451"
                           zFract="0.18967192"/>
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                           xFract="0.25536019"
                           y3="2.09096"
                           yFract="0.24774408"
                           z3="6.43338"
                           zFract="0.28953105"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a18"
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                           xFract="0.50220498"
                           y3="2.12294"
                           yFract="0.25153318"
                           z3="4.23072"
                           zFract="0.19040144"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           y3="4.21968"
                           yFract="0.49996209"
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                           zFract="0.28345365"/>
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                           xFract="0.50420142"
                           y3="6.35315"
                           yFract="0.75274289"
                           z3="4.30457"
                           zFract="0.19372502"/>
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                           xFract="0.2500"
                           y3="2.1100"
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                           z3="2.10979"
                           zFract="0.09495005"/>
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                           y3="4.21062"
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                           y3="0.02688"
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                           z3="8.67856"
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                           yFract="0.25059834"
                           z3="8.72426"
                           zFract="0.39263096"/>
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                           xFract="0.74590284"
                           y3="6.34062"
                           yFract="0.75125829"
                           z3="6.46136"
                           zFract="0.29079028"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.74570379"
                           y3="8.42114"
                           yFract="0.9977654"
                           z3="4.30316"
                           zFract="0.19366157"/>
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                           xFract="0.2548827"
                           y3="6.36307"
                           yFract="0.75391825"
                           z3="6.43591"
                           zFract="0.28964491"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           y3="2.10659"
                           yFract="0.24959597"
                           z3="4.21454"
                           zFract="0.18967327"/>
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                           xFract="0.7500"
                           y3="4.2200"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="0.01538"
                           yFract="0.00182227"
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                           xFract="0.74527014"
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                           yFract="0.5026327"
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                     <bond atomRefs2="a18 a57" order="S"/>
                     <bond atomRefs2="a18 a60" order="S"/>
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                     <bond atomRefs2="a19 a49" order="S"/>
                     <bond atomRefs2="a19 a76" order="S"/>
                     <bond atomRefs2="a20 a52" order="S"/>
                     <bond atomRefs2="a20 a57" order="S"/>
                     <bond atomRefs2="a20 a56" order="S"/>
                     <bond atomRefs2="a20 a54" order="S"/>
                     <bond atomRefs2="a20 a44" order="S"/>
                     <bond atomRefs2="a21 a43" order="S"/>
                     <bond atomRefs2="a21 a63" order="S"/>
                     <bond atomRefs2="a21 a37" order="S"/>
                     <bond atomRefs2="a21 a75" order="S"/>
                     <bond atomRefs2="a22 a80" order="S"/>
                     <bond atomRefs2="a22 a77" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a50" order="S"/>
                     <bond atomRefs2="a23 a49" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a23 a42" order="S"/>
                     <bond atomRefs2="a23 a64" order="S"/>
                     <bond atomRefs2="a24 a77" order="S"/>
                     <bond atomRefs2="a24 a53" order="S"/>
                     <bond atomRefs2="a24 a73" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
                     <bond atomRefs2="a25 a58" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a26 a74" order="S"/>
                     <bond atomRefs2="a26 a72" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a64" order="S"/>
                     <bond atomRefs2="a27 a61" order="S"/>
                     <bond atomRefs2="a27 a58" order="S"/>
                     <bond atomRefs2="a27 a51" order="S"/>
                     <bond atomRefs2="a27 a78" order="S"/>
                     <bond atomRefs2="a28 a63" order="S"/>
                     <bond atomRefs2="a28 a55" order="S"/>
                     <bond atomRefs2="a28 a75" order="S"/>
                     <bond atomRefs2="a28 a73" order="S"/>
                     <bond atomRefs2="a29 a69" order="S"/>
                     <bond atomRefs2="a29 a62" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a31 a80" order="S"/>
                     <bond atomRefs2="a32 a70" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a32 a65" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a33 a42" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a79" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a39 a79" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.36">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="8.42029"
                           xFract="0.99766469"
                           y3="4.15382"
                           yFract="0.49215877"
                           z3="9.78657"
                           zFract="0.44043969"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.18126"
                           xFract="0.73237678"
                           y3="4.32395"
                           yFract="0.51231635"
                           z3="8.48745"
                           zFract="0.38197345"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.2991"
                           xFract="0.74633886"
                           y3="8.41828"
                           yFract="0.99742654"
                           z3="8.59464"
                           zFract="0.38679748"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.22724"
                           xFract="0.50085782"
                           y3="6.37963"
                           yFract="0.75588033"
                           z3="8.63094"
                           zFract="0.38843114"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.00307"
                           xFract="0.00036374"
                           y3="2.01364"
                           yFract="0.23858294"
                           z3="8.5180"
                           zFract="0.38334833"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.23023"
                           xFract="0.26424526"
                           y3="4.23094"
                           yFract="0.50129621"
                           z3="8.4494"
                           zFract="0.38026103"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2150"
                           xFract="0.49940758"
                           y3="0.02015"
                           yFract="0.00238744"
                           z3="6.4375"
                           zFract="0.28971647"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.13475"
                           xFract="0.25293246"
                           y3="4.24945"
                           yFract="0.50348934"
                           z3="4.21434"
                           zFract="0.18966427"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.41648"
                           xFract="0.99721327"
                           y3="6.44985"
                           yFract="0.76420024"
                           z3="8.50163"
                           zFract="0.38261161"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="8.41118"
                           xFract="0.99658531"
                           y3="6.35264"
                           yFract="0.75268246"
                           z3="4.21393"
                           zFract="0.18964581"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.15512"
                           xFract="0.25534597"
                           y3="2.09153"
                           yFract="0.24781161"
                           z3="6.43465"
                           zFract="0.28958821"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.23937"
                           xFract="0.50229502"
                           y3="2.12351"
                           yFract="0.25160071"
                           z3="4.23129"
                           zFract="0.19042709"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="8.42038"
                           xFract="0.99767536"
                           y3="4.21863"
                           yFract="0.49983768"
                           z3="6.29472"
                           zFract="0.28329073"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.25676"
                           xFract="0.50435545"
                           y3="6.35609"
                           yFract="0.75309123"
                           z3="4.30324"
                           zFract="0.19366517"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.19656"
                           xFract="0.49722275"
                           y3="4.21154"
                           yFract="0.49899763"
                           z3="6.45575"
                           zFract="0.2905378"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.14294"
                           xFract="0.25390284"
                           y3="0.02631"
                           yFract="0.0031173"
                           z3="8.67616"
                           zFract="0.39046625"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.22395"
                           xFract="0.50046801"
                           y3="2.11535"
                           yFract="0.25063389"
                           z3="8.72223"
                           zFract="0.3925396"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.29504"
                           xFract="0.74585782"
                           y3="6.34039"
                           yFract="0.75123104"
                           z3="6.46157"
                           zFract="0.29079973"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.29427"
                           xFract="0.74576659"
                           y3="8.4204"
                           yFract="0.99767773"
                           z3="4.30359"
                           zFract="0.19368092"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.15063"
                           xFract="0.25481398"
                           y3="6.36366"
                           yFract="0.75398815"
                           z3="6.43433"
                           zFract="0.28957381"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="8.43413"
                           xFract="0.9993045"
                           y3="2.10786"
                           yFract="0.24974645"
                           z3="4.21455"
                           zFract="0.18967372"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.00084"
                           xFract="0.00009953"
                           y3="0.01373"
                           yFract="0.00162678"
                           z3="6.41496"
                           zFract="0.28870207"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.29084"
                           xFract="0.74536019"
                           y3="4.24346"
                           yFract="0.50277962"
                           z3="4.24759"
                           zFract="0.19116067"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.26133"
                           xFract="0.74186374"
                           y3="2.11165"
                           yFract="0.2501955"
                           z3="6.53592"
                           zFract="0.29414581"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.12436"
                           xFract="0.25170142"
                           y3="8.43646"
                           yFract="0.99958057"
                           z3="4.24096"
                           zFract="0.19086229"/>
                     <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="8.42979"
                           xFract="0.99879028"
                           y3="2.16079"
                           yFract="0.25601777"
                           z3="6.47418"
                           zFract="0.29136724"/>
                     <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="2.12182"
                           xFract="0.25140047"
                           y3="0.01394"
                           yFract="0.00165166"
                           z3="6.30657"
                           zFract="0.28382403"/>
                     <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="8.37615"
                           xFract="0.99243483"
                           y3="8.42639"
                           yFract="0.99838744"
                           z3="4.30852"
                           zFract="0.19390279"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.4005"
                           xFract="0.99531991"
                           y3="0.03254"
                           yFract="0.00385545"
                           z3="8.59771"
                           zFract="0.38693564"/>
                     <atom elementType="O"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25175355"
                           y3="2.15898"
                           yFract="0.25580332"
                           z3="4.26594"
                           zFract="0.1919865"/>
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                           xFract="0.25094313"
                           y3="2.13172"
                           yFract="0.25257346"
                           z3="8.53652"
                           zFract="0.38418182"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50062322"
                           y3="2.08323"
                           yFract="0.2468282"
                           z3="6.28209"
                           zFract="0.28272232"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74569905"
                           y3="8.41431"
                           yFract="0.99695616"
                           z3="6.53242"
                           zFract="0.2939883"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50424526"
                           y3="0.01694"
                           yFract="0.00200711"
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                           zFract="0.19215932"/>
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                           xFract="0.50248934"
                           y3="0.02342"
                           yFract="0.00277488"
                           z3="8.53613"
                           zFract="0.38416427"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.74894431"
                           y3="2.12844"
                           yFract="0.25218483"
                           z3="4.11649"
                           zFract="0.18526058"/>
                     <atom elementType="O"
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                           xFract="0.75075237"
                           y3="2.11018"
                           yFract="0.25002133"
                           z3="8.64327"
                           zFract="0.38898605"/>
                     <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="8.37425"
                           xFract="0.99220972"
                           y3="6.28803"
                           yFract="0.74502725"
                           z3="6.44453"
                           zFract="0.29003285"/>
                     <atom elementType="O"
                           id="a64"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a65"
                           x3="1.98236"
                           xFract="0.23487678"
                           y3="4.2151"
                           yFract="0.49941943"
                           z3="6.40918"
                           zFract="0.28844194"/>
                     <atom elementType="O"
                           id="a66"
                           x3="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.37">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.99769668"
                           y3="4.15395"
                           yFract="0.49217417"
                           z3="9.78281"
                           zFract="0.44027048"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           xFract="0.73237441"
                           y3="4.3242"
                           yFract="0.51234597"
                           z3="8.48723"
                           zFract="0.38196355"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           y3="8.41857"
                           yFract="0.9974609"
                           z3="8.59499"
                           zFract="0.38681323"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50085545"
                           y3="6.37959"
                           yFract="0.75587559"
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                           xFract="0.00037796"
                           y3="2.0134"
                           yFract="0.2385545"
                           z3="8.5177"
                           zFract="0.38333483"/>
                     <atom elementType="Ni"
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                           xFract="0.26427014"
                           y3="4.23108"
                           yFract="0.5013128"
                           z3="8.44934"
                           zFract="0.38025833"/>
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                           xFract="0.4994064"
                           y3="0.02017"
                           yFract="0.00238981"
                           z3="6.43812"
                           zFract="0.28974437"/>
                     <atom elementType="Ni"
                           id="a11"
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.13483"
                           xFract="0.25294194"
                           y3="4.24941"
                           yFract="0.5034846"
                           z3="4.21437"
                           zFract="0.18966562"/>
                     <atom elementType="Mg"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="8.41659"
                           xFract="0.9972263"
                           y3="6.44998"
                           yFract="0.76421564"
                           z3="8.50151"
                           zFract="0.38260621"/>
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                           xFract="0.99658057"
                           y3="6.35261"
                           yFract="0.75267891"
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                           zFract="0.18964581"/>
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                           xFract="0.25535427"
                           y3="2.09136"
                           yFract="0.24779147"
                           z3="6.43454"
                           zFract="0.28958326"/>
                     <atom elementType="Mg"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.23937"
                           xFract="0.50229502"
                           y3="2.12323"
                           yFract="0.25156754"
                           z3="4.23126"
                           zFract="0.19042574"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
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                           xFract="0.99767536"
                           y3="4.21869"
                           yFract="0.49984479"
                           z3="6.29476"
                           zFract="0.28329253"/>
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                           xFract="0.50433175"
                           y3="6.35591"
                           yFract="0.75306991"
                           z3="4.30343"
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                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                           y3="4.2115"
                           yFract="0.49899289"
                           z3="6.45602"
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                           y3="0.02637"
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                           z3="8.67638"
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                           y3="4.2200"
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                           yFract="0.25064573"
                           z3="8.72241"
                           zFract="0.3925477"/>
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                           xFract="0.74586374"
                           y3="6.34066"
                           yFract="0.75126303"
                           z3="6.46148"
                           zFract="0.29079568"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.74575711"
                           y3="8.42053"
                           yFract="0.99769313"
                           z3="4.30348"
                           zFract="0.19367597"/>
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                           x3="2.15073"
                           xFract="0.25482583"
                           y3="6.36386"
                           yFract="0.75401185"
                           z3="6.43445"
                           zFract="0.28957921"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.99928199"
                           y3="2.10784"
                           yFract="0.24974408"
                           z3="4.21442"
                           zFract="0.18966787"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00008175"
                           y3="0.01375"
                           yFract="0.00162915"
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                     <bond atomRefs2="a17 a49" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
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                     <bond atomRefs2="a20 a54" order="S"/>
                     <bond atomRefs2="a20 a44" order="S"/>
                     <bond atomRefs2="a21 a43" order="S"/>
                     <bond atomRefs2="a21 a63" order="S"/>
                     <bond atomRefs2="a21 a37" order="S"/>
                     <bond atomRefs2="a21 a75" order="S"/>
                     <bond atomRefs2="a22 a80" order="S"/>
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                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a50" order="S"/>
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                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a23 a42" order="S"/>
                     <bond atomRefs2="a23 a64" order="S"/>
                     <bond atomRefs2="a24 a77" order="S"/>
                     <bond atomRefs2="a24 a53" order="S"/>
                     <bond atomRefs2="a24 a73" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
                     <bond atomRefs2="a25 a58" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a26 a74" order="S"/>
                     <bond atomRefs2="a26 a72" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a64" order="S"/>
                     <bond atomRefs2="a27 a61" order="S"/>
                     <bond atomRefs2="a27 a58" order="S"/>
                     <bond atomRefs2="a27 a51" order="S"/>
                     <bond atomRefs2="a27 a78" order="S"/>
                     <bond atomRefs2="a28 a63" order="S"/>
                     <bond atomRefs2="a28 a55" order="S"/>
                     <bond atomRefs2="a28 a75" order="S"/>
                     <bond atomRefs2="a28 a73" order="S"/>
                     <bond atomRefs2="a29 a69" order="S"/>
                     <bond atomRefs2="a29 a62" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a31 a80" order="S"/>
                     <bond atomRefs2="a32 a70" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a32 a65" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a33 a42" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a79" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a39 a79" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a41 a70" 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.39">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="8.42001"
                           xFract="0.99763152"
                           y3="4.15497"
                           yFract="0.49229502"
                           z3="9.78809"
                           zFract="0.4405081"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.18222"
                           xFract="0.73249052"
                           y3="4.3233"
                           yFract="0.51223934"
                           z3="8.48777"
                           zFract="0.38198785"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.29696"
                           xFract="0.74608531"
                           y3="8.41709"
                           yFract="0.99728555"
                           z3="8.59435"
                           zFract="0.38678443"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2277"
                           xFract="0.50091232"
                           y3="6.38028"
                           yFract="0.75595735"
                           z3="8.63001"
                           zFract="0.38838929"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0027"
                           xFract="0.00031991"
                           y3="2.0166"
                           yFract="0.23893365"
                           z3="8.51897"
                           zFract="0.38339199"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.22741"
                           xFract="0.26391114"
                           y3="4.23048"
                           yFract="0.50124171"
                           z3="8.44868"
                           zFract="0.38022862"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.21495"
                           xFract="0.49940166"
                           y3="0.01978"
                           yFract="0.0023436"
                           z3="6.43649"
                           zFract="0.28967102"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.13518"
                           xFract="0.25298341"
                           y3="4.24902"
                           yFract="0.50343839"
                           z3="4.21468"
                           zFract="0.18967957"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.41596"
                           xFract="0.99715166"
                           y3="6.44694"
                           yFract="0.76385545"
                           z3="8.50176"
                           zFract="0.38261746"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="8.41161"
                           xFract="0.99663626"
                           y3="6.3533"
                           yFract="0.75276066"
                           z3="4.21416"
                           zFract="0.18965617"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.15486"
                           xFract="0.25531517"
                           y3="2.09233"
                           yFract="0.2479064"
                           z3="6.4347"
                           zFract="0.28959046"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.23873"
                           xFract="0.50221919"
                           y3="2.12488"
                           yFract="0.25176303"
                           z3="4.23115"
                           zFract="0.19042079"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="8.41985"
                           xFract="0.99761256"
                           y3="4.21879"
                           yFract="0.49985664"
                           z3="6.29603"
                           zFract="0.28334968"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.25751"
                           xFract="0.50444431"
                           y3="6.35603"
                           yFract="0.75308412"
                           z3="4.30263"
                           zFract="0.19363771"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.19658"
                           xFract="0.49722512"
                           y3="4.21142"
                           yFract="0.49898341"
                           z3="6.4543"
                           zFract="0.29047255"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.14382"
                           xFract="0.25400711"
                           y3="0.0261"
                           yFract="0.00309242"
                           z3="8.67587"
                           zFract="0.3904532"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.22378"
                           xFract="0.50044787"
                           y3="2.11457"
                           yFract="0.25054147"
                           z3="8.72201"
                           zFract="0.3925297"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.29487"
                           xFract="0.74583768"
                           y3="6.33888"
                           yFract="0.75105213"
                           z3="6.46204"
                           zFract="0.29082088"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.29432"
                           xFract="0.74577251"
                           y3="8.41957"
                           yFract="0.99757938"
                           z3="4.30417"
                           zFract="0.19370702"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.15033"
                           xFract="0.25477844"
                           y3="6.36222"
                           yFract="0.75381754"
                           z3="6.43432"
                           zFract="0.28957336"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="8.43507"
                           xFract="0.99941588"
                           y3="2.10747"
                           yFract="0.24970024"
                           z3="4.21531"
                           zFract="0.18970792"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.00147"
                           xFract="0.00017417"
                           y3="0.01425"
                           yFract="0.00168839"
                           z3="6.41329"
                           zFract="0.28862691"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.28978"
                           xFract="0.7452346"
                           y3="4.24341"
                           yFract="0.5027737"
                           z3="4.24852"
                           zFract="0.19120252"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.26247"
                           xFract="0.74199882"
                           y3="2.11216"
                           yFract="0.25025592"
                           z3="6.53799"
                           zFract="0.29423897"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.12325"
                           xFract="0.25156991"
                           y3="8.43679"
                           yFract="0.99961967"
                           z3="4.24094"
                           zFract="0.19086139"/>
                     <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="8.42973"
                           xFract="0.99878318"
                           y3="2.15903"
                           yFract="0.25580924"
                           z3="6.47479"
                           zFract="0.29139469"/>
                     <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="2.12077"
                           xFract="0.25127607"
                           y3="0.01433"
                           yFract="0.00169787"
                           z3="6.30762"
                           zFract="0.28387129"/>
                     <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="8.37637"
                           xFract="0.9924609"
                           y3="8.4267"
                           yFract="0.99842417"
                           z3="4.30883"
                           zFract="0.19391674"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.3992"
                           xFract="0.99516588"
                           y3="0.03183"
                           yFract="0.00377133"
                           z3="8.59667"
                           zFract="0.38688884"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25177488"
                           y3="2.1588"
                           yFract="0.25578199"
                           z3="4.26649"
                           zFract="0.19201125"/>
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                           xFract="0.25102844"
                           y3="2.13046"
                           yFract="0.25242417"
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                           zFract="0.38418272"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50068957"
                           y3="2.0831"
                           yFract="0.2468128"
                           z3="6.28168"
                           zFract="0.28270387"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74578791"
                           y3="8.41459"
                           yFract="0.99698934"
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                           zFract="0.29391989"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.50423578"
                           y3="0.01816"
                           yFract="0.00215166"
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                           xFract="0.5025936"
                           y3="0.02226"
                           yFract="0.00263744"
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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="6.32101"
                           xFract="0.74893483"
                           y3="2.12925"
                           yFract="0.25228081"
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                           zFract="0.18494959"/>
                     <atom elementType="O"
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                           x3="6.33558"
                           xFract="0.75066114"
                           y3="2.10987"
                           yFract="0.2499846"
                           z3="8.64408"
                           zFract="0.3890225"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="8.37414"
                           xFract="0.99219668"
                           y3="6.28897"
                           yFract="0.74513863"
                           z3="6.44482"
                           zFract="0.2900459"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a65"
                           x3="1.98393"
                           xFract="0.2350628"
                           y3="4.21508"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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                  <property dictRef="cml:molmass">
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               <molecule id="calculation.position.40">
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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="0.99756872"
                           y3="4.15597"
                           yFract="0.49241351"
                           z3="9.79322"
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                           xFract="0.7500"
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                           yFract="0.51213626"
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
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                           yFract="0.75603555"
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                           xFract="0.00026422"
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                           xFract="0.26356398"
                           y3="4.22989"
                           yFract="0.5011718"
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                           zFract="0.28959991"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.2530237"
                           y3="4.24864"
                           yFract="0.50339336"
                           z3="4.21498"
                           zFract="0.18969307"/>
                     <atom elementType="Mg"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           y3="6.44399"
                           yFract="0.76350592"
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                           y3="6.35396"
                           yFract="0.75283886"
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                           zFract="0.18966652"/>
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                           y3="2.09327"
                           yFract="0.24801777"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50214692"
                           y3="2.12647"
                           yFract="0.25195142"
                           z3="4.23104"
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                           z3="0.0000"
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                           y3="0.0000"
                           yFract="0.0000"
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                           y3="4.21888"
                           yFract="0.4998673"
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                           y3="6.35613"
                           yFract="0.75309597"
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                           y3="2.1100"
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                           y3="4.21134"
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                           y3="2.11373"
                           yFract="0.25044194"
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                           xFract="0.7458128"
                           y3="6.33716"
                           yFract="0.75084834"
                           z3="6.46258"
                           zFract="0.29084518"/>
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           z3="0.0000"
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                           y3="8.41863"
                           yFract="0.99746801"
                           z3="4.30483"
                           zFract="0.19373672"/>
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                           xFract="0.25473341"
                           y3="6.36064"
                           yFract="0.75363033"
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                           xFract="0.0000"
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                           yFract="0.0000"
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                           yFract="0.24965758"
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                           xFract="0.7500"
                           y3="4.2200"
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                           zFract="0.0000"/>
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                     <bond atomRefs2="a16 a18" order="S"/>
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                     <bond atomRefs2="a20 a44" order="S"/>
                     <bond atomRefs2="a21 a43" order="S"/>
                     <bond atomRefs2="a21 a63" order="S"/>
                     <bond atomRefs2="a21 a37" order="S"/>
                     <bond atomRefs2="a21 a75" order="S"/>
                     <bond atomRefs2="a22 a80" order="S"/>
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                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a23 a42" order="S"/>
                     <bond atomRefs2="a23 a64" order="S"/>
                     <bond atomRefs2="a24 a77" order="S"/>
                     <bond atomRefs2="a24 a53" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
                     <bond atomRefs2="a25 a58" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a26 a74" order="S"/>
                     <bond atomRefs2="a26 a72" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a64" order="S"/>
                     <bond atomRefs2="a27 a61" order="S"/>
                     <bond atomRefs2="a27 a58" order="S"/>
                     <bond atomRefs2="a27 a51" order="S"/>
                     <bond atomRefs2="a27 a78" order="S"/>
                     <bond atomRefs2="a28 a63" order="S"/>
                     <bond atomRefs2="a28 a55" order="S"/>
                     <bond atomRefs2="a28 a75" order="S"/>
                     <bond atomRefs2="a28 a73" order="S"/>
                     <bond atomRefs2="a29 a69" order="S"/>
                     <bond atomRefs2="a29 a62" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a31 a80" order="S"/>
                     <bond atomRefs2="a32 a70" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a32 a65" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a33 a42" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a79" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a39 a79" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a41 a70" 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="8.41959"
                           xFract="0.99758175"
                           y3="4.15575"
                           yFract="0.49238744"
                           z3="9.7921"
                           zFract="0.44068857"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.18296"
                           xFract="0.7325782"
                           y3="4.32262"
                           yFract="0.51215877"
                           z3="8.48818"
                           zFract="0.3820063"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.29513"
                           xFract="0.74586848"
                           y3="8.41597"
                           yFract="0.99715284"
                           z3="8.59387"
                           zFract="0.38676283"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.22807"
                           xFract="0.50095616"
                           y3="6.38079"
                           yFract="0.75601777"
                           z3="8.62908"
                           zFract="0.38834743"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.00233"
                           xFract="0.00027607"
                           y3="2.01903"
                           yFract="0.23922156"
                           z3="8.51993"
                           zFract="0.38343519"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.22512"
                           xFract="0.26363981"
                           y3="4.23002"
                           yFract="0.5011872"
                           z3="8.44819"
                           zFract="0.38020657"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.21492"
                           xFract="0.4993981"
                           y3="0.01949"
                           yFract="0.00230924"
                           z3="6.43525"
                           zFract="0.28961521"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.13545"
                           xFract="0.2530154"
                           y3="4.24872"
                           yFract="0.50340284"
                           z3="4.21492"
                           zFract="0.18969037"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.41549"
                           xFract="0.99709597"
                           y3="6.44464"
                           yFract="0.76358294"
                           z3="8.50195"
                           zFract="0.38262601"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="8.41197"
                           xFract="0.99667891"
                           y3="6.35382"
                           yFract="0.75282227"
                           z3="4.21434"
                           zFract="0.18966427"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.15461"
                           xFract="0.25528555"
                           y3="2.09306"
                           yFract="0.24799289"
                           z3="6.43482"
                           zFract="0.28959586"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.23825"
                           xFract="0.50216232"
                           y3="2.12613"
                           yFract="0.25191114"
                           z3="4.23106"
                           zFract="0.19041674"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="8.41945"
                           xFract="0.99756517"
                           y3="4.21886"
                           yFract="0.49986493"
                           z3="6.2970"
                           zFract="0.28339334"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.25823"
                           xFract="0.50452962"
                           y3="6.35611"
                           yFract="0.7530936"
                           z3="4.30203"
                           zFract="0.19361071"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.19662"
                           xFract="0.49722986"
                           y3="4.21135"
                           yFract="0.49897512"
                           z3="6.4530"
                           zFract="0.29041404"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.14452"
                           xFract="0.25409005"
                           y3="0.0259"
                           yFract="0.00306872"
                           z3="8.67549"
                           zFract="0.39043609"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.22364"
                           xFract="0.50043128"
                           y3="2.11391"
                           yFract="0.25046327"
                           z3="8.7217"
                           zFract="0.39251575"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.29471"
                           xFract="0.74581872"
                           y3="6.33754"
                           yFract="0.75089336"
                           z3="6.46246"
                           zFract="0.29083978"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.29442"
                           xFract="0.74578436"
                           y3="8.41883"
                           yFract="0.99749171"
                           z3="4.30469"
                           zFract="0.19373042"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.15003"
                           xFract="0.25474289"
                           y3="6.36099"
                           yFract="0.7536718"
                           z3="6.43422"
                           zFract="0.28956886"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="8.43593"
                           xFract="0.99951777"
                           y3="2.10718"
                           yFract="0.24966588"
                           z3="4.21598"
                           zFract="0.18973807"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.00206"
                           xFract="0.00024408"
                           y3="0.01464"
                           yFract="0.0017346"
                           z3="6.41196"
                           zFract="0.28856706"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.28889"
                           xFract="0.74512915"
                           y3="4.2434"
                           yFract="0.50277251"
                           z3="4.2493"
                           zFract="0.19123762"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.26349"
                           xFract="0.74211967"
                           y3="2.11257"
                           yFract="0.2503045"
                           z3="6.53992"
                           zFract="0.29432583"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.12231"
                           xFract="0.25145853"
                           y3="8.43711"
                           yFract="0.99965758"
                           z3="4.24091"
                           zFract="0.19086004"/>
                     <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="8.4297"
                           xFract="0.99877962"
                           y3="2.15767"
                           yFract="0.2556481"
                           z3="6.47537"
                           zFract="0.29142079"/>
                     <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="2.11989"
                           xFract="0.2511718"
                           y3="0.01471"
                           yFract="0.00174289"
                           z3="6.30853"
                           zFract="0.28391224"/>
                     <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="8.37656"
                           xFract="0.99248341"
                           y3="8.42704"
                           yFract="0.99846445"
                           z3="4.30901"
                           zFract="0.19392484"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.39779"
                           xFract="0.99499882"
                           y3="0.03109"
                           yFract="0.00368365"
                           z3="8.59554"
                           zFract="0.38683798"/>
                     <atom elementType="O"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25179976"
                           y3="2.15867"
                           yFract="0.25576659"
                           z3="4.26698"
                           zFract="0.1920333"/>
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                           xFract="0.25110545"
                           y3="2.12923"
                           yFract="0.25227844"
                           z3="8.53655"
                           zFract="0.38418317"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50075237"
                           y3="2.08312"
                           yFract="0.24681517"
                           z3="6.28128"
                           zFract="0.28268587"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74586137"
                           y3="8.41489"
                           yFract="0.99702488"
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                           zFract="0.29384383"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50420972"
                           y3="0.01943"
                           yFract="0.00230213"
                           z3="4.26598"
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                           xFract="0.50269668"
                           y3="0.02106"
                           yFract="0.00249526"
                           z3="8.53336"
                           zFract="0.3840396"/>
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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="6.32089"
                           xFract="0.74892062"
                           y3="2.13007"
                           yFract="0.25237796"
                           z3="4.10348"
                           zFract="0.18467507"/>
                     <atom elementType="O"
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                           x3="6.33487"
                           xFract="0.75057701"
                           y3="2.10954"
                           yFract="0.2499455"
                           z3="8.64484"
                           zFract="0.38905671"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="8.37407"
                           xFract="0.99218839"
                           y3="6.28959"
                           yFract="0.74521209"
                           z3="6.44511"
                           zFract="0.29005896"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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                  <property dictRef="cml:molmass">
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               <molecule id="calculation.position.43">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.99756398"
                           y3="4.15707"
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                           xFract="0.7500"
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                           yFract="0.51208768"
                           z3="8.48884"
                           zFract="0.382036"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
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                           yFract="0.75596682"
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                           xFract="0.00024052"
                           y3="2.01839"
                           yFract="0.23914573"
                           z3="8.52111"
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                           y3="4.22957"
                           yFract="0.50113389"
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                           y3="0.01951"
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="0.25300711"
                           y3="4.24892"
                           yFract="0.50342654"
                           z3="4.21489"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           y3="6.35391"
                           yFract="0.75283294"
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                           y3="2.09274"
                           yFract="0.24795498"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
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                           xFract="0.5021955"
                           y3="2.12622"
                           yFract="0.2519218"
                           z3="4.23054"
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                           xFract="0.2500"
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                           z3="0.0000"
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                           y3="0.0000"
                           yFract="0.0000"
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                           y3="4.21891"
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                           y3="2.1100"
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                           y3="4.21132"
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                           z3="8.72155"
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                           xFract="0.74580924"
                           y3="6.33736"
                           yFract="0.75087204"
                           z3="6.46272"
                           zFract="0.29085149"/>
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0000"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="8.41906"
                           yFract="0.99751896"
                           z3="4.30493"
                           zFract="0.19374122"/>
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                           y3="6.36095"
                           yFract="0.75366706"
                           z3="6.43414"
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                           xFract="0.0000"
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                           yFract="0.0000"
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                           yFract="0.24967891"
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                           xFract="0.7500"
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                     <bond atomRefs2="a16 a51" order="S"/>
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                     <bond atomRefs2="a20 a44" order="S"/>
                     <bond atomRefs2="a21 a43" order="S"/>
                     <bond atomRefs2="a21 a63" order="S"/>
                     <bond atomRefs2="a21 a37" order="S"/>
                     <bond atomRefs2="a21 a75" order="S"/>
                     <bond atomRefs2="a22 a80" order="S"/>
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                     <bond atomRefs2="a23 a52" order="S"/>
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                     <bond atomRefs2="a23 a42" order="S"/>
                     <bond atomRefs2="a23 a64" order="S"/>
                     <bond atomRefs2="a24 a77" order="S"/>
                     <bond atomRefs2="a24 a53" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
                     <bond atomRefs2="a25 a58" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a26 a74" order="S"/>
                     <bond atomRefs2="a26 a72" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a64" order="S"/>
                     <bond atomRefs2="a27 a61" order="S"/>
                     <bond atomRefs2="a27 a58" order="S"/>
                     <bond atomRefs2="a27 a51" order="S"/>
                     <bond atomRefs2="a27 a78" order="S"/>
                     <bond atomRefs2="a28 a63" order="S"/>
                     <bond atomRefs2="a28 a55" order="S"/>
                     <bond atomRefs2="a28 a75" order="S"/>
                     <bond atomRefs2="a28 a73" order="S"/>
                     <bond atomRefs2="a29 a69" order="S"/>
                     <bond atomRefs2="a29 a62" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a31 a80" order="S"/>
                     <bond atomRefs2="a32 a70" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a32 a65" order="S"/>
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                     <bond atomRefs2="a33 a42" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a79" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a39 a79" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a41 a70" 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="8.4193"
                           xFract="0.99754739"
                           y3="4.15739"
                           yFract="0.49258175"
                           z3="9.79426"
                           zFract="0.44078578"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.18276"
                           xFract="0.7325545"
                           y3="4.32165"
                           yFract="0.51204384"
                           z3="8.48932"
                           zFract="0.38205761"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.29547"
                           xFract="0.74590877"
                           y3="8.41551"
                           yFract="0.99709834"
                           z3="8.59335"
                           zFract="0.38673942"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.22797"
                           xFract="0.50094431"
                           y3="6.37982"
                           yFract="0.75590284"
                           z3="8.62807"
                           zFract="0.38830198"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.00186"
                           xFract="0.00022038"
                           y3="2.01725"
                           yFract="0.23901066"
                           z3="8.52189"
                           zFract="0.3835234"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.22632"
                           xFract="0.26378199"
                           y3="4.22925"
                           yFract="0.50109597"
                           z3="8.44932"
                           zFract="0.38025743"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.21493"
                           xFract="0.49939929"
                           y3="0.01962"
                           yFract="0.00232464"
                           z3="6.43369"
                           zFract="0.289545"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.13523"
                           xFract="0.25298934"
                           y3="4.24912"
                           yFract="0.50345024"
                           z3="4.21474"
                           zFract="0.18968227"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.41525"
                           xFract="0.99706754"
                           y3="6.44469"
                           yFract="0.76358886"
                           z3="8.50214"
                           zFract="0.38263456"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="8.41196"
                           xFract="0.99667773"
                           y3="6.35384"
                           yFract="0.75282464"
                           z3="4.21439"
                           zFract="0.18966652"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.15522"
                           xFract="0.25535782"
                           y3="2.0923"
                           yFract="0.24790284"
                           z3="6.43516"
                           zFract="0.28961116"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2389"
                           xFract="0.50223934"
                           y3="2.12598"
                           yFract="0.25189336"
                           z3="4.23012"
                           zFract="0.19037444"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="8.41957"
                           xFract="0.99757938"
                           y3="4.21887"
                           yFract="0.49986611"
                           z3="6.29594"
                           zFract="0.28334563"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.25848"
                           xFract="0.50455924"
                           y3="6.35705"
                           yFract="0.75320498"
                           z3="4.3013"
                           zFract="0.19357786"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.19697"
                           xFract="0.49727133"
                           y3="4.21132"
                           yFract="0.49897156"
                           z3="6.45281"
                           zFract="0.29040549"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.14409"
                           xFract="0.2540391"
                           y3="0.02536"
                           yFract="0.00300474"
                           z3="8.67483"
                           zFract="0.39040639"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.22316"
                           xFract="0.50037441"
                           y3="2.11378"
                           yFract="0.25044787"
                           z3="8.72152"
                           zFract="0.39250765"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.29461"
                           xFract="0.74580687"
                           y3="6.33758"
                           yFract="0.7508981"
                           z3="6.46278"
                           zFract="0.29085419"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.29337"
                           xFract="0.74565995"
                           y3="8.41957"
                           yFract="0.99757938"
                           z3="4.30492"
                           zFract="0.19374077"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.15007"
                           xFract="0.25474763"
                           y3="6.36124"
                           yFract="0.75370142"
                           z3="6.4341"
                           zFract="0.28956346"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="8.43528"
                           xFract="0.99944076"
                           y3="2.10747"
                           yFract="0.24970024"
                           z3="4.21589"
                           zFract="0.18973402"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0021"
                           xFract="0.00024882"
                           y3="0.01442"
                           yFract="0.00170853"
                           z3="6.4126"
                           zFract="0.28859586"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.28903"
                           xFract="0.74514573"
                           y3="4.24305"
                           yFract="0.50273104"
                           z3="4.2493"
                           zFract="0.19123762"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.26363"
                           xFract="0.74213626"
                           y3="2.1118"
                           yFract="0.25021327"
                           z3="6.5420"
                           zFract="0.29441944"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.12247"
                           xFract="0.25147749"
                           y3="8.43688"
                           yFract="0.99963033"
                           z3="4.24143"
                           zFract="0.19088344"/>
                     <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="8.42937"
                           xFract="0.99874052"
                           y3="2.1589"
                           yFract="0.25579384"
                           z3="6.47563"
                           zFract="0.29143249"/>
                     <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="2.12029"
                           xFract="0.25121919"
                           y3="0.01474"
                           yFract="0.00174645"
                           z3="6.30898"
                           zFract="0.28393249"/>
                     <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="8.37693"
                           xFract="0.99252725"
                           y3="8.42718"
                           yFract="0.99848104"
                           z3="4.30902"
                           zFract="0.19392529"/>
                     <atom elementType="O"
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                           x3="8.39594"
                           xFract="0.99477962"
                           y3="0.0322"
                           yFract="0.00381517"
                           z3="8.59448"
                           zFract="0.38679028"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25177607"
                           y3="2.15916"
                           yFract="0.25582464"
                           z3="4.26722"
                           zFract="0.1920441"/>
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                           xFract="0.25114336"
                           y3="2.12901"
                           yFract="0.25225237"
                           z3="8.53683"
                           zFract="0.38419577"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50088744"
                           y3="2.08237"
                           yFract="0.2467263"
                           z3="6.28087"
                           zFract="0.28266742"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74586611"
                           y3="8.41555"
                           yFract="0.99710308"
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                           zFract="0.29376868"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50419787"
                           y3="0.01984"
                           yFract="0.00235071"
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                           zFract="0.19194959"/>
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                           xFract="0.50279739"
                           y3="0.01977"
                           yFract="0.00234242"
                           z3="8.53201"
                           zFract="0.38397885"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="6.32127"
                           xFract="0.74896564"
                           y3="2.1299"
                           yFract="0.25235782"
                           z3="4.10121"
                           zFract="0.18457291"/>
                     <atom elementType="O"
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                           x3="6.33394"
                           xFract="0.75046682"
                           y3="2.10954"
                           yFract="0.2499455"
                           z3="8.64637"
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                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="8.37406"
                           xFract="0.9921872"
                           y3="6.28843"
                           yFract="0.74507464"
                           z3="6.44523"
                           zFract="0.29006436"/>
                     <atom elementType="O"
                           id="a64"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.46">
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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="0.99748934"
                           y3="4.15963"
                           yFract="0.49284716"
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                           yFract="0.51186019"
                           z3="8.49118"
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                           xFract="0.0000"
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                           yFract="0.5000"
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                           xFract="0.50091825"
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                           yFract="0.75569668"
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                           y3="2.01386"
                           yFract="0.238609"
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                           y3="4.22802"
                           yFract="0.50095024"
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                           yFract="0.00235545"
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.1348"
                           xFract="0.25293839"
                           y3="4.24982"
                           yFract="0.50353318"
                           z3="4.21437"
                           zFract="0.18966562"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           y3="6.35376"
                           yFract="0.75281517"
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                           y3="2.09092"
                           yFract="0.24773934"
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                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.0000"/>
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                           y3="2.12551"
                           yFract="0.25183768"
                           z3="4.22855"
                           zFract="0.19030378"/>
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.0000"
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                           y3="4.21884"
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                           yFract="0.75338507"
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                           yFract="0.49896682"
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                           yFract="0.75093483"
                           z3="6.46321"
                           zFract="0.29087354"/>
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0000"
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                           yFract="0.2500"
                           z3="0.0000"
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                           y3="8.4210"
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                           zFract="0.19375203"/>
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                           xFract="0.25476303"
                           y3="6.36186"
                           yFract="0.75377488"
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                           xFract="0.0000"
                           y3="0.0000"
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                     <bond atomRefs2="a16 a50" order="S"/>
                     <bond atomRefs2="a16 a45" order="S"/>
                     <bond atomRefs2="a16 a51" order="S"/>
                     <bond atomRefs2="a16 a65" order="S"/>
                     <bond atomRefs2="a16 a53" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a52" order="S"/>
                     <bond atomRefs2="a17 a59" order="S"/>
                     <bond atomRefs2="a17 a56" order="S"/>
                     <bond atomRefs2="a17 a76" order="S"/>
                     <bond atomRefs2="a17 a49" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a52" order="S"/>
                     <bond atomRefs2="a18 a57" order="S"/>
                     <bond atomRefs2="a18 a60" order="S"/>
                     <bond atomRefs2="a18 a53" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a50" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a77" order="S"/>
                     <bond atomRefs2="a19 a69" order="S"/>
                     <bond atomRefs2="a19 a64" order="S"/>
                     <bond atomRefs2="a19 a66" order="S"/>
                     <bond atomRefs2="a19 a49" order="S"/>
                     <bond atomRefs2="a19 a76" order="S"/>
                     <bond atomRefs2="a20 a52" order="S"/>
                     <bond atomRefs2="a20 a57" order="S"/>
                     <bond atomRefs2="a20 a56" order="S"/>
                     <bond atomRefs2="a20 a54" order="S"/>
                     <bond atomRefs2="a20 a44" order="S"/>
                     <bond atomRefs2="a21 a43" order="S"/>
                     <bond atomRefs2="a21 a63" order="S"/>
                     <bond atomRefs2="a21 a37" order="S"/>
                     <bond atomRefs2="a21 a75" order="S"/>
                     <bond atomRefs2="a22 a80" order="S"/>
                     <bond atomRefs2="a22 a77" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a50" order="S"/>
                     <bond atomRefs2="a23 a49" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a23 a42" order="S"/>
                     <bond atomRefs2="a23 a64" order="S"/>
                     <bond atomRefs2="a24 a77" order="S"/>
                     <bond atomRefs2="a24 a53" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
                     <bond atomRefs2="a25 a58" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a26 a74" order="S"/>
                     <bond atomRefs2="a26 a72" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a64" order="S"/>
                     <bond atomRefs2="a27 a61" order="S"/>
                     <bond atomRefs2="a27 a58" order="S"/>
                     <bond atomRefs2="a27 a51" order="S"/>
                     <bond atomRefs2="a27 a78" order="S"/>
                     <bond atomRefs2="a28 a63" order="S"/>
                     <bond atomRefs2="a28 a75" order="S"/>
                     <bond atomRefs2="a28 a55" order="S"/>
                     <bond atomRefs2="a28 a73" order="S"/>
                     <bond atomRefs2="a29 a69" order="S"/>
                     <bond atomRefs2="a29 a62" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a31 a80" order="S"/>
                     <bond atomRefs2="a32 a70" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a32 a65" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a33 a42" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a79" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a39 a79" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="81">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="81">-0.001 -0.000 0.013 -0.000 0.006 0.002 0.001 0.003 0.010 -0.001 -0.000 0.000 -0.000 0.004 0.000 -0.001 0.001 0.001 -0.000 0.000 0.001 -0.002 -0.002 0.004 0.016 0.005 0.015 -0.005 0.001 -0.002 -0.003 -0.004 0.004 -0.000 -0.001 0.003 0.002 -0.000 0.001 -0.000 0.001 0.004 0.005 -0.001 0.005 0.001 0.003 0.008 0.001 -0.000 0.003 -0.001 0.003 0.001 0.010 0.000 0.011 0.009 0.003 0.004 0.007 0.005 0.002 -0.000 0.006 0.004 0.005 0.008 -0.003 -0.003 0.005 -0.001 0.008 0.002 0.008 -0.001 0.001 0.012 0.001 0.006 0.010</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="81">0.001 -0.003 0.021 -0.003 0.015 0.005 0.008 0.013 0.015 -0.004 -0.001 0.001 0.000 0.004 0.001 -0.001 0.001 0.002 -0.000 -0.000 0.001 -0.001 -0.001 0.001 0.008 0.006 0.008 -0.004 0.001 -0.001 -0.001 -0.000 0.006 0.001 -0.000 0.004 0.005 0.002 0.001 0.000 0.004 0.028 0.101 0.001 0.061 0.034 0.067 0.065 0.015 0.009 0.007 -0.053 0.017 0.020 0.227 0.000 0.151 0.033 0.040 0.069 0.067 0.062 0.053 -0.017 0.095 0.098 0.063 0.052 -0.043 0.022 0.042 -0.034 0.188 -0.009 0.138 -0.029 -0.031 0.117 0.008 0.121 0.164</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="81">0.000 0.595 1.369 1.292 1.184 -1.066 1.211 1.359 1.317 1.331 0.300 0.001 0.000 0.001 0.000 -0.000 0.001 0.001 -0.000 -0.000 0.001 0.492 -0.053 -0.156 -0.279 -0.463 -0.336 0.459 0.018 0.225 0.524 0.008 0.007 0.007 0.000 0.007 0.013 0.010 0.000 0.000 0.011 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="81">0.000 0.592 1.402 1.289 1.204 -1.059 1.220 1.375 1.342 1.326 0.298 0.003 0.000 0.009 0.002 -0.001 0.003 0.003 -0.000 -0.000 0.003 0.489 -0.056 -0.151 -0.254 -0.453 -0.313 0.450 0.021 0.222 0.520 0.003 0.017 0.008 -0.001 0.014 0.020 0.011 0.002 0.000 0.016 0.032 0.106 -0.000 0.066 0.034 0.070 0.072 0.016 0.009 0.010 -0.054 0.020 0.021 0.237 0.000 0.162 0.042 0.043 0.073 0.074 0.068 0.055 -0.018 0.101 0.102 0.067 0.060 -0.046 0.019 0.048 -0.035 0.196 -0.007 0.146 -0.030 -0.030 0.129 0.009 0.126 0.174</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.222</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">2.133</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">9.389</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">11.744</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-426.26009436</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-426.24665430</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-426.25337433</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.6860</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">-0.1407264E-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="8.41894"
                        xFract="0.99750474"
                        y3="4.15906"
                        yFract="0.49277962"
                        z3="9.79876"
                        zFract="0.4409883"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="6.18242"
                        xFract="0.73251422"
                        y3="4.32049"
                        yFract="0.5119064"
                        z3="8.49072"
                        zFract="0.38212061"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="6.29614"
                        xFract="0.74598815"
                        y3="8.41509"
                        yFract="0.99704858"
                        z3="8.59275"
                        zFract="0.38671242"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="4.2278"
                        xFract="0.50092417"
                        y3="6.37852"
                        yFract="0.75574882"
                        z3="8.62691"
                        zFract="0.38824977"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="0.00131"
                        xFract="0.00015521"
                        y3="2.01471"
                        yFract="0.23870972"
                        z3="8.52425"
                        zFract="0.38362961"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="2.22812"
                        xFract="0.26399526"
                        y3="4.22833"
                        yFract="0.50098697"
                        z3="8.4508"
                        zFract="0.38032403"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="4.21497"
                        xFract="0.49940403"
                        y3="0.01982"
                        yFract="0.00234834"
                        z3="6.43188"
                        zFract="0.28946355"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a12"
                        x3="2.13491"
                        xFract="0.25295142"
                        y3="4.24964"
                        yFract="0.50351185"
                        z3="4.21447"
                        zFract="0.18967012"/>
                  <atom elementType="Mg"
                        id="a13"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a14"
                        x3="8.41501"
                        xFract="0.9970391"
                        y3="6.44507"
                        yFract="0.76363389"
                        z3="8.50235"
                        zFract="0.38264401"/>
                  <atom elementType="Mg"
                        id="a15"
                        x3="8.41186"
                        xFract="0.99666588"
                        y3="6.35378"
                        yFract="0.75281754"
                        z3="4.21441"
                        zFract="0.18966742"/>
                  <atom elementType="Mg"
                        id="a16"
                        x3="2.1560"
                        xFract="0.25545024"
                        y3="2.09127"
                        yFract="0.24778081"
                        z3="6.43557"
                        zFract="0.28962961"/>
                  <atom elementType="Mg"
                        id="a17"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a18"
                        x3="4.23978"
                        xFract="0.5023436"
                        y3="2.12563"
                        yFract="0.2518519"
                        z3="4.22894"
                        zFract="0.19032133"/>
                  <atom elementType="Mg"
                        id="a19"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a20"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a21"
                        x3="8.41975"
                        xFract="0.99760071"
                        y3="4.21885"
                        yFract="0.49986374"
                        z3="6.29447"
                        zFract="0.28327948"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="4.2587"
                        xFract="0.50458531"
                        y3="6.35819"
                        yFract="0.75334005"
                        z3="4.30044"
                        zFract="0.19353915"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="4.19743"
                        xFract="0.49732583"
                        y3="4.21129"
                        yFract="0.49896801"
                        z3="6.45274"
                        zFract="0.29040234"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="2.14347"
                        xFract="0.25396564"
                        y3="0.02471"
                        yFract="0.00292773"
                        z3="8.67403"
                        zFract="0.39037039"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="4.22257"
                        xFract="0.5003045"
                        y3="2.11368"
                        yFract="0.25043602"
                        z3="8.72133"
                        zFract="0.3924991"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="6.29452"
                        xFract="0.74579621"
                        y3="6.33781"
                        yFract="0.75092536"
                        z3="6.4631"
                        zFract="0.29086859"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="6.29207"
                        xFract="0.74550592"
                        y3="8.42064"
                        yFract="0.99770616"
                        z3="4.30511"
                        zFract="0.19374932"/>
                  <atom elementType="Zn"
                        id="a32"
                        x3="2.15017"
                        xFract="0.25475948"
                        y3="6.3617"
                        yFract="0.75375592"
                        z3="6.43396"
                        zFract="0.28955716"/>
                  <atom elementType="Zn"
                        id="a33"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Zn"
                        id="a34"
                        x3="8.43432"
                        xFract="0.99932701"
                        y3="2.10787"
                        yFract="0.24974763"
                        z3="4.21567"
                        zFract="0.18972412"/>
                  <atom elementType="Zn"
                        id="a35"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Zn"
                        id="a36"
                        x3="0.00206"
                        xFract="0.00024408"
                        y3="0.01412"
                        yFract="0.00167299"
                        z3="6.41356"
                        zFract="0.28863906"/>
                  <atom elementType="Zn"
                        id="a37"
                        x3="6.28932"
                        xFract="0.74518009"
                        y3="4.24261"
                        yFract="0.50267891"
                        z3="4.24916"
                        zFract="0.19123132"/>
                  <atom elementType="Zn"
                        id="a38"
                        x3="6.26368"
                        xFract="0.74214218"
                        y3="2.1108"
                        yFract="0.25009479"
                        z3="6.54433"
                        zFract="0.2945243"/>
                  <atom elementType="Zn"
                        id="a39"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Zn"
                        id="a40"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Zn"
                        id="a41"
                        x3="2.12278"
                        xFract="0.25151422"
                        y3="8.43656"
                        yFract="0.99959242"
                        z3="4.24206"
                        zFract="0.19091179"/>
                  <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="8.42897"
                        xFract="0.99869313"
                        y3="2.16062"
                        yFract="0.25599763"
                        z3="6.47593"
                        zFract="0.29144599"/>
                  <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="2.12093"
                        xFract="0.25129502"
                        y3="0.01474"
                        yFract="0.00174645"
                        z3="6.30941"
                        zFract="0.28395185"/>
                  <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="8.37738"
                        xFract="0.99258057"
                        y3="8.42728"
                        yFract="0.99849289"
                        z3="4.30904"
                        zFract="0.19392619"/>
                  <atom elementType="O"
                        id="a48"
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</module>
