<?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>
               <atomArray>
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                        y3="0.06298704"
                        yFract="0.00746292"
                        z3="9.51589498"
                        zFract="0.4282581"/>
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                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a3"
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                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a4"
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                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        zFract="0.09495"/>
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                        z3="8.49756105"
                        zFract="0.38242849"/>
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                        z3="6.40897682"
                        zFract="0.2884328"/>
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                        zFract="0.19207019"/>
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                        xFract="0.49794658"
                        y3="0.01082936"
                        yFract="0.0012831"
                        z3="6.3752913"
                        zFract="0.2869168"/>
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                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        xFract="0.2500"
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                        yFract="0.7500"
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                        zFract="0.09495"/>
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                        y3="6.33624104"
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                        z3="8.49383898"
                        zFract="0.38226098"/>
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                        y3="2.10500715"
                        yFract="0.24940843"
                        z3="6.38712878"
                        zFract="0.28744954"/>
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                        yFract="0.0084147"
                        z3="8.43527239"
                        zFract="0.37962522"/>
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                        xFract="0.49874885"
                        y3="6.33987767"
                        yFract="0.75117034"
                        z3="4.2537257"
                        zFract="0.1914368"/>
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                        yFract="0.49951524"
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                        zFract="0.19128276"/>
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                        y3="6.32110964"
                        yFract="0.74894664"
                        z3="8.4598146"
                        zFract="0.38072973"/>
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                        xFract="0.5000"
                        y3="6.3300"
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                        yFract="0.49647788"
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                        zFract="0.39187246"/>
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                        zFract="0.28795051"/>
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                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
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                        zFract="0.0000"/>
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                        yFract="0.5000"
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <bond atomRefs2="a40 a49" order="S"/>
                  <bond atomRefs2="a40 a50" order="S"/>
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                  <bond atomRefs2="a41 a80" order="S"/>
                  <bond atomRefs2="a41 a73" 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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            <parameterList>
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               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
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               <parameter dictRef="v:potim">
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               <parameter dictRef="cc:temp">
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               <parameter dictRef="v:nelect">
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               <parameter dictRef="v:ldipol">
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               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
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                         dictRef="v:pseudopotential"
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <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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                           xFract="0.99822275"
                           y3="0.06299"
                           yFract="0.00746327"
                           z3="9.5159"
                           zFract="0.42825833"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           y3="2.12182"
                           yFract="0.25140047"
                           z3="8.49756"
                           zFract="0.38242844"/>
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                           x3="0.02695"
                           xFract="0.00319313"
                           y3="0.02127"
                           yFract="0.00252014"
                           z3="6.40898"
                           zFract="0.28843294"/>
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                           x3="2.12611"
                           xFract="0.25190877"
                           y3="8.4243"
                           yFract="0.99813981"
                           z3="4.2678"
                           zFract="0.19207021"/>
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                           xFract="0.49794668"
                           y3="0.01083"
                           yFract="0.00128318"
                           z3="6.37529"
                           zFract="0.28691674"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a12"
                           x3="0.03244"
                           xFract="0.0038436"
                           y3="6.33624"
                           yFract="0.75073934"
                           z3="8.49384"
                           zFract="0.38226103"/>
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                           id="a13"
                           x3="2.15488"
                           xFract="0.25531754"
                           y3="2.10501"
                           yFract="0.24940877"
                           z3="6.38713"
                           zFract="0.28744959"/>
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                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a15"
                           x3="6.34299"
                           xFract="0.7515391"
                           y3="0.07102"
                           yFract="0.00841469"
                           z3="8.43527"
                           zFract="0.37962511"/>
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                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a17"
                           x3="6.33444"
                           xFract="0.75052607"
                           y3="4.18229"
                           yFract="0.49553199"
                           z3="8.46748"
                           zFract="0.38107471"/>
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                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a19"
                           x3="4.20944"
                           xFract="0.49874882"
                           y3="6.33988"
                           yFract="0.75117062"
                           z3="4.25373"
                           zFract="0.19143699"/>
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                           id="a20"
                           x3="6.3145"
                           xFract="0.74816351"
                           y3="4.21591"
                           yFract="0.4995154"
                           z3="4.2503"
                           zFract="0.19128263"/>
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                           id="a21"
                           x3="4.2027"
                           xFract="0.49795024"
                           y3="6.32111"
                           yFract="0.74894668"
                           z3="8.45981"
                           zFract="0.38072952"/>
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                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a23"
                           x3="2.12771"
                           xFract="0.25209834"
                           y3="4.19027"
                           yFract="0.49647749"
                           z3="8.70741"
                           zFract="0.39187264"/>
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                           id="a24"
                           x3="4.21606"
                           xFract="0.49953318"
                           y3="4.16146"
                           yFract="0.49306398"
                           z3="6.39826"
                           zFract="0.2879505"/>
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                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a26"
                           x3="4.22728"
                           xFract="0.50086256"
                           y3="2.14729"
                           yFract="0.25441825"
                           z3="8.59741"
                           zFract="0.38692214"/>
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                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a29"
                           x3="6.29406"
                           xFract="0.74574171"
                           y3="2.11694"
                           yFract="0.25082227"
                           z3="6.43007"
                           zFract="0.28938209"/>
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                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a31"
                           x3="4.21346"
                           xFract="0.49922512"
                           y3="2.10875"
                           yFract="0.2498519"
                           z3="4.19823"
                           zFract="0.18893924"/>
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                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a33"
                           x3="8.42056"
                           xFract="0.99769668"
                           y3="2.10308"
                           yFract="0.24918009"
                           z3="4.27326"
                           zFract="0.19231593"/>
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                           id="a34"
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                           y3="0.02426"
                           yFract="0.00287441"
                           z3="4.25494"
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                           y3="0.03907"
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                           z3="8.52897"
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                           y3="6.29014"
                           yFract="0.74527725"
                           z3="6.43753"
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                           yFract="0.75034242"
                           z3="4.26194"
                           zFract="0.19180648"/>
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                     <bond atomRefs2="a22 a72" order="S"/>
                     <bond atomRefs2="a22 a76" order="S"/>
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                     <bond atomRefs2="a22 a69" order="S"/>
                     <bond atomRefs2="a23 a51" order="S"/>
                     <bond atomRefs2="a23 a68" order="S"/>
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                     <bond atomRefs2="a24 a77" order="S"/>
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                     <bond atomRefs2="a24 a75" order="S"/>
                     <bond atomRefs2="a24 a65" order="S"/>
                     <bond atomRefs2="a25 a56" order="S"/>
                     <bond atomRefs2="a25 a52" order="S"/>
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                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a58" order="S"/>
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                     <bond atomRefs2="a28 a69" order="S"/>
                     <bond atomRefs2="a29 a55" order="S"/>
                     <bond atomRefs2="a29 a75" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
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                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a31 a53" order="S"/>
                     <bond atomRefs2="a31 a50" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
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                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a67" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
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                     <bond atomRefs2="a34 a54" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a80" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.4">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="8.42926"
                           xFract="0.99872749"
                           y3="0.07247"
                           yFract="0.00858649"
                           z3="9.51924"
                           zFract="0.42840864"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="8.43606"
                           xFract="0.99953318"
                           y3="2.18686"
                           yFract="0.25910664"
                           z3="8.48567"
                           zFract="0.38189334"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.02735"
                           xFract="0.00324052"
                           y3="0.02525"
                           yFract="0.00299171"
                           z3="6.33842"
                           zFract="0.28525743"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.12481"
                           xFract="0.25175474"
                           y3="8.42426"
                           yFract="0.99813507"
                           z3="4.26417"
                           zFract="0.19190684"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20277"
                           xFract="0.49795853"
                           y3="0.01329"
                           yFract="0.00157464"
                           z3="6.37556"
                           zFract="0.28692889"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.03592"
                           xFract="0.00425592"
                           y3="6.2766"
                           yFract="0.74367299"
                           z3="8.46848"
                           zFract="0.38111971"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1554"
                           xFract="0.25537915"
                           y3="2.10698"
                           yFract="0.24964218"
                           z3="6.38425"
                           zFract="0.28731998"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.2832"
                           xFract="0.74445498"
                           y3="0.07781"
                           yFract="0.00921919"
                           z3="8.40898"
                           zFract="0.37844194"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.33472"
                           xFract="0.75055924"
                           y3="4.17661"
                           yFract="0.494859"
                           z3="8.46507"
                           zFract="0.38096625"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.21012"
                           xFract="0.49882938"
                           y3="6.33849"
                           yFract="0.75100592"
                           z3="4.2525"
                           zFract="0.19138164"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.31504"
                           xFract="0.74822749"
                           y3="4.21563"
                           yFract="0.49948223"
                           z3="4.24988"
                           zFract="0.19126373"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.20134"
                           xFract="0.4977891"
                           y3="6.31936"
                           yFract="0.74873934"
                           z3="8.45685"
                           zFract="0.38059631"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.13098"
                           xFract="0.25248578"
                           y3="4.18609"
                           yFract="0.49598223"
                           z3="8.7085"
                           zFract="0.39192169"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.21672"
                           xFract="0.49961137"
                           y3="4.1605"
                           yFract="0.49295024"
                           z3="6.39815"
                           zFract="0.28794554"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.22528"
                           xFract="0.50062559"
                           y3="2.14939"
                           yFract="0.25466706"
                           z3="8.59972"
                           zFract="0.3870261"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.29209"
                           xFract="0.74550829"
                           y3="2.11909"
                           yFract="0.25107701"
                           z3="6.42905"
                           zFract="0.28933618"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.21361"
                           xFract="0.49924289"
                           y3="2.10898"
                           yFract="0.24987915"
                           z3="4.19811"
                           zFract="0.18893384"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="8.42087"
                           xFract="0.99773341"
                           y3="2.10184"
                           yFract="0.24903318"
                           z3="4.27077"
                           zFract="0.19220387"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.29148"
                           xFract="0.74543602"
                           y3="0.02467"
                           yFract="0.00292299"
                           z3="4.25162"
                           zFract="0.19134203"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.18561"
                           xFract="0.25895853"
                           y3="0.04386"
                           yFract="0.00519668"
                           z3="8.5086"
                           zFract="0.38292529"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1289"
                           xFract="0.25223934"
                           y3="6.28703"
                           yFract="0.74490877"
                           z3="6.43033"
                           zFract="0.28939379"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="8.43417"
                           xFract="0.99930924"
                           y3="6.3349"
                           yFract="0.75058057"
                           z3="4.25751"
                           zFract="0.19160711"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.13381"
                           xFract="0.25282109"
                           y3="4.2162"
                           yFract="0.49954976"
                           z3="4.23528"
                           zFract="0.19060666"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.04766"
                           xFract="0.00564692"
                           y3="4.17758"
                           yFract="0.49497393"
                           z3="6.42129"
                           zFract="0.28898695"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.32161"
                           xFract="0.74900592"
                           y3="6.33622"
                           yFract="0.75073697"
                           z3="6.3987"
                           zFract="0.2879703"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.09049"
                           xFract="0.01072156"
                           y3="2.02288"
                           yFract="0.23967773"
                           z3="6.39377"
                           zFract="0.28774842"/>
                     <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="2.0423"
                           xFract="0.24197867"
                           y3="8.42815"
                           yFract="0.99859597"
                           z3="6.35486"
                           zFract="0.2859973"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.02771"
                           xFract="0.00328318"
                           y3="0.01142"
                           yFract="0.00135308"
                           z3="4.12795"
                           zFract="0.18577633"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.4018"
                           xFract="0.99547393"
                           y3="0.02737"
                           yFract="0.00324289"
                           z3="8.61223"
                           zFract="0.38758911"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25148934"
                           y3="2.0691"
                           yFract="0.24515403"
                           z3="4.25137"
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                           xFract="0.24192299"
                           y3="2.07306"
                           yFract="0.24562322"
                           z3="8.50992"
                           zFract="0.3829847"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49511493"
                           y3="1.92094"
                           yFract="0.22759953"
                           z3="6.20632"
                           zFract="0.27931233"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.76156517"
                           y3="0.05327"
                           yFract="0.00631161"
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                           zFract="0.28782898"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49500948"
                           y3="8.33517"
                           yFract="0.98757938"
                           z3="4.42467"
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                           xFract="0.50430806"
                           y3="0.08638"
                           yFract="0.0102346"
                           z3="8.42255"
                           zFract="0.37905266"/>
                     <atom elementType="O"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.30857"
                           xFract="0.7474609"
                           y3="2.13401"
                           yFract="0.25284479"
                           z3="4.15737"
                           zFract="0.18710036"/>
                     <atom elementType="O"
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                           x3="6.4338"
                           xFract="0.76229858"
                           y3="2.11438"
                           yFract="0.25051896"
                           z3="8.63898"
                           zFract="0.38879298"/>
                     <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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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           yFract="0.73980332"
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                           y3="4.17358"
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                           xFract="0.7500"
                           y3="2.1100"
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           yFract="0.25121564"
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                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
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                     <bond atomRefs2="a40 a49" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.7">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="8.43659"
                           xFract="0.99959597"
                           y3="0.08558"
                           yFract="0.01013981"
                           z3="9.60322"
                           zFract="0.43218812"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="8.43484"
                           xFract="0.99938863"
                           y3="2.22923"
                           yFract="0.26412678"
                           z3="8.47037"
                           zFract="0.38120477"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.02779"
                           xFract="0.00329265"
                           y3="0.02771"
                           yFract="0.00328318"
                           z3="6.28169"
                           zFract="0.28270432"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.12655"
                           xFract="0.2519609"
                           y3="8.42442"
                           yFract="0.99815403"
                           z3="4.26066"
                           zFract="0.19174887"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20271"
                           xFract="0.49795142"
                           y3="0.0137"
                           yFract="0.00162322"
                           z3="6.37258"
                           zFract="0.28679478"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.03748"
                           xFract="0.00444076"
                           y3="6.2343"
                           yFract="0.73866114"
                           z3="8.45085"
                           zFract="0.38032628"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1560"
                           xFract="0.25545024"
                           y3="2.10819"
                           yFract="0.24978555"
                           z3="6.38265"
                           zFract="0.28724797"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.24388"
                           xFract="0.73979621"
                           y3="0.07906"
                           yFract="0.0093673"
                           z3="8.39041"
                           zFract="0.37760621"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.33009"
                           xFract="0.75001066"
                           y3="4.17288"
                           yFract="0.49441706"
                           z3="8.46471"
                           zFract="0.38095005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.21063"
                           xFract="0.49888981"
                           y3="6.33777"
                           yFract="0.75092062"
                           z3="4.2514"
                           zFract="0.19133213"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.31565"
                           xFract="0.74829976"
                           y3="4.21506"
                           yFract="0.49941469"
                           z3="4.24937"
                           zFract="0.19124077"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.20074"
                           xFract="0.49771801"
                           y3="6.31393"
                           yFract="0.74809597"
                           z3="8.45681"
                           zFract="0.38059451"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.13893"
                           xFract="0.25342773"
                           y3="4.18026"
                           yFract="0.49529147"
                           z3="8.71026"
                           zFract="0.3920009"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2175"
                           xFract="0.49970379"
                           y3="4.15948"
                           yFract="0.49282938"
                           z3="6.39919"
                           zFract="0.28799235"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.22265"
                           xFract="0.50031398"
                           y3="2.15658"
                           yFract="0.25551896"
                           z3="8.60342"
                           zFract="0.38719262"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.28992"
                           xFract="0.74525118"
                           y3="2.12056"
                           yFract="0.25125118"
                           z3="6.42847"
                           zFract="0.28931008"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.21374"
                           xFract="0.49925829"
                           y3="2.10923"
                           yFract="0.24990877"
                           z3="4.19794"
                           zFract="0.18892619"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="8.42108"
                           xFract="0.99775829"
                           y3="2.1035"
                           yFract="0.24922986"
                           z3="4.26618"
                           zFract="0.1919973"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.2918"
                           xFract="0.74547393"
                           y3="0.0253"
                           yFract="0.00299763"
                           z3="4.24843"
                           zFract="0.19119847"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.23806"
                           xFract="0.26517299"
                           y3="0.04443"
                           yFract="0.00526422"
                           z3="8.48911"
                           zFract="0.38204815"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12951"
                           xFract="0.25231161"
                           y3="6.28546"
                           yFract="0.74472275"
                           z3="6.42496"
                           zFract="0.28915212"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="8.43434"
                           xFract="0.99932938"
                           y3="6.33443"
                           yFract="0.75052488"
                           z3="4.25275"
                           zFract="0.19139289"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.13318"
                           xFract="0.25274645"
                           y3="4.21606"
                           yFract="0.49953318"
                           z3="4.23421"
                           zFract="0.19055851"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.04676"
                           xFract="0.00554028"
                           y3="4.17657"
                           yFract="0.49485427"
                           z3="6.41463"
                           zFract="0.28868722"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.32131"
                           xFract="0.74897038"
                           y3="6.33523"
                           yFract="0.75061967"
                           z3="6.39432"
                           zFract="0.28777318"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="0.09169"
                           xFract="0.01086374"
                           y3="2.01586"
                           yFract="0.23884597"
                           z3="6.39925"
                           zFract="0.28799505"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a45"
                           x3="2.03534"
                           xFract="0.24115403"
                           y3="8.42856"
                           yFract="0.99864455"
                           z3="6.35917"
                           zFract="0.28619127"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0279"
                           xFract="0.00330569"
                           y3="0.01155"
                           yFract="0.00136848"
                           z3="4.13833"
                           zFract="0.18624347"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.37674"
                           xFract="0.99250474"
                           y3="-0.00599"
                           yFract="-0.00070972"
                           z3="8.63359"
                           zFract="0.38855041"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25148341"
                           y3="2.06876"
                           yFract="0.24511374"
                           z3="4.25317"
                           zFract="0.19141179"/>
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                           xFract="0.24159123"
                           y3="2.0558"
                           yFract="0.2435782"
                           z3="8.51306"
                           zFract="0.38312601"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.17904"
                           xFract="0.49514692"
                           y3="1.92257"
                           yFract="0.22779265"
                           z3="6.20812"
                           zFract="0.27939334"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.76275948"
                           y3="0.05153"
                           yFract="0.00610545"
                           z3="6.39756"
                           zFract="0.28791899"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
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                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a80" 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="0.00936"
                           xFract="0.001109"
                           y3="0.10578"
                           yFract="0.01253318"
                           z3="9.69731"
                           zFract="0.43642259"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="8.43492"
                           xFract="0.9993981"
                           y3="2.22433"
                           yFract="0.26354621"
                           z3="8.4354"
                           zFract="0.37963096"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.02853"
                           xFract="0.00338033"
                           y3="0.02495"
                           yFract="0.00295616"
                           z3="6.22878"
                           zFract="0.28032313"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.13997"
                           xFract="0.25355095"
                           y3="8.4252"
                           yFract="0.99824645"
                           z3="4.25538"
                           zFract="0.19151125"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20212"
                           xFract="0.49788152"
                           y3="0.0077"
                           yFract="0.00091232"
                           z3="6.35627"
                           zFract="0.28606076"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.03434"
                           xFract="0.00406872"
                           y3="6.22466"
                           yFract="0.73751896"
                           z3="8.44877"
                           zFract="0.38023267"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1566"
                           xFract="0.25552133"
                           y3="2.10739"
                           yFract="0.24969076"
                           z3="6.38459"
                           zFract="0.28733528"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.24912"
                           xFract="0.74041706"
                           y3="0.06218"
                           yFract="0.0073673"
                           z3="8.38702"
                           zFract="0.37745365"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.30585"
                           xFract="0.74713863"
                           y3="4.1737"
                           yFract="0.49451422"
                           z3="8.47192"
                           zFract="0.38127453"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.21116"
                           xFract="0.49895261"
                           y3="6.33878"
                           yFract="0.75104028"
                           z3="4.25009"
                           zFract="0.19127318"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3167"
                           xFract="0.74842417"
                           y3="4.21332"
                           yFract="0.49920853"
                           z3="4.24827"
                           zFract="0.19119127"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.20213"
                           xFract="0.4978827"
                           y3="6.29221"
                           yFract="0.74552251"
                           z3="8.46763"
                           zFract="0.38108146"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.16917"
                           xFract="0.25701066"
                           y3="4.16444"
                           yFract="0.49341706"
                           z3="8.7156"
                           zFract="0.39224122"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.21907"
                           xFract="0.49988981"
                           y3="4.15773"
                           yFract="0.49262204"
                           z3="6.40471"
                           zFract="0.28824077"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.21573"
                           xFract="0.49949408"
                           y3="2.18652"
                           yFract="0.25906635"
                           z3="8.61485"
                           zFract="0.38770702"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.28595"
                           xFract="0.74478081"
                           y3="2.12051"
                           yFract="0.25124526"
                           z3="6.42929"
                           zFract="0.28934698"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2138"
                           xFract="0.4992654"
                           y3="2.10988"
                           yFract="0.24998578"
                           z3="4.19757"
                           zFract="0.18890954"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="8.42121"
                           xFract="0.9977737"
                           y3="2.11669"
                           yFract="0.25079265"
                           z3="4.25149"
                           zFract="0.19133618"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.28363"
                           xFract="0.74450592"
                           y3="0.02703"
                           yFract="0.00320261"
                           z3="4.24326"
                           zFract="0.1909658"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.27088"
                           xFract="0.26906161"
                           y3="0.02963"
                           yFract="0.00351066"
                           z3="8.46045"
                           zFract="0.38075833"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12729"
                           xFract="0.25204858"
                           y3="6.28848"
                           yFract="0.74508057"
                           z3="6.4226"
                           zFract="0.2890459"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="8.43526"
                           xFract="0.99943839"
                           y3="6.32496"
                           yFract="0.74940284"
                           z3="4.24368"
                           zFract="0.1909847"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.13257"
                           xFract="0.25267417"
                           y3="4.21562"
                           yFract="0.49948104"
                           z3="4.23213"
                           zFract="0.1904649"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.04384"
                           xFract="0.00519431"
                           y3="4.17638"
                           yFract="0.49483175"
                           z3="6.38753"
                           zFract="0.2874676"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.32484"
                           xFract="0.74938863"
                           y3="6.33682"
                           yFract="0.75080806"
                           z3="6.40584"
                           zFract="0.28829163"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.09382"
                           xFract="0.01111611"
                           y3="2.01282"
                           yFract="0.23848578"
                           z3="6.41087"
                           zFract="0.288518"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.23990166"
                           y3="8.43277"
                           yFract="0.99914336"
                           z3="6.34195"
                           zFract="0.28541629"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00328199"
                           y3="0.01109"
                           yFract="0.00131398"
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                           zFract="0.1874964"/>
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                           xFract="0.9875936"
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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.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="0.0016872"
                           y3="0.11214"
                           yFract="0.01328673"
                           z3="9.7337"
                           zFract="0.43806031"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="8.43291"
                           xFract="0.99915995"
                           y3="2.21946"
                           yFract="0.26296919"
                           z3="8.43157"
                           zFract="0.3794586"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.02928"
                           xFract="0.00346919"
                           y3="0.0254"
                           yFract="0.00300948"
                           z3="6.22844"
                           zFract="0.28030783"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.14152"
                           xFract="0.2537346"
                           y3="8.42578"
                           yFract="0.99831517"
                           z3="4.25339"
                           zFract="0.19142169"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20312"
                           xFract="0.4980"
                           y3="0.00859"
                           yFract="0.00101777"
                           z3="6.35802"
                           zFract="0.28613951"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.03434"
                           xFract="0.00406872"
                           y3="6.23417"
                           yFract="0.73864573"
                           z3="8.45218"
                           zFract="0.38038614"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.15653"
                           xFract="0.25551303"
                           y3="2.10716"
                           yFract="0.24966351"
                           z3="6.38554"
                           zFract="0.28737804"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.25794"
                           xFract="0.74146209"
                           y3="0.05973"
                           yFract="0.00707701"
                           z3="8.38988"
                           zFract="0.37758236"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.30544"
                           xFract="0.74709005"
                           y3="4.17559"
                           yFract="0.49473815"
                           z3="8.47416"
                           zFract="0.38137534"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.21182"
                           xFract="0.49903081"
                           y3="6.33786"
                           yFract="0.75093128"
                           z3="4.25048"
                           zFract="0.19129073"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.31559"
                           xFract="0.74829265"
                           y3="4.21367"
                           yFract="0.49925"
                           z3="4.24861"
                           zFract="0.19120657"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.20186"
                           xFract="0.49785071"
                           y3="6.29089"
                           yFract="0.74536611"
                           z3="8.46999"
                           zFract="0.38118767"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.17453"
                           xFract="0.25764573"
                           y3="4.15946"
                           yFract="0.49282701"
                           z3="8.71641"
                           zFract="0.39227768"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.21879"
                           xFract="0.49985664"
                           y3="4.1579"
                           yFract="0.49264218"
                           z3="6.40443"
                           zFract="0.28822817"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.21352"
                           xFract="0.49923223"
                           y3="2.19051"
                           yFract="0.2595391"
                           z3="8.61766"
                           zFract="0.38783348"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.28507"
                           xFract="0.74467654"
                           y3="2.12037"
                           yFract="0.25122867"
                           z3="6.43026"
                           zFract="0.28939064"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.21372"
                           xFract="0.49925592"
                           y3="2.11087"
                           yFract="0.25010308"
                           z3="4.19826"
                           zFract="0.18894059"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="8.42146"
                           xFract="0.99780332"
                           y3="2.11833"
                           yFract="0.25098697"
                           z3="4.24834"
                           zFract="0.19119442"/>
                     <atom elementType="Zn"
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                           x3="6.28209"
                           xFract="0.74432346"
                           y3="0.02682"
                           yFract="0.00317773"
                           z3="4.24058"
                           zFract="0.19084518"/>
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                           x3="2.26818"
                           xFract="0.26874171"
                           y3="0.02723"
                           yFract="0.0032263"
                           z3="8.45671"
                           zFract="0.38059001"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12704"
                           xFract="0.25201896"
                           y3="6.28871"
                           yFract="0.74510782"
                           z3="6.42392"
                           zFract="0.28910531"/>
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                           x3="8.43491"
                           xFract="0.99939692"
                           y3="6.32347"
                           yFract="0.7492263"
                           z3="4.24106"
                           zFract="0.19086679"/>
                     <atom elementType="Zn"
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                           x3="2.13409"
                           xFract="0.25285427"
                           y3="4.21567"
                           yFract="0.49948697"
                           z3="4.23308"
                           zFract="0.19050765"/>
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                           x3="0.04237"
                           xFract="0.00502014"
                           y3="4.17713"
                           yFract="0.49492062"
                           z3="6.38756"
                           zFract="0.28746895"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.32517"
                           xFract="0.74942773"
                           y3="6.3366"
                           yFract="0.75078199"
                           z3="6.40943"
                           zFract="0.2884532"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.0938"
                           xFract="0.01111374"
                           y3="2.01147"
                           yFract="0.23832583"
                           z3="6.4114"
                           zFract="0.28854185"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.23967891"
                           y3="8.4342"
                           yFract="0.9993128"
                           z3="6.33543"
                           zFract="0.28512286"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00343839"
                           y3="0.01201"
                           yFract="0.00142299"
                           z3="4.16701"
                           zFract="0.1875342"/>
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                           xFract="0.98630569"
                           y3="-0.05074"
                           yFract="-0.00601185"
                           z3="8.77137"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a31 a53" order="S"/>
                     <bond atomRefs2="a31 a50" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a67" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a34 a54" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a80" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.12">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="0.01874"
                           xFract="0.00222038"
                           y3="0.11798"
                           yFract="0.01397867"
                           z3="9.76847"
                           zFract="0.43962511"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="8.42958"
                           xFract="0.9987654"
                           y3="2.21281"
                           yFract="0.26218128"
                           z3="8.42872"
                           zFract="0.37933033"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.03037"
                           xFract="0.00359834"
                           y3="0.02655"
                           yFract="0.00314573"
                           z3="6.23195"
                           zFract="0.2804658"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.14267"
                           xFract="0.25387085"
                           y3="8.42653"
                           yFract="0.99840403"
                           z3="4.25072"
                           zFract="0.19130153"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20494"
                           xFract="0.49821564"
                           y3="0.01005"
                           yFract="0.00119076"
                           z3="6.36164"
                           zFract="0.28630243"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.03472"
                           xFract="0.00411374"
                           y3="6.24846"
                           yFract="0.74033886"
                           z3="8.4574"
                           zFract="0.38062106"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.15634"
                           xFract="0.25549052"
                           y3="2.10694"
                           yFract="0.24963744"
                           z3="6.38664"
                           zFract="0.28742754"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.27011"
                           xFract="0.74290403"
                           y3="0.05766"
                           yFract="0.00683175"
                           z3="8.39434"
                           zFract="0.37778308"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3070"
                           xFract="0.74727488"
                           y3="4.17844"
                           yFract="0.49507583"
                           z3="8.47682"
                           zFract="0.38149505"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.21278"
                           xFract="0.49914455"
                           y3="6.33653"
                           yFract="0.7507737"
                           z3="4.25132"
                           zFract="0.19132853"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3139"
                           xFract="0.74809242"
                           y3="4.21432"
                           yFract="0.49932701"
                           z3="4.24923"
                           zFract="0.19123447"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.20128"
                           xFract="0.49778199"
                           y3="6.29107"
                           yFract="0.74538744"
                           z3="8.47232"
                           zFract="0.38129253"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.18016"
                           xFract="0.2583128"
                           y3="4.15283"
                           yFract="0.49204147"
                           z3="8.71717"
                           zFract="0.39231188"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.21821"
                           xFract="0.49978791"
                           y3="4.15839"
                           yFract="0.49270024"
                           z3="6.40359"
                           zFract="0.28819037"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.21076"
                           xFract="0.49890521"
                           y3="2.19392"
                           yFract="0.25994313"
                           z3="8.62111"
                           zFract="0.38798875"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.2840"
                           xFract="0.74454976"
                           y3="2.12015"
                           yFract="0.25120261"
                           z3="6.43167"
                           zFract="0.2894541"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.21363"
                           xFract="0.49924526"
                           y3="2.11228"
                           yFract="0.25027014"
                           z3="4.19943"
                           zFract="0.18899325"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="8.42183"
                           xFract="0.99784716"
                           y3="2.11968"
                           yFract="0.25114692"
                           z3="4.24479"
                           zFract="0.19103465"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.28046"
                           xFract="0.74413033"
                           y3="0.02632"
                           yFract="0.00311848"
                           z3="4.23686"
                           zFract="0.19067777"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.26228"
                           xFract="0.26804265"
                           y3="0.02509"
                           yFract="0.00297275"
                           z3="8.45301"
                           zFract="0.38042349"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12695"
                           xFract="0.25200829"
                           y3="6.28873"
                           yFract="0.74511019"
                           z3="6.42602"
                           zFract="0.28919982"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="8.43429"
                           xFract="0.99932346"
                           y3="6.32205"
                           yFract="0.74905806"
                           z3="4.23774"
                           zFract="0.19071737"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.1364"
                           xFract="0.25312796"
                           y3="4.21582"
                           yFract="0.49950474"
                           z3="4.23483"
                           zFract="0.19058641"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.04037"
                           xFract="0.00478318"
                           y3="4.17836"
                           yFract="0.49506635"
                           z3="6.39009"
                           zFract="0.28758281"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.32518"
                           xFract="0.74942891"
                           y3="6.33611"
                           yFract="0.75072393"
                           z3="6.41364"
                           zFract="0.28864266"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.09359"
                           xFract="0.01108886"
                           y3="2.00948"
                           yFract="0.23809005"
                           z3="6.41118"
                           zFract="0.28853195"/>
                     <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="2.02077"
                           xFract="0.23942773"
                           y3="8.4360"
                           yFract="0.99952607"
                           z3="6.32708"
                           zFract="0.28474707"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.03109"
                           xFract="0.00368365"
                           y3="0.01346"
                           yFract="0.00159479"
                           z3="4.16563"
                           zFract="0.1874721"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.31321"
                           xFract="0.98497749"
                           y3="-0.0587"
                           yFract="-0.00695498"
                           z3="8.80453"
                           zFract="0.39624347"/>
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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="0.25069076"
                           y3="2.07011"
                           yFract="0.2452737"
                           z3="4.25648"
                           zFract="0.19156076"/>
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                           xFract="0.24158412"
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                           yFract="0.24204621"
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                           zFract="0.38295545"/>
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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="0.49498223"
                           y3="1.92392"
                           yFract="0.22795261"
                           z3="6.21395"
                           zFract="0.27965572"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           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.13">
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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="0.02414"
                           xFract="0.00286019"
                           y3="0.12496"
                           yFract="0.01480569"
                           z3="9.81243"
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="8.42292"
                           xFract="0.9979763"
                           y3="2.20094"
                           yFract="0.26077488"
                           z3="8.42651"
                           zFract="0.37923087"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.03243"
                           xFract="0.00384242"
                           y3="0.02923"
                           yFract="0.00346327"
                           z3="6.24304"
                           zFract="0.2809649"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.14352"
                           xFract="0.25397156"
                           y3="8.42781"
                           yFract="0.99855569"
                           z3="4.24598"
                           zFract="0.19108821"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20872"
                           xFract="0.49866351"
                           y3="0.01299"
                           yFract="0.0015391"
                           z3="6.36963"
                           zFract="0.28666202"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.03589"
                           xFract="0.00425237"
                           y3="6.27554"
                           yFract="0.74354739"
                           z3="8.46742"
                           zFract="0.38107201"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.15587"
                           xFract="0.25543483"
                           y3="2.10665"
                           yFract="0.24960308"
                           z3="6.38837"
                           zFract="0.2875054"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.29201"
                           xFract="0.74549882"
                           y3="0.0555"
                           yFract="0.00657583"
                           z3="8.40296"
                           zFract="0.37817102"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.31238"
                           xFract="0.74791232"
                           y3="4.18382"
                           yFract="0.49571327"
                           z3="8.48109"
                           zFract="0.38168722"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.21455"
                           xFract="0.49935427"
                           y3="6.33405"
                           yFract="0.75047986"
                           z3="4.25317"
                           zFract="0.19141179"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.31066"
                           xFract="0.74770853"
                           y3="4.21572"
                           yFract="0.49949289"
                           z3="4.25053"
                           zFract="0.19129298"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2000"
                           xFract="0.49763033"
                           y3="6.29383"
                           yFract="0.74571445"
                           z3="8.47541"
                           zFract="0.38143159"/>
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                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.18817"
                           xFract="0.25926185"
                           y3="4.14123"
                           yFract="0.49066706"
                           z3="8.71813"
                           zFract="0.39235509"/>
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                           id="a24"
                           x3="4.21693"
                           xFract="0.49963626"
                           y3="4.15956"
                           yFract="0.49283886"
                           z3="6.40156"
                           zFract="0.28809901"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a26"
                           x3="4.20613"
                           xFract="0.49835664"
                           y3="2.19754"
                           yFract="0.26037204"
                           z3="8.62678"
                           zFract="0.38824392"/>
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                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a29"
                           x3="6.28226"
                           xFract="0.7443436"
                           y3="2.11974"
                           yFract="0.25115403"
                           z3="6.43426"
                           zFract="0.28957066"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.21347"
                           xFract="0.4992263"
                           y3="2.11485"
                           yFract="0.25057464"
                           z3="4.2018"
                           zFract="0.18909991"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="8.42254"
                           xFract="0.99793128"
                           y3="2.1210"
                           yFract="0.25130332"
                           z3="4.23939"
                           zFract="0.19079163"/>
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                           xFract="0.7438519"
                           y3="0.02517"
                           yFract="0.00298223"
                           z3="4.23018"
                           zFract="0.19037714"/>
                     <atom elementType="Zn"
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                           xFract="0.26647393"
                           y3="0.02267"
                           yFract="0.00268602"
                           z3="8.44815"
                           zFract="0.38020477"/>
                     <atom elementType="Zn"
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                           x3="2.12709"
                           xFract="0.25202488"
                           y3="6.2884"
                           yFract="0.74507109"
                           z3="6.43014"
                           zFract="0.28938524"/>
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                           x3="8.43302"
                           xFract="0.99917299"
                           y3="6.32028"
                           yFract="0.74884834"
                           z3="4.2321"
                           zFract="0.19046355"/>
                     <atom elementType="Zn"
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                           xFract="0.25365403"
                           y3="4.21616"
                           yFract="0.49954502"
                           z3="4.23849"
                           zFract="0.19075113"/>
                     <atom elementType="Zn"
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                           x3="0.0368"
                           xFract="0.00436019"
                           y3="4.18076"
                           yFract="0.49535071"
                           z3="6.39765"
                           zFract="0.28792304"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.32467"
                           xFract="0.74936848"
                           y3="6.33499"
                           yFract="0.75059123"
                           z3="6.42033"
                           zFract="0.28894374"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.09298"
                           xFract="0.01101659"
                           y3="2.00575"
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                     <bond atomRefs2="a21 a78" order="S"/>
                     <bond atomRefs2="a21 a41" order="S"/>
                     <bond atomRefs2="a22 a72" order="S"/>
                     <bond atomRefs2="a22 a76" order="S"/>
                     <bond atomRefs2="a22 a79" order="S"/>
                     <bond atomRefs2="a22 a69" order="S"/>
                     <bond atomRefs2="a23 a51" order="S"/>
                     <bond atomRefs2="a23 a78" order="S"/>
                     <bond atomRefs2="a24 a78" order="S"/>
                     <bond atomRefs2="a24 a77" order="S"/>
                     <bond atomRefs2="a24 a75" order="S"/>
                     <bond atomRefs2="a24 a65" order="S"/>
                     <bond atomRefs2="a25 a56" order="S"/>
                     <bond atomRefs2="a25 a52" order="S"/>
                     <bond atomRefs2="a25 a54" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a58" order="S"/>
                     <bond atomRefs2="a26 a78" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a79" order="S"/>
                     <bond atomRefs2="a27 a74" order="S"/>
                     <bond atomRefs2="a27 a72" order="S"/>
                     <bond atomRefs2="a28 a62" order="S"/>
                     <bond atomRefs2="a28 a66" order="S"/>
                     <bond atomRefs2="a28 a69" order="S"/>
                     <bond atomRefs2="a29 a55" order="S"/>
                     <bond atomRefs2="a29 a75" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a31 a53" order="S"/>
                     <bond atomRefs2="a31 a50" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a67" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a34 a54" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a41 a80" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a73" 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="0.0276"
                           xFract="0.00327014"
                           y3="0.12946"
                           yFract="0.01533886"
                           z3="9.84275"
                           zFract="0.44296805"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="8.41906"
                           xFract="0.99751896"
                           y3="2.19631"
                           yFract="0.2602263"
                           z3="8.42849"
                           zFract="0.37931998"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.03363"
                           xFract="0.0039846"
                           y3="0.03181"
                           yFract="0.00376896"
                           z3="6.25081"
                           zFract="0.28131458"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.14279"
                           xFract="0.25388507"
                           y3="8.4281"
                           yFract="0.99859005"
                           z3="4.24364"
                           zFract="0.1909829"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21155"
                           xFract="0.49899882"
                           y3="0.01305"
                           yFract="0.00154621"
                           z3="6.37172"
                           zFract="0.28675608"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.03745"
                           xFract="0.0044372"
                           y3="6.2854"
                           yFract="0.74471564"
                           z3="8.47241"
                           zFract="0.38129658"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.15542"
                           xFract="0.25538152"
                           y3="2.10671"
                           yFract="0.24961019"
                           z3="6.38785"
                           zFract="0.287482"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.29917"
                           xFract="0.74634716"
                           y3="0.05717"
                           yFract="0.0067737"
                           z3="8.40713"
                           zFract="0.37835869"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.31697"
                           xFract="0.74845616"
                           y3="4.18608"
                           yFract="0.49598104"
                           z3="8.48173"
                           zFract="0.38171602"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2153"
                           xFract="0.49944313"
                           y3="6.33375"
                           yFract="0.75044431"
                           z3="4.25478"
                           zFract="0.19148425"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3097"
                           xFract="0.74759479"
                           y3="4.21626"
                           yFract="0.49955687"
                           z3="4.25128"
                           zFract="0.19132673"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.19887"
                           xFract="0.49749645"
                           y3="6.29849"
                           yFract="0.74626659"
                           z3="8.47416"
                           zFract="0.38137534"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.18978"
                           xFract="0.25945261"
                           y3="4.13497"
                           yFract="0.48992536"
                           z3="8.71802"
                           zFract="0.39235014"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.21615"
                           xFract="0.49954384"
                           y3="4.16061"
                           yFract="0.49296327"
                           z3="6.40081"
                           zFract="0.28806526"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.20471"
                           xFract="0.49818839"
                           y3="2.1963"
                           yFract="0.26022512"
                           z3="8.62914"
                           zFract="0.38835014"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.28134"
                           xFract="0.7442346"
                           y3="2.1195"
                           yFract="0.25112559"
                           z3="6.43525"
                           zFract="0.28961521"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.21357"
                           xFract="0.49923815"
                           y3="2.11554"
                           yFract="0.2506564"
                           z3="4.20336"
                           zFract="0.18917012"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="8.42282"
                           xFract="0.99796445"
                           y3="2.12054"
                           yFract="0.25124882"
                           z3="4.23837"
                           zFract="0.19074572"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.27784"
                           xFract="0.74381991"
                           y3="0.02444"
                           yFract="0.00289573"
                           z3="4.22761"
                           zFract="0.19026148"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.24371"
                           xFract="0.26584242"
                           y3="0.02364"
                           yFract="0.00280095"
                           z3="8.44625"
                           zFract="0.38011926"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12777"
                           xFract="0.25210545"
                           y3="6.2877"
                           yFract="0.74498815"
                           z3="6.43173"
                           zFract="0.2894568"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="8.43249"
                           xFract="0.99911019"
                           y3="6.32047"
                           yFract="0.74887085"
                           z3="4.23007"
                           zFract="0.19037219"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.14244"
                           xFract="0.2538436"
                           y3="4.21657"
                           yFract="0.4995936"
                           z3="4.24092"
                           zFract="0.19086049"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.03541"
                           xFract="0.0041955"
                           y3="4.18223"
                           yFract="0.49552488"
                           z3="6.40381"
                           zFract="0.28820027"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.32321"
                           xFract="0.7491955"
                           y3="6.33422"
                           yFract="0.7505"
                           z3="6.42075"
                           zFract="0.28896265"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.09255"
                           xFract="0.01096564"
                           y3="2.00314"
                           yFract="0.23733886"
                           z3="6.40829"
                           zFract="0.28840189"/>
                     <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="2.01593"
                           xFract="0.23885427"
                           y3="0.00016"
                           yFract="0.00001896"
                           z3="6.30813"
                           zFract="0.28389424"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.03711"
                           xFract="0.00439692"
                           y3="0.01741"
                           yFract="0.0020628"
                           z3="4.15332"
                           zFract="0.18691809"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.29083"
                           xFract="0.98232583"
                           y3="-0.07473"
                           yFract="-0.00885427"
                           z3="8.90832"
                           zFract="0.40091449"/>
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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="0.25029502"
                           y3="2.07471"
                           yFract="0.24581872"
                           z3="4.25394"
                           zFract="0.19144644"/>
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                           xFract="0.24172867"
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                           yFract="0.24084716"
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                           zFract="0.38259091"/>
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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="0.49489692"
                           y3="1.91866"
                           yFract="0.22732938"
                           z3="6.21427"
                           zFract="0.27967012"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           y3="0.0691"
                           yFract="0.0081872"
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                           xFract="0.5000"
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                           yFract="0.0000"
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                           yFract="0.98783768"
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                           yFract="0.00839929"
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                           zFract="0.37895725"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.74881043"
                           y3="2.13882"
                           yFract="0.25341469"
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                           zFract="0.18695545"/>
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                           xFract="0.76038863"
                           y3="2.14186"
                           yFract="0.25377488"
                           z3="8.65116"
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                           xFract="0.00315166"
                           y3="6.44818"
                           yFract="0.76400237"
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                           zFract="0.28813186"/>
                     <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="2.11795"
                           xFract="0.25094194"
                           y3="4.20288"
                           yFract="0.49797156"
                           z3="6.3065"
                           zFract="0.28382088"/>
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                           xFract="0.0000"
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                           yFract="0.5000"
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                           zFract="0.0000"/>
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                           xFract="-0.00018483"
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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="0.00382583"
                           y3="0.1356"
                           yFract="0.01606635"
                           z3="9.88547"
                           zFract="0.44489064"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           xFract="0.9969372"
                           y3="2.19227"
                           yFract="0.25974763"
                           z3="8.43373"
                           zFract="0.37955581"/>
                     <atom elementType="Ni"
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                           x3="0.03517"
                           xFract="0.00416706"
                           y3="0.03596"
                           yFract="0.00426066"
                           z3="6.26184"
                           zFract="0.28181098"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.14084"
                           xFract="0.25365403"
                           y3="8.42807"
                           yFract="0.99858649"
                           z3="4.24099"
                           zFract="0.19086364"/>
                     <atom elementType="Ni"
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                           xFract="0.49948815"
                           y3="0.01174"
                           yFract="0.001391"
                           z3="6.37226"
                           zFract="0.28678038"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.04018"
                           xFract="0.00476066"
                           y3="6.29309"
                           yFract="0.74562678"
                           z3="8.47808"
                           zFract="0.38155176"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.15471"
                           xFract="0.25529739"
                           y3="2.10696"
                           yFract="0.24963981"
                           z3="6.38592"
                           zFract="0.28739514"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3037"
                           xFract="0.74688389"
                           y3="0.06172"
                           yFract="0.0073128"
                           z3="8.41176"
                           zFract="0.37856706"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32405"
                           xFract="0.74929502"
                           y3="4.18824"
                           yFract="0.49623697"
                           z3="8.48101"
                           zFract="0.38168362"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.21601"
                           xFract="0.49952725"
                           y3="6.33433"
                           yFract="0.75051303"
                           z3="4.25728"
                           zFract="0.19159676"/>
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                           x3="6.30925"
                           xFract="0.74754147"
                           y3="4.21673"
                           yFract="0.49961256"
                           z3="4.25224"
                           zFract="0.19136994"/>
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                           xFract="0.49728791"
                           y3="6.30697"
                           yFract="0.74727133"
                           z3="8.47001"
                           zFract="0.38118857"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25939455"
                           y3="4.12738"
                           yFract="0.48902607"
                           z3="8.71732"
                           zFract="0.39231863"/>
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                           xFract="0.49942062"
                           y3="4.16226"
                           yFract="0.49315877"
                           z3="6.40022"
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                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49809716"
                           y3="2.19192"
                           yFract="0.25970616"
                           z3="8.63136"
                           zFract="0.38845005"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.28024"
                           xFract="0.74410427"
                           y3="2.11919"
                           yFract="0.25108886"
                           z3="6.43609"
                           zFract="0.28965302"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.21385"
                           xFract="0.49927133"
                           y3="2.11575"
                           yFract="0.25068128"
                           z3="4.20549"
                           zFract="0.18926598"/>
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                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.99799171"
                           y3="2.11892"
                           yFract="0.25105687"
                           z3="4.23885"
                           zFract="0.19076733"/>
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                           xFract="0.74388626"
                           y3="0.02345"
                           yFract="0.00277844"
                           z3="4.22542"
                           zFract="0.19016292"/>
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                           xFract="0.26526777"
                           y3="0.02688"
                           yFract="0.00318483"
                           z3="8.44461"
                           zFract="0.38004545"/>
                     <atom elementType="Zn"
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                           xFract="0.25226896"
                           y3="6.28638"
                           yFract="0.74483175"
                           z3="6.43308"
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                     <atom elementType="Zn"
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                           xFract="0.99904976"
                           y3="6.32173"
                           yFract="0.74902014"
                           z3="4.22852"
                           zFract="0.19030243"/>
                     <atom elementType="Zn"
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                     <bond atomRefs2="a17 a75" order="S"/>
                     <bond atomRefs2="a17 a81" order="S"/>
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                     <bond atomRefs2="a21 a78" order="S"/>
                     <bond atomRefs2="a21 a41" order="S"/>
                     <bond atomRefs2="a22 a72" order="S"/>
                     <bond atomRefs2="a22 a76" order="S"/>
                     <bond atomRefs2="a22 a79" order="S"/>
                     <bond atomRefs2="a22 a69" order="S"/>
                     <bond atomRefs2="a23 a51" order="S"/>
                     <bond atomRefs2="a23 a78" order="S"/>
                     <bond atomRefs2="a24 a75" order="S"/>
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                     <bond atomRefs2="a24 a78" order="S"/>
                     <bond atomRefs2="a24 a65" order="S"/>
                     <bond atomRefs2="a25 a56" order="S"/>
                     <bond atomRefs2="a25 a52" order="S"/>
                     <bond atomRefs2="a25 a54" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a58" order="S"/>
                     <bond atomRefs2="a26 a78" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a79" order="S"/>
                     <bond atomRefs2="a27 a74" order="S"/>
                     <bond atomRefs2="a27 a72" order="S"/>
                     <bond atomRefs2="a28 a62" order="S"/>
                     <bond atomRefs2="a28 a66" order="S"/>
                     <bond atomRefs2="a28 a69" order="S"/>
                     <bond atomRefs2="a29 a75" order="S"/>
                     <bond atomRefs2="a29 a55" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a31 a53" order="S"/>
                     <bond atomRefs2="a31 a50" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a67" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a34 a54" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a80" order="S"/>
                     <bond atomRefs2="a41 a73" 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="0.03527"
                           xFract="0.00417891"
                           y3="0.1395"
                           yFract="0.01652844"
                           z3="9.91267"
                           zFract="0.44611476"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="8.41102"
                           xFract="0.99656635"
                           y3="2.18969"
                           yFract="0.25944194"
                           z3="8.43707"
                           zFract="0.37970612"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.03615"
                           xFract="0.00428318"
                           y3="0.03861"
                           yFract="0.00457464"
                           z3="6.26887"
                           zFract="0.28212736"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1396"
                           xFract="0.25350711"
                           y3="8.42805"
                           yFract="0.99858412"
                           z3="4.2393"
                           zFract="0.19078758"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21832"
                           xFract="0.49980095"
                           y3="0.01091"
                           yFract="0.00129265"
                           z3="6.3726"
                           zFract="0.28679568"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.04192"
                           xFract="0.00496682"
                           y3="6.29799"
                           yFract="0.74620735"
                           z3="8.4817"
                           zFract="0.38171467"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.15425"
                           xFract="0.25524289"
                           y3="2.10712"
                           yFract="0.24965877"
                           z3="6.38469"
                           zFract="0.28733978"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.30659"
                           xFract="0.7472263"
                           y3="0.06461"
                           yFract="0.00765521"
                           z3="8.41471"
                           zFract="0.37869982"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32857"
                           xFract="0.74983057"
                           y3="4.18962"
                           yFract="0.49640047"
                           z3="8.48056"
                           zFract="0.38166337"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.21646"
                           xFract="0.49958057"
                           y3="6.33469"
                           yFract="0.75055569"
                           z3="4.25888"
                           zFract="0.19166877"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.30896"
                           xFract="0.74750711"
                           y3="4.21703"
                           yFract="0.4996481"
                           z3="4.25285"
                           zFract="0.19139739"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.19599"
                           xFract="0.49715521"
                           y3="6.31238"
                           yFract="0.74791232"
                           z3="8.46737"
                           zFract="0.38106976"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.18898"
                           xFract="0.25935782"
                           y3="4.12254"
                           yFract="0.48845261"
                           z3="8.71687"
                           zFract="0.39229838"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.21445"
                           xFract="0.49934242"
                           y3="4.16331"
                           yFract="0.49328318"
                           z3="6.39984"
                           zFract="0.2880216"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.20345"
                           xFract="0.4980391"
                           y3="2.18913"
                           yFract="0.25937559"
                           z3="8.63277"
                           zFract="0.3885135"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.27954"
                           xFract="0.74402133"
                           y3="2.1190"
                           yFract="0.25106635"
                           z3="6.43662"
                           zFract="0.28967687"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.21404"
                           xFract="0.49929384"
                           y3="2.11589"
                           yFract="0.25069787"
                           z3="4.20685"
                           zFract="0.18932718"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="8.42319"
                           xFract="0.99800829"
                           y3="2.11789"
                           yFract="0.25093483"
                           z3="4.23915"
                           zFract="0.19078083"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.27876"
                           xFract="0.74392891"
                           y3="0.02282"
                           yFract="0.00270379"
                           z3="4.22403"
                           zFract="0.19010036"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.23578"
                           xFract="0.26490284"
                           y3="0.02893"
                           yFract="0.00342773"
                           z3="8.44357"
                           zFract="0.37999865"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.13003"
                           xFract="0.25237322"
                           y3="6.28554"
                           yFract="0.74473223"
                           z3="6.43395"
                           zFract="0.28955671"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="8.43165"
                           xFract="0.99901066"
                           y3="6.32253"
                           yFract="0.74911493"
                           z3="4.22754"
                           zFract="0.19025833"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.14445"
                           xFract="0.25408175"
                           y3="4.21768"
                           yFract="0.49972512"
                           z3="4.24643"
                           zFract="0.19110846"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.03346"
                           xFract="0.00396445"
                           y3="4.1854"
                           yFract="0.49590047"
                           z3="6.41911"
                           zFract="0.28888884"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.31857"
                           xFract="0.74864573"
                           y3="6.33245"
                           yFract="0.75029028"
                           z3="6.41693"
                           zFract="0.28879073"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.09155"
                           xFract="0.01084716"
                           y3="1.99709"
                           yFract="0.23662204"
                           z3="6.40486"
                           zFract="0.28824752"/>
                     <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="2.01292"
                           xFract="0.23849763"
                           y3="0.00167"
                           yFract="0.00019787"
                           z3="6.30316"
                           zFract="0.28367057"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="0.04075"
                           xFract="0.0048282"
                           y3="0.01913"
                           yFract="0.00226659"
                           z3="4.13431"
                           zFract="0.18606256"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.27977"
                           xFract="0.9810154"
                           y3="-0.08857"
                           yFract="-0.01049408"
                           z3="8.96347"
                           zFract="0.40339649"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25024289"
                           y3="2.07981"
                           yFract="0.24642299"
                           z3="4.25066"
                           zFract="0.19129883"/>
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                           xFract="0.24158768"
                           y3="2.01739"
                           yFract="0.23902725"
                           z3="8.49522"
                           zFract="0.38232313"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49486374"
                           y3="1.91664"
                           yFract="0.22709005"
                           z3="6.2142"
                           zFract="0.27966697"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.76814336"
                           y3="0.07351"
                           yFract="0.00870972"
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                           zFract="0.28657696"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49547156"
                           y3="8.33923"
                           yFract="0.98806043"
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                           zFract="0.19842034"/>
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                           xFract="0.51053318"
                           y3="0.07718"
                           yFract="0.00914455"
                           z3="8.40957"
                           zFract="0.3784685"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.32093"
                           xFract="0.74892536"
                           y3="2.14151"
                           yFract="0.25373341"
                           z3="4.15293"
                           zFract="0.18690054"/>
                     <atom elementType="O"
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                           x3="6.41271"
                           xFract="0.75979976"
                           y3="2.13927"
                           yFract="0.25346801"
                           z3="8.6417"
                           zFract="0.38891539"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="0.02467"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.19">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.0042109"
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                           z3="9.92224"
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                           yFract="0.0000"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           y3="0.03965"
                           yFract="0.00469787"
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                           y3="8.42796"
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                           z3="4.23878"
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                           y3="0.01067"
                           yFract="0.00126422"
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                           z3="0.0000"
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                           y3="6.3300"
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                           z3="2.10979"
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                           xFract="0.00508649"
                           y3="6.29919"
                           yFract="0.74634953"
                           z3="8.48354"
                           zFract="0.38179748"/>
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                           yFract="0.2496564"
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                           z3="0.0000"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="4.1901"
                           yFract="0.49645735"
                           z3="8.47982"
                           zFract="0.38163006"/>
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                           xFract="0.7500"
                           y3="2.1100"
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                           y3="6.33508"
                           yFract="0.7506019"
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                           yFract="0.49963981"
                           z3="4.25307"
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                           yFract="0.74825948"
                           z3="8.46544"
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                           yFract="0.7500"
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                           y3="4.16381"
                           yFract="0.49334242"
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                           y3="2.1873"
                           yFract="0.25915877"
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                           y3="6.3300"
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
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                           xFract="0.7439763"
                           y3="2.11879"
                           yFract="0.25104147"
                           z3="6.43665"
                           zFract="0.28967822"/>
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                           xFract="0.0000"
                           y3="4.2200"
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                           zFract="0.09495005"/>
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                           y3="2.11573"
                           yFract="0.25067891"
                           z3="4.20748"
                           zFract="0.18935554"/>
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                           xFract="0.5000"
                           y3="4.2200"
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                     <bond atomRefs2="a36 a65" order="S"/>
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                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
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                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
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                     <bond atomRefs2="a41 a75" order="S"/>
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                     <bond atomRefs2="a41 a73" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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>
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                           id="a1"
                           x3="0.03646"
                           xFract="0.00431991"
                           y3="0.14204"
                           yFract="0.01682938"
                           z3="9.95512"
                           zFract="0.4480252"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="8.40546"
                           xFract="0.99590758"
                           y3="2.18463"
                           yFract="0.25884242"
                           z3="8.44627"
                           zFract="0.38012016"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.03841"
                           xFract="0.00455095"
                           y3="0.04322"
                           yFract="0.00512085"
                           z3="6.28501"
                           zFract="0.28285374"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.13642"
                           xFract="0.25313033"
                           y3="8.42764"
                           yFract="0.99853555"
                           z3="4.23698"
                           zFract="0.19068317"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22392"
                           xFract="0.50046445"
                           y3="0.00983"
                           yFract="0.00116469"
                           z3="6.36994"
                           zFract="0.28667597"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.04638"
                           xFract="0.00549526"
                           y3="6.30332"
                           yFract="0.74683886"
                           z3="8.48985"
                           zFract="0.38208146"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.15339"
                           xFract="0.255141"
                           y3="2.10704"
                           yFract="0.24964929"
                           z3="6.37995"
                           zFract="0.28712646"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.30825"
                           xFract="0.74742299"
                           y3="0.0724"
                           yFract="0.0085782"
                           z3="8.42166"
                           zFract="0.3790126"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3372"
                           xFract="0.75085308"
                           y3="4.19178"
                           yFract="0.4966564"
                           z3="8.4773"
                           zFract="0.38151665"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.21659"
                           xFract="0.49959597"
                           y3="6.33642"
                           yFract="0.75076066"
                           z3="4.26208"
                           zFract="0.19181278"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.30991"
                           xFract="0.74761967"
                           y3="4.21671"
                           yFract="0.49961019"
                           z3="4.25385"
                           zFract="0.19144239"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.19378"
                           xFract="0.49689336"
                           y3="6.32538"
                           yFract="0.74945261"
                           z3="8.45879"
                           zFract="0.38068362"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.18647"
                           xFract="0.25906043"
                           y3="4.11129"
                           yFract="0.48711967"
                           z3="8.71512"
                           zFract="0.39221962"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.21306"
                           xFract="0.49917773"
                           y3="4.16552"
                           yFract="0.49354502"
                           z3="6.40091"
                           zFract="0.28806976"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.20366"
                           xFract="0.49806398"
                           y3="2.18101"
                           yFract="0.25841351"
                           z3="8.6347"
                           zFract="0.38860036"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.27784"
                           xFract="0.74381991"
                           y3="2.11805"
                           yFract="0.25095379"
                           z3="6.43678"
                           zFract="0.28968407"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2147"
                           xFract="0.49937204"
                           y3="2.11521"
                           yFract="0.2506173"
                           z3="4.20962"
                           zFract="0.18945185"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="8.42327"
                           xFract="0.99801777"
                           y3="2.11532"
                           yFract="0.25063033"
                           z3="4.2423"
                           zFract="0.19092259"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.28101"
                           xFract="0.7441955"
                           y3="0.02189"
                           yFract="0.0025936"
                           z3="4.22385"
                           zFract="0.19009226"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.2310"
                           xFract="0.26433649"
                           y3="0.03288"
                           yFract="0.00389573"
                           z3="8.44154"
                           zFract="0.37990729"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.13086"
                           xFract="0.25247156"
                           y3="6.28403"
                           yFract="0.74455332"
                           z3="6.43509"
                           zFract="0.28960801"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="8.4316"
                           xFract="0.99900474"
                           y3="6.32535"
                           yFract="0.74944905"
                           z3="4.22814"
                           zFract="0.19028533"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.14437"
                           xFract="0.25407227"
                           y3="4.21886"
                           yFract="0.49986493"
                           z3="4.25055"
                           zFract="0.19129388"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.03274"
                           xFract="0.00387915"
                           y3="4.18852"
                           yFract="0.49627014"
                           z3="6.43102"
                           zFract="0.28942484"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.31482"
                           xFract="0.74820142"
                           y3="6.33138"
                           yFract="0.75016351"
                           z3="6.4109"
                           zFract="0.28851935"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.09085"
                           xFract="0.01076422"
                           y3="1.99265"
                           yFract="0.23609597"
                           z3="6.40272"
                           zFract="0.28815122"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.00926"
                           xFract="0.23806398"
                           y3="0.0021"
                           yFract="0.00024882"
                           z3="6.30124"
                           zFract="0.28358416"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="0.04244"
                           xFract="0.00502844"
                           y3="0.0194"
                           yFract="0.00229858"
                           z3="4.11449"
                           zFract="0.18517057"/>
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                           id="a48"
                           x3="8.27731"
                           xFract="0.98072393"
                           y3="-0.0941"
                           yFract="-0.01114929"
                           z3="9.0389"
                           zFract="0.40679118"/>
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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="0.2503045"
                           y3="2.0843"
                           yFract="0.24695498"
                           z3="4.24753"
                           zFract="0.19115797"/>
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                           x3="2.03577"
                           xFract="0.24120498"
                           y3="2.00259"
                           yFract="0.2372737"
                           z3="8.49062"
                           zFract="0.38211611"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="4.17656"
                           xFract="0.49485308"
                           y3="1.91504"
                           yFract="0.22690047"
                           z3="6.21423"
                           zFract="0.27966832"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.76938863"
                           y3="0.07689"
                           yFract="0.00911019"
                           z3="6.3848"
                           zFract="0.28734473"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="4.18346"
                           xFract="0.49567062"
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a80" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.23">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="0.03761"
                           xFract="0.00445616"
                           y3="0.14383"
                           yFract="0.01704147"
                           z3="9.99282"
                           zFract="0.44972187"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="8.40722"
                           xFract="0.99611611"
                           y3="2.18147"
                           yFract="0.25846801"
                           z3="8.45181"
                           zFract="0.38036949"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.04012"
                           xFract="0.00475355"
                           y3="0.04155"
                           yFract="0.00492299"
                           z3="6.2927"
                           zFract="0.28319982"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.13554"
                           xFract="0.25302607"
                           y3="8.42703"
                           yFract="0.99846327"
                           z3="4.23949"
                           zFract="0.19079613"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22471"
                           xFract="0.50055806"
                           y3="0.01259"
                           yFract="0.00149171"
                           z3="6.36457"
                           zFract="0.28643429"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.04816"
                           xFract="0.00570616"
                           y3="6.30021"
                           yFract="0.74647038"
                           z3="8.49571"
                           zFract="0.38234518"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.15347"
                           xFract="0.25515047"
                           y3="2.10544"
                           yFract="0.24945972"
                           z3="6.37525"
                           zFract="0.28691494"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.30612"
                           xFract="0.74717062"
                           y3="0.07516"
                           yFract="0.00890521"
                           z3="8.42782"
                           zFract="0.37928983"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.33598"
                           xFract="0.75070853"
                           y3="4.19135"
                           yFract="0.49660545"
                           z3="8.47254"
                           zFract="0.38130243"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.21481"
                           xFract="0.49938507"
                           y3="6.33795"
                           yFract="0.75094194"
                           z3="4.26188"
                           zFract="0.19180378"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.31283"
                           xFract="0.74796564"
                           y3="4.21468"
                           yFract="0.49936967"
                           z3="4.25339"
                           zFract="0.19142169"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.1940"
                           xFract="0.49691943"
                           y3="6.32952"
                           yFract="0.74994313"
                           z3="8.45226"
                           zFract="0.38038974"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.18401"
                           xFract="0.25876896"
                           y3="4.1054"
                           yFract="0.4864218"
                           z3="8.71321"
                           zFract="0.39213366"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2126"
                           xFract="0.49912322"
                           y3="4.16568"
                           yFract="0.49356398"
                           z3="6.40535"
                           zFract="0.28826958"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.20549"
                           xFract="0.49828081"
                           y3="2.17658"
                           yFract="0.25788863"
                           z3="8.63321"
                           zFract="0.3885333"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.2769"
                           xFract="0.74370853"
                           y3="2.11631"
                           yFract="0.25074763"
                           z3="6.43494"
                           zFract="0.28960126"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.21524"
                           xFract="0.49943602"
                           y3="2.11369"
                           yFract="0.2504372"
                           z3="4.20956"
                           zFract="0.18944914"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="8.42279"
                           xFract="0.9979609"
                           y3="2.11467"
                           yFract="0.25055332"
                           z3="4.24746"
                           zFract="0.19115482"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.28442"
                           xFract="0.74459953"
                           y3="0.0227"
                           yFract="0.00268957"
                           z3="4.22957"
                           zFract="0.19034968"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.23047"
                           xFract="0.2642737"
                           y3="0.03013"
                           yFract="0.00356991"
                           z3="8.44147"
                           zFract="0.37990414"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12802"
                           xFract="0.25213507"
                           y3="6.28489"
                           yFract="0.74465521"
                           z3="6.43467"
                           zFract="0.28958911"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="8.43294"
                           xFract="0.99916351"
                           y3="6.32797"
                           yFract="0.74975948"
                           z3="4.23395"
                           zFract="0.1905468"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.14121"
                           xFract="0.25369787"
                           y3="4.21967"
                           yFract="0.4999609"
                           z3="4.25016"
                           zFract="0.19127633"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.03415"
                           xFract="0.00404621"
                           y3="4.19041"
                           yFract="0.49649408"
                           z3="6.43103"
                           zFract="0.28942529"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.31525"
                           xFract="0.74825237"
                           y3="6.33244"
                           yFract="0.7502891"
                           z3="6.40594"
                           zFract="0.28829613"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.01081043"
                           y3="1.99306"
                           yFract="0.23614455"
                           z3="6.40434"
                           zFract="0.28822412"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.23748104"
                           y3="0.00088"
                           yFract="0.00010427"
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                           zFract="0.28362466"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00472038"
                           y3="0.0169"
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                           zFract="0.18457966"/>
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                           xFract="0.98040758"
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                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
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                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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>
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                           id="a1"
                           x3="0.03933"
                           xFract="0.00465995"
                           y3="0.14653"
                           yFract="0.01736137"
                           z3="10.04937"
                           zFract="0.45226688"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="8.40986"
                           xFract="0.99642891"
                           y3="2.17672"
                           yFract="0.25790521"
                           z3="8.46011"
                           zFract="0.38074302"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.04268"
                           xFract="0.00505687"
                           y3="0.03903"
                           yFract="0.00462441"
                           z3="6.30424"
                           zFract="0.28371917"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.13422"
                           xFract="0.25286967"
                           y3="8.42613"
                           yFract="0.99835664"
                           z3="4.24326"
                           zFract="0.1909658"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22588"
                           xFract="0.50069668"
                           y3="0.01673"
                           yFract="0.00198223"
                           z3="6.35652"
                           zFract="0.28607201"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.05083"
                           xFract="0.00602251"
                           y3="6.29555"
                           yFract="0.74591825"
                           z3="8.5045"
                           zFract="0.38274077"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1536"
                           xFract="0.25516588"
                           y3="2.10303"
                           yFract="0.24917417"
                           z3="6.36821"
                           zFract="0.28659811"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.30292"
                           xFract="0.74679147"
                           y3="0.0793"
                           yFract="0.00939573"
                           z3="8.43706"
                           zFract="0.37970567"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.33416"
                           xFract="0.75049289"
                           y3="4.19071"
                           yFract="0.49652962"
                           z3="8.46541"
                           zFract="0.38098155"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.21213"
                           xFract="0.49906754"
                           y3="6.34025"
                           yFract="0.75121445"
                           z3="4.26159"
                           zFract="0.19179073"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.31719"
                           xFract="0.74848223"
                           y3="4.21164"
                           yFract="0.49900948"
                           z3="4.2527"
                           zFract="0.19139064"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.19432"
                           xFract="0.49695735"
                           y3="6.33573"
                           yFract="0.75067891"
                           z3="8.44247"
                           zFract="0.37994914"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.18034"
                           xFract="0.25833412"
                           y3="4.09655"
                           yFract="0.48537322"
                           z3="8.71034"
                           zFract="0.3920045"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2119"
                           xFract="0.49904028"
                           y3="4.1659"
                           yFract="0.49359005"
                           z3="6.41201"
                           zFract="0.28856931"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.20823"
                           xFract="0.49860545"
                           y3="2.16992"
                           yFract="0.25709953"
                           z3="8.63097"
                           zFract="0.38843249"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.27548"
                           xFract="0.74354028"
                           y3="2.1137"
                           yFract="0.25043839"
                           z3="6.43219"
                           zFract="0.2894775"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.21604"
                           xFract="0.49953081"
                           y3="2.1114"
                           yFract="0.25016588"
                           z3="4.20948"
                           zFract="0.18944554"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="8.42208"
                           xFract="0.99787678"
                           y3="2.11369"
                           yFract="0.2504372"
                           z3="4.2552"
                           zFract="0.19150315"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.28953"
                           xFract="0.74520498"
                           y3="0.02392"
                           yFract="0.00283412"
                           z3="4.23816"
                           zFract="0.19073627"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.22968"
                           xFract="0.26418009"
                           y3="0.02601"
                           yFract="0.00308175"
                           z3="8.44135"
                           zFract="0.37989874"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12375"
                           xFract="0.25162915"
                           y3="6.28617"
                           yFract="0.74480687"
                           z3="6.43404"
                           zFract="0.28956076"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="8.43496"
                           xFract="0.99940284"
                           y3="6.3319"
                           yFract="0.75022512"
                           z3="4.24266"
                           zFract="0.19093879"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.13648"
                           xFract="0.25313744"
                           y3="4.22088"
                           yFract="0.50010427"
                           z3="4.24957"
                           zFract="0.19124977"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.03625"
                           xFract="0.00429502"
                           y3="4.19325"
                           yFract="0.49683057"
                           z3="6.43104"
                           zFract="0.28942574"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3159"
                           xFract="0.74832938"
                           y3="6.33403"
                           yFract="0.75047749"
                           z3="6.39849"
                           zFract="0.28796085"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.09182"
                           xFract="0.01087915"
                           y3="1.99368"
                           yFract="0.23621801"
                           z3="6.40678"
                           zFract="0.28833393"/>
                     <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="1.99695"
                           xFract="0.23660545"
                           y3="-0.00096"
                           yFract="-0.00011374"
                           z3="6.30349"
                           zFract="0.28368542"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.03596"
                           xFract="0.00426066"
                           y3="0.01315"
                           yFract="0.00155806"
                           z3="4.08166"
                           zFract="0.18369307"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.27065"
                           xFract="0.97993483"
                           y3="-0.10301"
                           yFract="-0.01220498"
                           z3="9.11876"
                           zFract="0.41038524"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.11617"
                           xFract="0.25073104"
                           y3="2.08789"
                           yFract="0.24738033"
                           z3="4.2442"
                           zFract="0.1910081"/>
                     <atom elementType="O"
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                           x3="2.02148"
                           xFract="0.23951185"
                           y3="1.9903"
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                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a67" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a34 a54" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a80" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.26">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="0.0360"
                           xFract="0.0042654"
                           y3="0.14254"
                           yFract="0.01688863"
                           z3="10.07391"
                           zFract="0.45337129"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="8.41445"
                           xFract="0.99697275"
                           y3="2.17299"
                           yFract="0.25746327"
                           z3="8.46468"
                           zFract="0.38094869"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.04455"
                           xFract="0.00527844"
                           y3="0.0388"
                           yFract="0.00459716"
                           z3="6.31338"
                           zFract="0.28413051"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.13411"
                           xFract="0.25285664"
                           y3="8.42573"
                           yFract="0.99830924"
                           z3="4.24683"
                           zFract="0.19112646"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2248"
                           xFract="0.50056872"
                           y3="0.01799"
                           yFract="0.00213152"
                           z3="6.35594"
                           zFract="0.2860459"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.05089"
                           xFract="0.00602962"
                           y3="6.29391"
                           yFract="0.74572393"
                           z3="8.5131"
                           zFract="0.38312781"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.15373"
                           xFract="0.25518128"
                           y3="2.10052"
                           yFract="0.24887678"
                           z3="6.36474"
                           zFract="0.28644194"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.30276"
                           xFract="0.74677251"
                           y3="0.07904"
                           yFract="0.00936493"
                           z3="8.44571"
                           zFract="0.38009496"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.33063"
                           xFract="0.75007464"
                           y3="4.19052"
                           yFract="0.49650711"
                           z3="8.46052"
                           zFract="0.38076148"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.21031"
                           xFract="0.4988519"
                           y3="6.34066"
                           yFract="0.75126303"
                           z3="4.26038"
                           zFract="0.19173627"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.31914"
                           xFract="0.74871327"
                           y3="4.20991"
                           yFract="0.4988045"
                           z3="4.25204"
                           zFract="0.19136094"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.19585"
                           xFract="0.49713863"
                           y3="6.33631"
                           yFract="0.75074763"
                           z3="8.43695"
                           zFract="0.37970072"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.17832"
                           xFract="0.25809479"
                           y3="4.09105"
                           yFract="0.48472156"
                           z3="8.70813"
                           zFract="0.39190504"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.21128"
                           xFract="0.49896682"
                           y3="4.16551"
                           yFract="0.49354384"
                           z3="6.41666"
                           zFract="0.28877858"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.21008"
                           xFract="0.49882464"
                           y3="2.16655"
                           yFract="0.25670024"
                           z3="8.62807"
                           zFract="0.38830198"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.27529"
                           xFract="0.74351777"
                           y3="2.11111"
                           yFract="0.25013152"
                           z3="6.43048"
                           zFract="0.28940054"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2162"
                           xFract="0.49954976"
                           y3="2.11071"
                           yFract="0.25008412"
                           z3="4.2079"
                           zFract="0.18937444"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="8.42178"
                           xFract="0.99784123"
                           y3="2.11268"
                           yFract="0.25031754"
                           z3="4.26102"
                           zFract="0.19176508"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.29376"
                           xFract="0.74570616"
                           y3="0.0247"
                           yFract="0.00292654"
                           z3="4.24601"
                           zFract="0.19108956"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.22702"
                           xFract="0.26386493"
                           y3="0.02356"
                           yFract="0.00279147"
                           z3="8.44314"
                           zFract="0.3799793"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1205"
                           xFract="0.25124408"
                           y3="6.2878"
                           yFract="0.7450"
                           z3="6.43369"
                           zFract="0.289545"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="8.43636"
                           xFract="0.99956872"
                           y3="6.33511"
                           yFract="0.75060545"
                           z3="4.24996"
                           zFract="0.19126733"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.13399"
                           xFract="0.25284242"
                           y3="4.22162"
                           yFract="0.50019194"
                           z3="4.24759"
                           zFract="0.19116067"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.03802"
                           xFract="0.00450474"
                           y3="4.19424"
                           yFract="0.49694787"
                           z3="6.42877"
                           zFract="0.28932358"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.31763"
                           xFract="0.74853436"
                           y3="6.33651"
                           yFract="0.75077133"
                           z3="6.39654"
                           zFract="0.28787309"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.09285"
                           xFract="0.01100118"
                           y3="1.99347"
                           yFract="0.23619313"
                           z3="6.40946"
                           zFract="0.28845455"/>
                     <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="1.98888"
                           xFract="0.23564929"
                           y3="-0.00213"
                           yFract="-0.00025237"
                           z3="6.3027"
                           zFract="0.28364986"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
                           x3="0.03228"
                           xFract="0.00382464"
                           y3="0.01063"
                           yFract="0.00125948"
                           z3="4.06936"
                           zFract="0.18313951"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.27022"
                           xFract="0.97988389"
                           y3="-0.10038"
                           yFract="-0.01189336"
                           z3="9.16152"
                           zFract="0.41230963"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25082464"
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                           yFract="0.2473673"
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                           xFract="0.23874882"
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                           yFract="0.23560071"
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           xFract="0.49481754"
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                           yFract="0.22654621"
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                           zFract="0.27966022"/>
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                           xFract="0.7500"
                           y3="0.0000"
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                     <bond atomRefs2="a40 a49" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.27">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="0.03473"
                           xFract="0.00411493"
                           y3="0.14079"
                           yFract="0.01668128"
                           z3="10.08997"
                           zFract="0.45409406"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="8.41745"
                           xFract="0.9973282"
                           y3="2.17108"
                           yFract="0.25723697"
                           z3="8.46623"
                           zFract="0.38101845"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.04533"
                           xFract="0.00537085"
                           y3="0.04001"
                           yFract="0.00474052"
                           z3="6.31869"
                           zFract="0.28436949"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.13442"
                           xFract="0.25289336"
                           y3="8.42576"
                           yFract="0.9983128"
                           z3="4.24857"
                           zFract="0.19120477"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22348"
                           xFract="0.50041232"
                           y3="0.01746"
                           yFract="0.00206872"
                           z3="6.35851"
                           zFract="0.28616157"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.05007"
                           xFract="0.00593246"
                           y3="6.29484"
                           yFract="0.74583412"
                           z3="8.51857"
                           zFract="0.38337399"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.15386"
                           xFract="0.25519668"
                           y3="2.09903"
                           yFract="0.24870024"
                           z3="6.36421"
                           zFract="0.28641809"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.30445"
                           xFract="0.74697275"
                           y3="0.07745"
                           yFract="0.00917654"
                           z3="8.45093"
                           zFract="0.38032988"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32841"
                           xFract="0.74981161"
                           y3="4.1906"
                           yFract="0.49651659"
                           z3="8.45857"
                           zFract="0.38067372"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.20979"
                           xFract="0.49879028"
                           y3="6.34027"
                           yFract="0.75121682"
                           z3="4.2595"
                           zFract="0.19169667"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.31914"
                           xFract="0.74871327"
                           y3="4.20959"
                           yFract="0.49876659"
                           z3="4.25183"
                           zFract="0.19135149"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.19703"
                           xFract="0.49727844"
                           y3="6.33471"
                           yFract="0.75055806"
                           z3="8.43527"
                           zFract="0.37962511"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.17774"
                           xFract="0.25802607"
                           y3="4.08887"
                           yFract="0.48446327"
                           z3="8.70704"
                           zFract="0.39185599"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.21087"
                           xFract="0.49891825"
                           y3="4.16509"
                           yFract="0.49349408"
                           z3="6.41831"
                           zFract="0.28885284"/>
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                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a26"
                           x3="4.21086"
                           xFract="0.49891706"
                           y3="2.1656"
                           yFract="0.25658768"
                           z3="8.62605"
                           zFract="0.38821107"/>
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                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.2756"
                           xFract="0.7435545"
                           y3="2.10962"
                           yFract="0.24995498"
                           z3="6.43015"
                           zFract="0.28938569"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2160"
                           xFract="0.49952607"
                           y3="2.11095"
                           yFract="0.25011256"
                           z3="4.20651"
                           zFract="0.18931188"/>
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                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a33"
                           x3="8.42184"
                           xFract="0.99784834"
                           y3="2.11184"
                           yFract="0.25021801"
                           z3="4.26363"
                           zFract="0.19188254"/>
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                           x3="6.29579"
                           xFract="0.74594668"
                           y3="0.02478"
                           yFract="0.00293602"
                           z3="4.25028"
                           zFract="0.19128173"/>
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                           x3="2.22429"
                           xFract="0.26354147"
                           y3="0.0235"
                           yFract="0.00278436"
                           z3="8.44511"
                           zFract="0.38006796"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1193"
                           xFract="0.2511019"
                           y3="6.28878"
                           yFract="0.74511611"
                           z3="6.43374"
                           zFract="0.28954725"/>
                     <atom elementType="Zn"
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                           x3="8.43684"
                           xFract="0.99962559"
                           y3="6.33688"
                           yFract="0.75081517"
                           z3="4.2535"
                           zFract="0.19142664"/>
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                           x3="2.1336"
                           xFract="0.25279621"
                           y3="4.22189"
                           yFract="0.50022393"
                           z3="4.24607"
                           zFract="0.19109226"/>
                     <atom elementType="Zn"
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                           xFract="0.00460427"
                           y3="4.19408"
                           yFract="0.49692891"
                           z3="6.42735"
                           zFract="0.28925968"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.31891"
                           xFract="0.74868602"
                           y3="6.3384"
                           yFract="0.75099526"
                           z3="6.39763"
                           zFract="0.28792214"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.09372"
                           xFract="0.01110427"
                           y3="1.99245"
                           yFract="0.23607227"
                           z3="6.41111"
                           zFract="0.2885288"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="1.98337"
                           xFract="0.23499645"
                           y3="-0.0024"
                           yFract="-0.00028436"
                           z3="6.30132"
                           zFract="0.28358776"/>
                     <atom elementType="O"
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                           x3="0.0000"
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                     <bond atomRefs2="a25 a54" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a58" order="S"/>
                     <bond atomRefs2="a26 a78" order="S"/>
                     <bond atomRefs2="a27 a79" order="S"/>
                     <bond atomRefs2="a27 a74" order="S"/>
                     <bond atomRefs2="a27 a72" order="S"/>
                     <bond atomRefs2="a28 a62" order="S"/>
                     <bond atomRefs2="a28 a66" order="S"/>
                     <bond atomRefs2="a28 a69" order="S"/>
                     <bond atomRefs2="a29 a55" order="S"/>
                     <bond atomRefs2="a29 a75" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a31 a53" order="S"/>
                     <bond atomRefs2="a31 a50" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a67" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a34 a54" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a80" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.29">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="0.02742"
                           xFract="0.00324882"
                           y3="0.13162"
                           yFract="0.01559479"
                           z3="10.14378"
                           zFract="0.45651575"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="8.42661"
                           xFract="0.99841351"
                           y3="2.1650"
                           yFract="0.25651659"
                           z3="8.47136"
                           zFract="0.38124932"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.04809"
                           xFract="0.00569787"
                           y3="0.04565"
                           yFract="0.00540877"
                           z3="6.34019"
                           zFract="0.28533708"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.13564"
                           xFract="0.25303791"
                           y3="8.42618"
                           yFract="0.99836256"
                           z3="4.25384"
                           zFract="0.19144194"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21863"
                           xFract="0.49983768"
                           y3="0.01568"
                           yFract="0.00185782"
                           z3="6.36752"
                           zFract="0.28656706"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.04708"
                           xFract="0.0055782"
                           y3="6.30005"
                           yFract="0.74645142"
                           z3="8.53865"
                           zFract="0.38427768"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.15483"
                           xFract="0.25531161"
                           y3="2.09402"
                           yFract="0.24810664"
                           z3="6.36381"
                           zFract="0.28640009"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.31221"
                           xFract="0.74789218"
                           y3="0.07153"
                           yFract="0.00847512"
                           z3="8.46986"
                           zFract="0.38118182"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32171"
                           xFract="0.74901777"
                           y3="4.19064"
                           yFract="0.49652133"
                           z3="8.45241"
                           zFract="0.38039649"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.20914"
                           xFract="0.49871327"
                           y3="6.33937"
                           yFract="0.75111019"
                           z3="4.2567"
                           zFract="0.19157066"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.31794"
                           xFract="0.74857109"
                           y3="4.2098"
                           yFract="0.49879147"
                           z3="4.25198"
                           zFract="0.19135824"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.20078"
                           xFract="0.49772275"
                           y3="6.32743"
                           yFract="0.7496955"
                           z3="8.4305"
                           zFract="0.37941044"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.17601"
                           xFract="0.25782109"
                           y3="4.0822"
                           yFract="0.48367299"
                           z3="8.7032"
                           zFract="0.39168317"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.20937"
                           xFract="0.49874052"
                           y3="4.1634"
                           yFract="0.49329384"
                           z3="6.42207"
                           zFract="0.28902205"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.21413"
                           xFract="0.4993045"
                           y3="2.16258"
                           yFract="0.25622986"
                           z3="8.61781"
                           zFract="0.38784023"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.27665"
                           xFract="0.74367891"
                           y3="2.10467"
                           yFract="0.24936848"
                           z3="6.43062"
                           zFract="0.28940684"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.21487"
                           xFract="0.49939218"
                           y3="2.11185"
                           yFract="0.25021919"
                           z3="4.20172"
                           zFract="0.18909631"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="8.42245"
                           xFract="0.99792062"
                           y3="2.10806"
                           yFract="0.24977014"
                           z3="4.27195"
                           zFract="0.19225698"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.30213"
                           xFract="0.74669787"
                           y3="0.0241"
                           yFract="0.00285545"
                           z3="4.26545"
                           zFract="0.19196445"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.21299"
                           xFract="0.26220261"
                           y3="0.02558"
                           yFract="0.00303081"
                           z3="8.4536"
                           zFract="0.38045005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11649"
                           xFract="0.25076896"
                           y3="6.29207"
                           yFract="0.74550592"
                           z3="6.43447"
                           zFract="0.28958011"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="8.43796"
                           xFract="0.99975829"
                           y3="6.34356"
                           yFract="0.75160664"
                           z3="4.26538"
                           zFract="0.1919613"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.13339"
                           xFract="0.25277133"
                           y3="4.2227"
                           yFract="0.50031991"
                           z3="4.24081"
                           zFract="0.19085554"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.04149"
                           xFract="0.00491588"
                           y3="4.19267"
                           yFract="0.49676185"
                           z3="6.42449"
                           zFract="0.28913096"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.32347"
                           xFract="0.7492263"
                           y3="6.34608"
                           yFract="0.75190521"
                           z3="6.40368"
                           zFract="0.28819442"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.09756"
                           xFract="0.01155924"
                           y3="1.98647"
                           yFract="0.23536374"
                           z3="6.41756"
                           zFract="0.28881908"/>
                     <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="1.9613"
                           xFract="0.23238152"
                           y3="-0.00232"
                           yFract="-0.00027488"
                           z3="6.29647"
                           zFract="0.28336949"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.0247"
                           xFract="0.00292654"
                           y3="0.00874"
                           yFract="0.00103555"
                           z3="4.04577"
                           zFract="0.18207786"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.26052"
                           xFract="0.9787346"
                           y3="-0.0952"
                           yFract="-0.01127962"
                           z3="9.2210"
                           zFract="0.4149865"/>
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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="0.2505237"
                           y3="2.08341"
                           yFract="0.24684953"
                           z3="4.24538"
                           zFract="0.19106121"/>
                     <atom elementType="O"
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                           xFract="0.23750592"
                           y3="1.99068"
                           yFract="0.23586256"
                           z3="8.49128"
                           zFract="0.38214581"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49443365"
                           y3="1.91111"
                           yFract="0.22643483"
                           z3="6.2122"
                           zFract="0.27957696"/>
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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="0.77727725"
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                           yFract="0.00971919"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.98844076"
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                           yFract="0.00922156"
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                           xFract="0.7500"
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                           yFract="0.2500"
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                           xFract="0.74888507"
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                           yFract="0.25172393"
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                           xFract="0.76160664"
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                           yFract="0.25467891"
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           xFract="0.00290284"
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                           yFract="0.77158057"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           x3="2.1254"
                           xFract="0.25182464"
                           y3="4.20375"
                           yFract="0.49807464"
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                           zFract="0.28389334"/>
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                           xFract="0.0000"
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                           yFract="0.5000"
                           z3="0.0000"
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                           xFract="0.99684953"
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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.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>
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                  <atomArray>
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                           x3="0.02251"
                           xFract="0.00266706"
                           y3="0.12612"
                           yFract="0.01494313"
                           z3="10.15164"
                           zFract="0.45686949"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="8.4268"
                           xFract="0.99843602"
                           y3="2.16452"
                           yFract="0.25645972"
                           z3="8.47201"
                           zFract="0.38127858"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.04868"
                           xFract="0.00576777"
                           y3="0.04842"
                           yFract="0.00573697"
                           z3="6.34792"
                           zFract="0.28568497"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.13605"
                           xFract="0.25308649"
                           y3="8.42667"
                           yFract="0.99842062"
                           z3="4.25389"
                           zFract="0.19144419"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21738"
                           xFract="0.49968957"
                           y3="0.01538"
                           yFract="0.00182227"
                           z3="6.36935"
                           zFract="0.28664941"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.04634"
                           xFract="0.00549052"
                           y3="6.3034"
                           yFract="0.74684834"
                           z3="8.54376"
                           zFract="0.38450765"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.15564"
                           xFract="0.25540758"
                           y3="2.09328"
                           yFract="0.24801896"
                           z3="6.36547"
                           zFract="0.2864748"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.31593"
                           xFract="0.74833294"
                           y3="0.06995"
                           yFract="0.00828791"
                           z3="8.47443"
                           zFract="0.38138749"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32166"
                           xFract="0.74901185"
                           y3="4.19036"
                           yFract="0.49648815"
                           z3="8.45197"
                           zFract="0.38037669"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.21045"
                           xFract="0.49886848"
                           y3="6.33974"
                           yFract="0.75115403"
                           z3="4.25648"
                           zFract="0.19156076"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.31627"
                           xFract="0.74837322"
                           y3="4.21141"
                           yFract="0.49898223"
                           z3="4.25308"
                           zFract="0.19140774"/>
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                           x3="4.20109"
                           xFract="0.49775948"
                           y3="6.32397"
                           yFract="0.74928555"
                           z3="8.43087"
                           zFract="0.37942709"/>
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                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.17602"
                           xFract="0.25782227"
                           y3="4.08203"
                           yFract="0.48365284"
                           z3="8.70238"
                           zFract="0.39164626"/>
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                           id="a24"
                           x3="4.20898"
                           xFract="0.49869431"
                           y3="4.16279"
                           yFract="0.49322156"
                           z3="6.42043"
                           zFract="0.28894824"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a26"
                           x3="4.2154"
                           xFract="0.49945498"
                           y3="2.1623"
                           yFract="0.25619668"
                           z3="8.61478"
                           zFract="0.38770387"/>
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                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a29"
                           x3="6.27683"
                           xFract="0.74370024"
                           y3="2.1040"
                           yFract="0.2492891"
                           z3="6.43266"
                           zFract="0.28949865"/>
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                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a31"
                           x3="4.21411"
                           xFract="0.49930213"
                           y3="2.11213"
                           yFract="0.25025237"
                           z3="4.20085"
                           zFract="0.18905716"/>
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                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           x3="8.42307"
                           xFract="0.99799408"
                           y3="2.10632"
                           yFract="0.24956398"
                           z3="4.27266"
                           zFract="0.19228893"/>
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                           x3="6.30247"
                           xFract="0.74673815"
                           y3="0.02282"
                           yFract="0.00270379"
                           z3="4.26878"
                           zFract="0.19211431"/>
                     <atom elementType="Zn"
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                           xFract="0.26169076"
                           y3="0.02874"
                           yFract="0.00340521"
                           z3="8.45716"
                           zFract="0.38061026"/>
                     <atom elementType="Zn"
                           id="a36"
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                           xFract="0.2508981"
                           y3="6.29258"
                           yFract="0.74556635"
                           z3="6.4353"
                           zFract="0.28961746"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="8.43749"
                           xFract="0.99970261"
                           y3="6.34548"
                           yFract="0.75183412"
                           z3="4.26712"
                           zFract="0.1920396"/>
                     <atom elementType="Zn"
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                           xFract="0.25293128"
                           y3="4.2227"
                           yFract="0.50031991"
                           z3="4.23984"
                           zFract="0.19081188"/>
                     <atom elementType="Zn"
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                           x3="0.04167"
                           xFract="0.0049372"
                           y3="4.19138"
                           yFract="0.496609"
                           z3="6.42647"
                           zFract="0.28922007"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.32447"
                           xFract="0.74934479"
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                     <bond atomRefs2="a20 a75" order="S"/>
                     <bond atomRefs2="a20 a67" order="S"/>
                     <bond atomRefs2="a20 a60" order="S"/>
                     <bond atomRefs2="a21 a71" order="S"/>
                     <bond atomRefs2="a21 a73" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a41" order="S"/>
                     <bond atomRefs2="a21 a81" order="S"/>
                     <bond atomRefs2="a21 a78" order="S"/>
                     <bond atomRefs2="a22 a72" order="S"/>
                     <bond atomRefs2="a22 a76" order="S"/>
                     <bond atomRefs2="a22 a79" order="S"/>
                     <bond atomRefs2="a22 a69" order="S"/>
                     <bond atomRefs2="a23 a51" order="S"/>
                     <bond atomRefs2="a23 a68" order="S"/>
                     <bond atomRefs2="a23 a78" order="S"/>
                     <bond atomRefs2="a24 a77" order="S"/>
                     <bond atomRefs2="a24 a78" order="S"/>
                     <bond atomRefs2="a24 a75" order="S"/>
                     <bond atomRefs2="a24 a65" order="S"/>
                     <bond atomRefs2="a25 a56" order="S"/>
                     <bond atomRefs2="a25 a52" order="S"/>
                     <bond atomRefs2="a25 a54" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a58" order="S"/>
                     <bond atomRefs2="a26 a78" order="S"/>
                     <bond atomRefs2="a27 a79" order="S"/>
                     <bond atomRefs2="a27 a74" order="S"/>
                     <bond atomRefs2="a27 a72" order="S"/>
                     <bond atomRefs2="a28 a62" order="S"/>
                     <bond atomRefs2="a28 a66" order="S"/>
                     <bond atomRefs2="a28 a69" order="S"/>
                     <bond atomRefs2="a29 a55" order="S"/>
                     <bond atomRefs2="a29 a75" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a31 a53" order="S"/>
                     <bond atomRefs2="a31 a50" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a67" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a34 a54" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a41 a80" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a73" 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.32">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="0.01604"
                           xFract="0.00190047"
                           y3="0.1193"
                           yFract="0.01413507"
                           z3="10.17592"
                           zFract="0.4579622"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="8.4257"
                           xFract="0.99830569"
                           y3="2.1647"
                           yFract="0.25648104"
                           z3="8.47289"
                           zFract="0.38131818"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.04979"
                           xFract="0.00589929"
                           y3="0.0515"
                           yFract="0.0061019"
                           z3="6.36132"
                           zFract="0.28628803"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.13622"
                           xFract="0.25310664"
                           y3="8.42755"
                           yFract="0.99852488"
                           z3="4.25329"
                           zFract="0.19141719"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21585"
                           xFract="0.49950829"
                           y3="0.01504"
                           yFract="0.00178199"
                           z3="6.37137"
                           zFract="0.28674032"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.04572"
                           xFract="0.00541706"
                           y3="6.30908"
                           yFract="0.74752133"
                           z3="8.55043"
                           zFract="0.38480783"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.15718"
                           xFract="0.25559005"
                           y3="2.09294"
                           yFract="0.24797867"
                           z3="6.36883"
                           zFract="0.28662601"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.32203"
                           xFract="0.74905569"
                           y3="0.06788"
                           yFract="0.00804265"
                           z3="8.48084"
                           zFract="0.38167597"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3229"
                           xFract="0.74915877"
                           y3="4.18957"
                           yFract="0.49639455"
                           z3="8.45226"
                           zFract="0.38038974"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.21318"
                           xFract="0.49919194"
                           y3="6.3410"
                           yFract="0.75130332"
                           z3="4.25682"
                           zFract="0.19157606"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.31373"
                           xFract="0.74807227"
                           y3="4.21454"
                           yFract="0.49935308"
                           z3="4.25568"
                           zFract="0.19152475"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.20056"
                           xFract="0.49769668"
                           y3="6.31867"
                           yFract="0.74865758"
                           z3="8.43273"
                           zFract="0.3795108"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.17631"
                           xFract="0.25785664"
                           y3="4.08338"
                           yFract="0.4838128"
                           z3="8.70139"
                           zFract="0.39160171"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.20879"
                           xFract="0.4986718"
                           y3="4.1619"
                           yFract="0.49311611"
                           z3="6.41602"
                           zFract="0.28874977"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.21796"
                           xFract="0.49975829"
                           y3="2.16221"
                           yFract="0.25618602"
                           z3="8.60953"
                           zFract="0.3874676"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.27652"
                           xFract="0.74366351"
                           y3="2.10402"
                           yFract="0.24929147"
                           z3="6.43711"
                           zFract="0.28969892"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.21292"
                           xFract="0.49916114"
                           y3="2.11214"
                           yFract="0.25025355"
                           z3="4.20017"
                           zFract="0.18902655"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="8.42398"
                           xFract="0.9981019"
                           y3="2.1037"
                           yFract="0.24925355"
                           z3="4.2727"
                           zFract="0.19229073"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.30196"
                           xFract="0.74667773"
                           y3="0.02077"
                           yFract="0.0024609"
                           z3="4.27306"
                           zFract="0.19230693"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.2026"
                           xFract="0.26097156"
                           y3="0.03277"
                           yFract="0.0038827"
                           z3="8.46344"
                           zFract="0.38089289"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12044"
                           xFract="0.25123697"
                           y3="6.29322"
                           yFract="0.74564218"
                           z3="6.43708"
                           zFract="0.28969757"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="8.43653"
                           xFract="0.99958886"
                           y3="6.34819"
                           yFract="0.75215521"
                           z3="4.26875"
                           zFract="0.19211296"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.13687"
                           xFract="0.25318365"
                           y3="4.22261"
                           yFract="0.50030924"
                           z3="4.23905"
                           zFract="0.19077633"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.04162"
                           xFract="0.00493128"
                           y3="4.18894"
                           yFract="0.49631991"
                           z3="6.43127"
                           zFract="0.28943609"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.32548"
                           xFract="0.74946445"
                           y3="6.35337"
                           yFract="0.75276896"
                           z3="6.41445"
                           zFract="0.28867912"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.10234"
                           xFract="0.01212559"
                           y3="1.97486"
                           yFract="0.23398815"
                           z3="6.42345"
                           zFract="0.28908416"/>
                     <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="1.94145"
                           xFract="0.23002962"
                           y3="0.00138"
                           yFract="0.00016351"
                           z3="6.29539"
                           zFract="0.28332088"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.02522"
                           xFract="0.00298815"
                           y3="0.01368"
                           yFract="0.00162085"
                           z3="4.03272"
                           zFract="0.18149055"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.25581"
                           xFract="0.97817654"
                           y3="-0.09446"
                           yFract="-0.01119194"
                           z3="9.24035"
                           zFract="0.41585734"/>
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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="0.24978436"
                           y3="2.08003"
                           yFract="0.24644905"
                           z3="4.24761"
                           zFract="0.19116157"/>
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                           xFract="0.23795379"
                           y3="1.99188"
                           yFract="0.23600474"
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                           zFract="0.38223357"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49405569"
                           y3="1.90702"
                           yFract="0.22595024"
                           z3="6.21233"
                           zFract="0.27958281"/>
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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="0.77958057"
                           y3="0.08346"
                           yFract="0.00988863"
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                           zFract="0.28943024"/>
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                           xFract="0.5000"
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                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.49690877"
                           y3="8.34365"
                           yFract="0.98858412"
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                           xFract="0.50968483"
                           y3="0.07965"
                           yFract="0.0094372"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.74948223"
                           y3="2.12907"
                           yFract="0.25225948"
                           z3="4.16564"
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                     <atom elementType="O"
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                           x3="6.4374"
                           xFract="0.76272512"
                           y3="2.14676"
                           yFract="0.25435545"
                           z3="8.62466"
                           zFract="0.38814851"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="0.02558"
                           xFract="0.00303081"
                           y3="6.52054"
                           yFract="0.77257583"
                           z3="6.46393"
                           zFract="0.29090594"/>
                     <atom elementType="O"
                           id="a64"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a65"
                           x3="2.12794"
                           xFract="0.25212559"
                           y3="4.20485"
                           yFract="0.49820498"
                           z3="6.30542"
                           zFract="0.28377228"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="8.41089"
                           xFract="0.99655095"
                           y3="4.21979"
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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.33">
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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="0.00148341"
                           y3="0.11587"
                           yFract="0.01372867"
                           z3="10.18029"
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.99825237"
                           y3="2.16509"
                           yFract="0.25652725"
                           z3="8.47324"
                           zFract="0.38133393"/>
                     <atom elementType="Ni"
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                           x3="0.05026"
                           xFract="0.00595498"
                           y3="0.05132"
                           yFract="0.00608057"
                           z3="6.36576"
                           zFract="0.28648785"/>
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                           x3="2.13588"
                           xFract="0.25306635"
                           y3="8.42779"
                           yFract="0.99855332"
                           z3="4.25316"
                           zFract="0.19141134"/>
                     <atom elementType="Ni"
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                           xFract="0.49948578"
                           y3="0.01492"
                           yFract="0.00176777"
                           z3="6.37188"
                           zFract="0.28676328"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="0.04579"
                           xFract="0.00542536"
                           y3="6.3104"
                           yFract="0.74767773"
                           z3="8.55166"
                           zFract="0.38486319"/>
                     <atom elementType="Mg"
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                           x3="2.15766"
                           xFract="0.25564692"
                           y3="2.09319"
                           yFract="0.24800829"
                           z3="6.36997"
                           zFract="0.28667732"/>
                     <atom elementType="Mg"
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           xFract="0.74920616"
                           y3="0.06743"
                           yFract="0.00798934"
                           z3="8.48238"
                           zFract="0.38174527"/>
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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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                           xFract="0.74924289"
                           y3="4.18927"
                           yFract="0.496359"
                           z3="8.45273"
                           zFract="0.38041089"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.21407"
                           xFract="0.49929739"
                           y3="6.3416"
                           yFract="0.75137441"
                           z3="4.25725"
                           zFract="0.19159541"/>
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                           x3="6.31342"
                           xFract="0.74803555"
                           y3="4.21549"
                           yFract="0.49946564"
                           z3="4.25683"
                           zFract="0.19157651"/>
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                           x3="4.19998"
                           xFract="0.49762796"
                           y3="6.31746"
                           yFract="0.74851422"
                           z3="8.43382"
                           zFract="0.37955986"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25787796"
                           y3="4.08446"
                           yFract="0.48394076"
                           z3="8.70123"
                           zFract="0.39159451"/>
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                           y3="4.16171"
                           yFract="0.4930936"
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                           yFract="0.0000"
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                           y3="2.16231"
                           yFract="0.25619787"
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.27607"
                           xFract="0.74361019"
                           y3="2.10456"
                           yFract="0.24935545"
                           z3="6.43884"
                           zFract="0.28977678"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49913152"
                           y3="2.11184"
                           yFract="0.25021801"
                           z3="4.20032"
                           zFract="0.1890333"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.99811611"
                           y3="2.10318"
                           yFract="0.24919194"
                           z3="4.2725"
                           zFract="0.19228173"/>
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                           y3="0.02049"
                           yFract="0.00242773"
                           z3="4.27408"
                           zFract="0.19235284"/>
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                           xFract="0.26084953"
                           y3="0.03275"
                           yFract="0.00388033"
                           z3="8.46557"
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                           xFract="0.25136967"
                           y3="6.29348"
                           yFract="0.74567299"
                           z3="6.43778"
                           zFract="0.28972907"/>
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                           x3="8.43632"
                           xFract="0.99956398"
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                     <bond atomRefs2="a17 a78" order="S"/>
                     <bond atomRefs2="a17 a61" order="S"/>
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                     <bond atomRefs2="a18 a59" order="S"/>
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                     <bond atomRefs2="a18 a20" order="S"/>
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                     <bond atomRefs2="a19 a57" order="S"/>
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                     <bond atomRefs2="a21 a71" order="S"/>
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                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a81" order="S"/>
                     <bond atomRefs2="a21 a78" order="S"/>
                     <bond atomRefs2="a21 a41" order="S"/>
                     <bond atomRefs2="a22 a72" order="S"/>
                     <bond atomRefs2="a22 a79" order="S"/>
                     <bond atomRefs2="a22 a76" order="S"/>
                     <bond atomRefs2="a22 a69" order="S"/>
                     <bond atomRefs2="a23 a51" order="S"/>
                     <bond atomRefs2="a23 a68" order="S"/>
                     <bond atomRefs2="a23 a78" order="S"/>
                     <bond atomRefs2="a24 a78" order="S"/>
                     <bond atomRefs2="a24 a77" order="S"/>
                     <bond atomRefs2="a24 a75" order="S"/>
                     <bond atomRefs2="a24 a65" order="S"/>
                     <bond atomRefs2="a25 a56" order="S"/>
                     <bond atomRefs2="a25 a52" order="S"/>
                     <bond atomRefs2="a25 a54" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a58" order="S"/>
                     <bond atomRefs2="a26 a78" order="S"/>
                     <bond atomRefs2="a27 a72" order="S"/>
                     <bond atomRefs2="a27 a79" order="S"/>
                     <bond atomRefs2="a27 a74" order="S"/>
                     <bond atomRefs2="a28 a62" order="S"/>
                     <bond atomRefs2="a28 a66" order="S"/>
                     <bond atomRefs2="a28 a69" order="S"/>
                     <bond atomRefs2="a29 a55" order="S"/>
                     <bond atomRefs2="a29 a75" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a31 a53" order="S"/>
                     <bond atomRefs2="a31 a50" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a67" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a34 a54" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a41 a80" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.35">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="-0.00111"
                           xFract="-0.00013152"
                           y3="0.10293"
                           yFract="0.0121955"
                           z3="10.19634"
                           zFract="0.45888119"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="8.42501"
                           xFract="0.99822393"
                           y3="2.16675"
                           yFract="0.25672393"
                           z3="8.47489"
                           zFract="0.38140819"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.05212"
                           xFract="0.00617536"
                           y3="0.04914"
                           yFract="0.00582227"
                           z3="6.38114"
                           zFract="0.28718002"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.13381"
                           xFract="0.25282109"
                           y3="8.42853"
                           yFract="0.998641"
                           z3="4.25352"
                           zFract="0.19142754"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21552"
                           xFract="0.49946919"
                           y3="0.01429"
                           yFract="0.00169313"
                           z3="6.3743"
                           zFract="0.28687219"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.04614"
                           xFract="0.00546682"
                           y3="6.31388"
                           yFract="0.74809005"
                           z3="8.55493"
                           zFract="0.38501035"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.15903"
                           xFract="0.25580924"
                           y3="2.09443"
                           yFract="0.24815521"
                           z3="6.37393"
                           zFract="0.28685554"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.32641"
                           xFract="0.74957464"
                           y3="0.06588"
                           yFract="0.00780569"
                           z3="8.48752"
                           zFract="0.3819766"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32604"
                           xFract="0.74953081"
                           y3="4.18846"
                           yFract="0.49626303"
                           z3="8.45504"
                           zFract="0.38051485"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.21678"
                           xFract="0.49961848"
                           y3="6.34363"
                           yFract="0.75161493"
                           z3="4.25909"
                           zFract="0.19167822"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3136"
                           xFract="0.74805687"
                           y3="4.21823"
                           yFract="0.49979028"
                           z3="4.26119"
                           zFract="0.19177273"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.19774"
                           xFract="0.49736256"
                           y3="6.31437"
                           yFract="0.7481481"
                           z3="8.43845"
                           zFract="0.37976823"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.17723"
                           xFract="0.25796564"
                           y3="4.0890"
                           yFract="0.48447867"
                           z3="8.7009"
                           zFract="0.39157966"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.21054"
                           xFract="0.49887915"
                           y3="4.16138"
                           yFract="0.4930545"
                           z3="6.40758"
                           zFract="0.28836994"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2229"
                           xFract="0.5003436"
                           y3="2.1629"
                           yFract="0.25626777"
                           z3="8.60149"
                           zFract="0.38710576"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.27404"
                           xFract="0.74336967"
                           y3="2.10718"
                           yFract="0.24966588"
                           z3="6.44507"
                           zFract="0.29005716"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.21204"
                           xFract="0.49905687"
                           y3="2.11032"
                           yFract="0.25003791"
                           z3="4.20133"
                           zFract="0.18907876"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="8.42407"
                           xFract="0.99811256"
                           y3="2.10207"
                           yFract="0.24906043"
                           z3="4.27211"
                           zFract="0.19226418"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.30011"
                           xFract="0.74645853"
                           y3="0.02072"
                           yFract="0.00245498"
                           z3="4.2774"
                           zFract="0.19250225"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.19974"
                           xFract="0.2606327"
                           y3="0.03093"
                           yFract="0.00366469"
                           z3="8.47321"
                           zFract="0.38133258"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12529"
                           xFract="0.25181161"
                           y3="6.29452"
                           yFract="0.74579621"
                           z3="6.44034"
                           zFract="0.28984428"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="8.43598"
                           xFract="0.9995237"
                           y3="6.3505"
                           yFract="0.75242891"
                           z3="4.26961"
                           zFract="0.19215167"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.13681"
                           xFract="0.25317654"
                           y3="4.2224"
                           yFract="0.50028436"
                           z3="4.23999"
                           zFract="0.19081863"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.04132"
                           xFract="0.00489573"
                           y3="4.1850"
                           yFract="0.49585308"
                           z3="6.43909"
                           zFract="0.28978803"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.32538"
                           xFract="0.74945261"
                           y3="6.35922"
                           yFract="0.75346209"
                           z3="6.42469"
                           zFract="0.28913996"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.10684"
                           xFract="0.01265877"
                           y3="1.96452"
                           yFract="0.23276303"
                           z3="6.43074"
                           zFract="0.28941224"/>
                     <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="1.9300"
                           xFract="0.22867299"
                           y3="0.00338"
                           yFract="0.00040047"
                           z3="6.30064"
                           zFract="0.28355716"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.02737"
                           xFract="0.00324289"
                           y3="0.01726"
                           yFract="0.00204502"
                           z3="4.01806"
                           zFract="0.18083078"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.25708"
                           xFract="0.97832701"
                           y3="-0.0994"
                           yFract="-0.01177725"
                           z3="9.26094"
                           zFract="0.41678398"/>
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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="0.24915284"
                           y3="2.07863"
                           yFract="0.24628318"
                           z3="4.24931"
                           zFract="0.19123807"/>
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                           x3="2.01543"
                           xFract="0.23879502"
                           y3="1.99585"
                           yFract="0.23647512"
                           z3="8.49671"
                           zFract="0.38239019"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.16856"
                           xFract="0.49390521"
                           y3="1.90157"
                           yFract="0.2253045"
                           z3="6.2134"
                           zFract="0.27963096"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.78130687"
                           y3="0.0843"
                           yFract="0.00998815"
                           z3="6.44224"
                           zFract="0.28992979"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.19295"
                           xFract="0.49679502"
                           y3="8.34522"
                           yFract="0.98877014"
                           z3="4.4475"
                           zFract="0.20015752"/>
                     <atom elementType="O"
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                           x3="4.30593"
                           xFract="0.51018128"
                           y3="0.08331"
                           yFract="0.00987085"
                           z3="8.39116"
                           zFract="0.37763996"/>
                     <atom elementType="O"
                           id="a59"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.32902"
                           xFract="0.74988389"
                           y3="2.13332"
                           yFract="0.25276303"
                           z3="4.16902"
                           zFract="0.18762466"/>
                     <atom elementType="O"
                           id="a61"
                           x3="6.44327"
                           xFract="0.76342062"
                           y3="2.14286"
                           yFract="0.25389336"
                           z3="8.62684"
                           zFract="0.38824662"/>
                     <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"
                           id="a63"
                           x3="0.02548"
                           xFract="0.00301896"
                           y3="6.53132"
                           yFract="0.77385308"
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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.36">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="-0.00095024"
                           y3="0.09699"
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                           yFract="0.0000"
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                           xFract="0.0000"
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                           z3="0.0000"
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                           xFract="0.5000"
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                           z3="0.0000"
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                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.99851659"
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                           z3="8.47624"
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                           y3="0.04545"
                           yFract="0.00538507"
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                           xFract="0.25253791"
                           y3="8.42859"
                           yFract="0.9986481"
                           z3="4.2552"
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                           y3="0.01365"
                           yFract="0.0016173"
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                           xFract="0.2500"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00550355"
                           y3="6.31279"
                           yFract="0.7479609"
                           z3="8.55394"
                           zFract="0.3849658"/>
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                           y3="2.09554"
                           yFract="0.24828673"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.74939218"
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                           z3="8.48865"
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                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           y3="4.18874"
                           yFract="0.49629621"
                           z3="8.45703"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.49963033"
                           y3="6.34414"
                           yFract="0.75167536"
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                           xFract="0.74835782"
                           y3="4.21801"
                           yFract="0.49976422"
                           z3="4.2632"
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                           y3="6.31554"
                           yFract="0.74828673"
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                           yFract="0.7500"
                           z3="0.0000"
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                           y3="4.09192"
                           yFract="0.48482464"
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                           yFract="0.25634123"
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                           yFract="0.7500"
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.74319076"
                           y3="2.10944"
                           yFract="0.24993365"
                           z3="6.44746"
                           zFract="0.29016472"/>
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                           xFract="0.0000"
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                           xFract="0.49909005"
                           y3="2.10891"
                           yFract="0.24987085"
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                           zFract="0.18913636"/>
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                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
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                           xFract="0.99800948"
                           y3="2.10305"
                           yFract="0.24917654"
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                     <bond atomRefs2="a35 a45" order="S"/>
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                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a41 a80" order="S"/>
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                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.38">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="-0.0148"
                           xFract="-0.00175355"
                           y3="0.09116"
                           yFract="0.01080095"
                           z3="10.20946"
                           zFract="0.45947165"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="8.42991"
                           xFract="0.9988045"
                           y3="2.16888"
                           yFract="0.2569763"
                           z3="8.47756"
                           zFract="0.38152835"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.05414"
                           xFract="0.00641469"
                           y3="0.04182"
                           yFract="0.00495498"
                           z3="6.39025"
                           zFract="0.28759001"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.12908"
                           xFract="0.25226066"
                           y3="8.42864"
                           yFract="0.99865403"
                           z3="4.25685"
                           zFract="0.19157741"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21733"
                           xFract="0.49968365"
                           y3="0.01303"
                           yFract="0.00154384"
                           z3="6.37822"
                           zFract="0.2870486"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.04675"
                           xFract="0.0055391"
                           y3="6.31172"
                           yFract="0.74783412"
                           z3="8.55298"
                           zFract="0.38492259"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.15881"
                           xFract="0.25578318"
                           y3="2.09662"
                           yFract="0.24841469"
                           z3="6.37635"
                           zFract="0.28696445"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.32336"
                           xFract="0.74921327"
                           y3="0.06503"
                           yFract="0.00770498"
                           z3="8.48975"
                           zFract="0.38207696"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32736"
                           xFract="0.7496872"
                           y3="4.1890"
                           yFract="0.49632701"
                           z3="8.45899"
                           zFract="0.38069262"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.21699"
                           xFract="0.49964336"
                           y3="6.34464"
                           yFract="0.7517346"
                           z3="4.26163"
                           zFract="0.19179253"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.31863"
                           xFract="0.74865284"
                           y3="4.21779"
                           yFract="0.49973815"
                           z3="4.26516"
                           zFract="0.1919514"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.19551"
                           xFract="0.49709834"
                           y3="6.31669"
                           yFract="0.74842299"
                           z3="8.44446"
                           zFract="0.3800387"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.17809"
                           xFract="0.25806754"
                           y3="4.09479"
                           yFract="0.48516469"
                           z3="8.70164"
                           zFract="0.39161296"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2137"
                           xFract="0.49925355"
                           y3="4.16238"
                           yFract="0.49317299"
                           z3="6.40317"
                           zFract="0.28817147"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.22605"
                           xFract="0.50071682"
                           y3="2.16413"
                           yFract="0.25641351"
                           z3="8.59753"
                           zFract="0.38692754"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.27105"
                           xFract="0.7430154"
                           y3="2.11166"
                           yFract="0.25019668"
                           z3="6.4498"
                           zFract="0.29027003"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2126"
                           xFract="0.49912322"
                           y3="2.10752"
                           yFract="0.24970616"
                           z3="4.20385"
                           zFract="0.18919217"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="8.42235"
                           xFract="0.99790877"
                           y3="2.10402"
                           yFract="0.24929147"
                           z3="4.27317"
                           zFract="0.19231188"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.29946"
                           xFract="0.74638152"
                           y3="0.02537"
                           yFract="0.00300592"
                           z3="4.27856"
                           zFract="0.19255446"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.2053"
                           xFract="0.26129147"
                           y3="0.02302"
                           yFract="0.00272749"
                           z3="8.47875"
                           zFract="0.38158191"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12683"
                           xFract="0.25199408"
                           y3="6.29575"
                           yFract="0.74594194"
                           z3="6.44236"
                           zFract="0.28993519"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="8.43729"
                           xFract="0.99967891"
                           y3="6.34983"
                           yFract="0.75234953"
                           z3="4.26966"
                           zFract="0.19215392"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.13214"
                           xFract="0.25262322"
                           y3="4.22234"
                           yFract="0.50027725"
                           z3="4.24222"
                           zFract="0.19091899"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.04114"
                           xFract="0.00487441"
                           y3="4.18247"
                           yFract="0.49555332"
                           z3="6.44138"
                           zFract="0.28989109"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.32375"
                           xFract="0.74925948"
                           y3="6.36084"
                           yFract="0.75365403"
                           z3="6.4297"
                           zFract="0.28936544"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.1084"
                           xFract="0.0128436"
                           y3="1.96193"
                           yFract="0.23245616"
                           z3="6.43639"
                           zFract="0.28966652"/>
                     <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="1.93535"
                           xFract="0.22930687"
                           y3="0.00064"
                           yFract="0.00007583"
                           z3="6.30929"
                           zFract="0.28394644"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.02834"
                           xFract="0.00335782"
                           y3="0.0157"
                           yFract="0.00186019"
                           z3="4.00865"
                           zFract="0.18040729"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="0.97881635"
                           y3="-0.10951"
                           yFract="-0.01297512"
                           z3="9.26979"
                           zFract="0.41718227"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24907701"
                           y3="2.07991"
                           yFract="0.24643483"
                           z3="4.24958"
                           zFract="0.19125023"/>
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                           xFract="0.23932227"
                           y3="2.00077"
                           yFract="0.23705806"
                           z3="8.50029"
                           zFract="0.38255131"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="4.16992"
                           xFract="0.49406635"
                           y3="1.89838"
                           yFract="0.22492654"
                           z3="6.21456"
                           zFract="0.27968317"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.78153555"
                           y3="0.08393"
                           yFract="0.00994431"
                           z3="6.45118"
                           zFract="0.29033213"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="4.1933"
                           xFract="0.49683649"
                           y3="8.34587"
                           yFract="0.98884716"
                           z3="4.45283"
                           zFract="0.20039739"/>
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                           xFract="0.50961493"
                           y3="0.08579"
                           yFract="0.01016469"
                           z3="8.3917"
                           zFract="0.37766427"/>
                     <atom elementType="O"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.32824"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           yFract="0.74775355"
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                           yFract="0.49971919"
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                     <bond atomRefs2="a35 a45" order="S"/>
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                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
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                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
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                     <bond atomRefs2="a41 a80" order="S"/>
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                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.41">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="-0.03239"
                           xFract="-0.00383768"
                           y3="0.07293"
                           yFract="0.008641"
                           z3="10.21636"
                           zFract="0.45978218"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="8.43903"
                           xFract="0.99988507"
                           y3="2.17213"
                           yFract="0.25736137"
                           z3="8.48284"
                           zFract="0.38176598"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.05806"
                           xFract="0.00687915"
                           y3="0.04751"
                           yFract="0.00562915"
                           z3="6.39416"
                           zFract="0.28776598"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.12593"
                           xFract="0.25188744"
                           y3="8.42832"
                           yFract="0.99861611"
                           z3="4.26535"
                           zFract="0.19195995"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2192"
                           xFract="0.49990521"
                           y3="0.01371"
                           yFract="0.00162441"
                           z3="6.38189"
                           zFract="0.28721377"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.04428"
                           xFract="0.00524645"
                           y3="6.30933"
                           yFract="0.74755095"
                           z3="8.5581"
                           zFract="0.38515302"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.15915"
                           xFract="0.25582346"
                           y3="2.09538"
                           yFract="0.24826777"
                           z3="6.37981"
                           zFract="0.28712016"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.32274"
                           xFract="0.74913981"
                           y3="0.06392"
                           yFract="0.00757346"
                           z3="8.49567"
                           zFract="0.38234338"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32815"
                           xFract="0.74978081"
                           y3="4.19324"
                           yFract="0.49682938"
                           z3="8.46696"
                           zFract="0.38105131"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.21518"
                           xFract="0.49942891"
                           y3="6.34382"
                           yFract="0.75163744"
                           z3="4.26376"
                           zFract="0.19188839"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3212"
                           xFract="0.74895735"
                           y3="4.2178"
                           yFract="0.49973934"
                           z3="4.26576"
                           zFract="0.1919784"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.1977"
                           xFract="0.49735782"
                           y3="6.31949"
                           yFract="0.74875474"
                           z3="8.45295"
                           zFract="0.38042079"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.17851"
                           xFract="0.2581173"
                           y3="4.10053"
                           yFract="0.48584479"
                           z3="8.70362"
                           zFract="0.39170207"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.21495"
                           xFract="0.49940166"
                           y3="4.1663"
                           yFract="0.49363744"
                           z3="6.40318"
                           zFract="0.28817192"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.22495"
                           xFract="0.50058649"
                           y3="2.1657"
                           yFract="0.25659953"
                           z3="8.59884"
                           zFract="0.3869865"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.2712"
                           xFract="0.74303318"
                           y3="2.11348"
                           yFract="0.25041232"
                           z3="6.45711"
                           zFract="0.29059901"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.21101"
                           xFract="0.49893483"
                           y3="2.10562"
                           yFract="0.24948104"
                           z3="4.2058"
                           zFract="0.18927993"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="8.42152"
                           xFract="0.99781043"
                           y3="2.10244"
                           yFract="0.24910427"
                           z3="4.2794"
                           zFract="0.19259226"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.30133"
                           xFract="0.74660308"
                           y3="0.02959"
                           yFract="0.00350592"
                           z3="4.28173"
                           zFract="0.19269712"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.2079"
                           xFract="0.26159953"
                           y3="0.03202"
                           yFract="0.00379384"
                           z3="8.48823"
                           zFract="0.38200855"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12466"
                           xFract="0.25173697"
                           y3="6.29335"
                           yFract="0.74565758"
                           z3="6.44657"
                           zFract="0.29012466"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="8.43653"
                           xFract="0.99958886"
                           y3="6.35019"
                           yFract="0.75239218"
                           z3="4.27217"
                           zFract="0.19226688"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.12887"
                           xFract="0.25223578"
                           y3="4.22254"
                           yFract="0.50030095"
                           z3="4.24455"
                           zFract="0.19102385"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.03924"
                           xFract="0.00464929"
                           y3="4.18103"
                           yFract="0.4953827"
                           z3="6.44275"
                           zFract="0.28995275"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.32334"
                           xFract="0.7492109"
                           y3="6.35927"
                           yFract="0.75346801"
                           z3="6.43244"
                           zFract="0.28948875"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.10804"
                           xFract="0.01280095"
                           y3="1.9616"
                           yFract="0.23241706"
                           z3="6.43921"
                           zFract="0.28979343"/>
                     <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="1.94934"
                           xFract="0.23096445"
                           y3="-0.00578"
                           yFract="-0.00068483"
                           z3="6.31891"
                           zFract="0.28437939"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.02723"
                           xFract="0.0032263"
                           y3="0.0116"
                           yFract="0.00137441"
                           z3="4.01532"
                           zFract="0.18070747"/>
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                           x3="8.2614"
                           xFract="0.97883886"
                           y3="-0.12078"
                           yFract="-0.01431043"
                           z3="9.27456"
                           zFract="0.41739694"/>
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                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.1035"
                           xFract="0.24922986"
                           y3="2.08208"
                           yFract="0.24669194"
                           z3="4.25238"
                           zFract="0.19137624"/>
                     <atom elementType="O"
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                           x3="2.02377"
                           xFract="0.23978318"
                           y3="2.00182"
                           yFract="0.23718246"
                           z3="8.50509"
                           zFract="0.38276733"/>
                     <atom elementType="O"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="4.1702"
                           xFract="0.49409953"
                           y3="1.90064"
                           yFract="0.22519431"
                           z3="6.21707"
                           zFract="0.27979613"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.58812"
                           xFract="0.78058294"
                           y3="0.08262"
                           yFract="0.0097891"
                           z3="6.45347"
                           zFract="0.29043519"/>
                     <atom elementType="O"
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                           x3="4.2200"
                           xFract="0.5000"
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                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a80" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.43">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="-0.04188"
                           xFract="-0.00496209"
                           y3="0.0620"
                           yFract="0.00734597"
                           z3="10.21955"
                           zFract="0.45992574"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0005"
                           xFract="0.00005924"
                           y3="2.17408"
                           yFract="0.25759242"
                           z3="8.48607"
                           zFract="0.38191134"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.05811"
                           xFract="0.00688507"
                           y3="0.04374"
                           yFract="0.00518246"
                           z3="6.39608"
                           zFract="0.28785239"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.12568"
                           xFract="0.25185782"
                           y3="8.42743"
                           yFract="0.99851066"
                           z3="4.26929"
                           zFract="0.19213726"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21985"
                           xFract="0.49998223"
                           y3="0.01264"
                           yFract="0.00149763"
                           z3="6.38449"
                           zFract="0.28733078"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.04444"
                           xFract="0.0052654"
                           y3="6.30879"
                           yFract="0.74748697"
                           z3="8.5619"
                           zFract="0.38532403"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.16039"
                           xFract="0.25597038"
                           y3="2.09493"
                           yFract="0.24821445"
                           z3="6.38151"
                           zFract="0.28719667"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.32316"
                           xFract="0.74918957"
                           y3="0.06399"
                           yFract="0.00758175"
                           z3="8.49849"
                           zFract="0.3824703"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32878"
                           xFract="0.74985545"
                           y3="4.19497"
                           yFract="0.49703436"
                           z3="8.47057"
                           zFract="0.38121377"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.21477"
                           xFract="0.49938033"
                           y3="6.34368"
                           yFract="0.75162085"
                           z3="4.26523"
                           zFract="0.19195455"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.32115"
                           xFract="0.74895142"
                           y3="4.21871"
                           yFract="0.49984716"
                           z3="4.26549"
                           zFract="0.19196625"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.19822"
                           xFract="0.49741943"
                           y3="6.32065"
                           yFract="0.74889218"
                           z3="8.45743"
                           zFract="0.38062241"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.17857"
                           xFract="0.25812441"
                           y3="4.10455"
                           yFract="0.48632109"
                           z3="8.70476"
                           zFract="0.39175338"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.21496"
                           xFract="0.49940284"
                           y3="4.16879"
                           yFract="0.49393246"
                           z3="6.40384"
                           zFract="0.28820162"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.22439"
                           xFract="0.50052014"
                           y3="2.16632"
                           yFract="0.25667299"
                           z3="8.60055"
                           zFract="0.38706346"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.27144"
                           xFract="0.74306161"
                           y3="2.11373"
                           yFract="0.25044194"
                           z3="6.4619"
                           zFract="0.29081458"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.21003"
                           xFract="0.49881872"
                           y3="2.10522"
                           yFract="0.24943365"
                           z3="4.20655"
                           zFract="0.18931368"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="8.42164"
                           xFract="0.99782464"
                           y3="2.10111"
                           yFract="0.24894668"
                           z3="4.28201"
                           zFract="0.19270972"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.30205"
                           xFract="0.74668839"
                           y3="0.02993"
                           yFract="0.00354621"
                           z3="4.28397"
                           zFract="0.19279793"/>
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                           id="a35"
                           x3="2.20778"
                           xFract="0.26158531"
                           y3="0.03158"
                           yFract="0.00374171"
                           z3="8.49495"
                           zFract="0.38231098"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12325"
                           xFract="0.25156991"
                           y3="6.29166"
                           yFract="0.74545735"
                           z3="6.45114"
                           zFract="0.29033033"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="8.43555"
                           xFract="0.99947275"
                           y3="6.35076"
                           yFract="0.75245972"
                           z3="4.27453"
                           zFract="0.19237309"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.12837"
                           xFract="0.25217654"
                           y3="4.22289"
                           yFract="0.50034242"
                           z3="4.24613"
                           zFract="0.19109496"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.03794"
                           xFract="0.00449526"
                           y3="4.18197"
                           yFract="0.49549408"
                           z3="6.44388"
                           zFract="0.2900036"/>
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                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.32427"
                           xFract="0.74932109"
                           y3="6.35848"
                           yFract="0.75337441"
                           z3="6.43359"
                           zFract="0.2895405"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
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                           xFract="0.01294431"
                           y3="1.9646"
                           yFract="0.23277251"
                           z3="6.44038"
                           zFract="0.28984608"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.23162559"
                           y3="-0.00637"
                           yFract="-0.00075474"
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                           zFract="0.28460171"/>
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                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.97869076"
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                     <bond atomRefs2="a35 a45" order="S"/>
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                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
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                     <bond atomRefs2="a39 a68" order="S"/>
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                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.44">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="-0.04473"
                           xFract="-0.00529976"
                           y3="0.05866"
                           yFract="0.00695024"
                           z3="10.22233"
                           zFract="0.46005086"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.00071"
                           xFract="0.00008412"
                           y3="2.17467"
                           yFract="0.25766232"
                           z3="8.48705"
                           zFract="0.38195545"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.05813"
                           xFract="0.00688744"
                           y3="0.04263"
                           yFract="0.00505095"
                           z3="6.39668"
                           zFract="0.28787939"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.12574"
                           xFract="0.25186493"
                           y3="8.42708"
                           yFract="0.99846919"
                           z3="4.27042"
                           zFract="0.19218812"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21996"
                           xFract="0.49999526"
                           y3="0.01243"
                           yFract="0.00147275"
                           z3="6.3854"
                           zFract="0.28737174"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.04468"
                           xFract="0.00529384"
                           y3="6.30863"
                           yFract="0.74746801"
                           z3="8.56322"
                           zFract="0.38538344"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.16077"
                           xFract="0.2560154"
                           y3="2.09486"
                           yFract="0.24820616"
                           z3="6.38214"
                           zFract="0.28722502"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.32335"
                           xFract="0.74921209"
                           y3="0.0641"
                           yFract="0.00759479"
                           z3="8.49929"
                           zFract="0.3825063"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32897"
                           xFract="0.74987796"
                           y3="4.19544"
                           yFract="0.49709005"
                           z3="8.47156"
                           zFract="0.38125833"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.21469"
                           xFract="0.49937085"
                           y3="6.34367"
                           yFract="0.75161967"
                           z3="4.26574"
                           zFract="0.1919775"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.32105"
                           xFract="0.74893957"
                           y3="4.21902"
                           yFract="0.49988389"
                           z3="4.26539"
                           zFract="0.19196175"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.19839"
                           xFract="0.49743957"
                           y3="6.32097"
                           yFract="0.74893009"
                           z3="8.45882"
                           zFract="0.38068497"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.17861"
                           xFract="0.25812915"
                           y3="4.10593"
                           yFract="0.4864846"
                           z3="8.70515"
                           zFract="0.39177093"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.21494"
                           xFract="0.49940047"
                           y3="4.16959"
                           yFract="0.49402725"
                           z3="6.4041"
                           zFract="0.28821332"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2242"
                           xFract="0.50049763"
                           y3="2.16649"
                           yFract="0.25669313"
                           z3="8.60119"
                           zFract="0.38709226"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.27155"
                           xFract="0.74307464"
                           y3="2.11381"
                           yFract="0.25045142"
                           z3="6.46348"
                           zFract="0.29088569"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.20976"
                           xFract="0.49878673"
                           y3="2.10513"
                           yFract="0.24942299"
                           z3="4.2068"
                           zFract="0.18932493"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="8.42172"
                           xFract="0.99783412"
                           y3="2.10071"
                           yFract="0.24889929"
                           z3="4.28279"
                           zFract="0.19274482"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.30219"
                           xFract="0.74670498"
                           y3="0.0299"
                           yFract="0.00354265"
                           z3="4.28467"
                           zFract="0.19282943"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.20763"
                           xFract="0.26156754"
                           y3="0.0311"
                           yFract="0.00368483"
                           z3="8.49727"
                           zFract="0.38241539"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12295"
                           xFract="0.25153436"
                           y3="6.29109"
                           yFract="0.74538981"
                           z3="6.45284"
                           zFract="0.29040684"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="8.43526"
                           xFract="0.99943839"
                           y3="6.35093"
                           yFract="0.75247986"
                           z3="4.27527"
                           zFract="0.19240639"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.1283"
                           xFract="0.25216825"
                           y3="4.22304"
                           yFract="0.50036019"
                           z3="4.2467"
                           zFract="0.19112061"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.03754"
                           xFract="0.00444787"
                           y3="4.18231"
                           yFract="0.49553436"
                           z3="6.44422"
                           zFract="0.2900189"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.32458"
                           xFract="0.74935782"
                           y3="6.35823"
                           yFract="0.75334479"
                           z3="6.43405"
                           zFract="0.28956121"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.10976"
                           xFract="0.01300474"
                           y3="1.96546"
                           yFract="0.23287441"
                           z3="6.44082"
                           zFract="0.28986589"/>
                     <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="1.95628"
                           xFract="0.23178673"
                           y3="-0.0064"
                           yFract="-0.00075829"
                           z3="6.32554"
                           zFract="0.28467777"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.02718"
                           xFract="0.00322038"
                           y3="0.01083"
                           yFract="0.00128318"
                           z3="4.02265"
                           zFract="0.18103735"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.25933"
                           xFract="0.9785936"
                           y3="-0.12785"
                           yFract="-0.0151481"
                           z3="9.27482"
                           zFract="0.41740864"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="2.10333"
                           xFract="0.24920972"
                           y3="2.0833"
                           yFract="0.24683649"
                           z3="4.25603"
                           zFract="0.1915405"/>
                     <atom elementType="O"
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                           x3="2.0260"
                           xFract="0.24004739"
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                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a67" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a34 a54" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a80" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.46">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="-0.04738"
                           xFract="-0.00561374"
                           y3="0.05489"
                           yFract="0.00650355"
                           z3="10.22336"
                           zFract="0.46009721"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="-0.00014"
                           xFract="-0.00001659"
                           y3="2.17491"
                           yFract="0.25769076"
                           z3="8.4872"
                           zFract="0.3819622"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.05851"
                           xFract="0.00693246"
                           y3="0.04439"
                           yFract="0.00525948"
                           z3="6.39713"
                           zFract="0.28789964"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.12657"
                           xFract="0.25196327"
                           y3="8.4265"
                           yFract="0.99840047"
                           z3="4.27041"
                           zFract="0.19218767"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21954"
                           xFract="0.4999455"
                           y3="0.01323"
                           yFract="0.00156754"
                           z3="6.38623"
                           zFract="0.28740909"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.04579"
                           xFract="0.00542536"
                           y3="6.30802"
                           yFract="0.74739573"
                           z3="8.56446"
                           zFract="0.38543924"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.16074"
                           xFract="0.25601185"
                           y3="2.09518"
                           yFract="0.24824408"
                           z3="6.38335"
                           zFract="0.28727948"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.32336"
                           xFract="0.74921327"
                           y3="0.06461"
                           yFract="0.00765521"
                           z3="8.49879"
                           zFract="0.3824838"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32899"
                           xFract="0.74988033"
                           y3="4.1952"
                           yFract="0.49706161"
                           z3="8.47118"
                           zFract="0.38124122"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.21487"
                           xFract="0.49939218"
                           y3="6.34393"
                           yFract="0.75165047"
                           z3="4.26644"
                           zFract="0.192009"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.32071"
                           xFract="0.74889929"
                           y3="4.21915"
                           yFract="0.49989929"
                           z3="4.26547"
                           zFract="0.19196535"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.19887"
                           xFract="0.49749645"
                           y3="6.32096"
                           yFract="0.74892891"
                           z3="8.45942"
                           zFract="0.38071197"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.17892"
                           xFract="0.25816588"
                           y3="4.10722"
                           yFract="0.48663744"
                           z3="8.7057"
                           zFract="0.39179568"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.21493"
                           xFract="0.49939929"
                           y3="4.17002"
                           yFract="0.4940782"
                           z3="6.4045"
                           zFract="0.28823132"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.22387"
                           xFract="0.50045853"
                           y3="2.16643"
                           yFract="0.25668602"
                           z3="8.60211"
                           zFract="0.38713366"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.27181"
                           xFract="0.74310545"
                           y3="2.11389"
                           yFract="0.2504609"
                           z3="6.46461"
                           zFract="0.29093654"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.21001"
                           xFract="0.49881635"
                           y3="2.10531"
                           yFract="0.24944431"
                           z3="4.20714"
                           zFract="0.18934023"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="8.42191"
                           xFract="0.99785664"
                           y3="2.10088"
                           yFract="0.24891943"
                           z3="4.28309"
                           zFract="0.19275833"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.30161"
                           xFract="0.74663626"
                           y3="0.02929"
                           yFract="0.00347038"
                           z3="4.28498"
                           zFract="0.19284338"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.20713"
                           xFract="0.26150829"
                           y3="0.02988"
                           yFract="0.00354028"
                           z3="8.49955"
                           zFract="0.382518"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12399"
                           xFract="0.25165758"
                           y3="6.29078"
                           yFract="0.74535308"
                           z3="6.45523"
                           zFract="0.2905144"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="8.43546"
                           xFract="0.99946209"
                           y3="6.35078"
                           yFract="0.75246209"
                           z3="4.2754"
                           zFract="0.19241224"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.12868"
                           xFract="0.25221327"
                           y3="4.22324"
                           yFract="0.50038389"
                           z3="4.24746"
                           zFract="0.19115482"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.03747"
                           xFract="0.00443957"
                           y3="4.18246"
                           yFract="0.49555213"
                           z3="6.44426"
                           zFract="0.2900207"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3246"
                           xFract="0.74936019"
                           y3="6.35816"
                           yFract="0.75333649"
                           z3="6.4352"
                           zFract="0.28961296"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.11068"
                           xFract="0.01311374"
                           y3="1.96464"
                           yFract="0.23277725"
                           z3="6.44173"
                           zFract="0.28990684"/>
                     <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="1.95406"
                           xFract="0.2315237"
                           y3="-0.00584"
                           yFract="-0.00069194"
                           z3="6.32751"
                           zFract="0.28476643"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.0279"
                           xFract="0.00330569"
                           y3="0.01155"
                           yFract="0.00136848"
                           z3="4.02332"
                           zFract="0.18106751"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.25842"
                           xFract="0.97848578"
                           y3="-0.12884"
                           yFract="-0.0152654"
                           z3="9.2752"
                           zFract="0.41742574"/>
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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="0.2491481"
                           y3="2.08302"
                           yFract="0.24680332"
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                           zFract="0.19158146"/>
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                           xFract="0.24005687"
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                           yFract="0.23767417"
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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="0.49408531"
                           y3="1.90423"
                           yFract="0.22561967"
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                           zFract="0.27989604"/>
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                           xFract="0.7500"
                           y3="0.0000"
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                     <bond atomRefs2="a36 a63" order="S"/>
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                     <bond atomRefs2="a40 a50" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.47">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="-0.05135"
                           xFract="-0.00608412"
                           y3="0.04925"
                           yFract="0.00583531"
                           z3="10.22491"
                           zFract="0.46016697"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="-0.00142"
                           xFract="-0.00016825"
                           y3="2.17527"
                           yFract="0.25773341"
                           z3="8.48742"
                           zFract="0.3819721"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.05909"
                           xFract="0.00700118"
                           y3="0.04705"
                           yFract="0.00557464"
                           z3="6.39781"
                           zFract="0.28793024"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.12782"
                           xFract="0.25211137"
                           y3="8.42563"
                           yFract="0.99829739"
                           z3="4.27039"
                           zFract="0.19218677"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21892"
                           xFract="0.49987204"
                           y3="0.01443"
                           yFract="0.00170972"
                           z3="6.38746"
                           zFract="0.28746445"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.04746"
                           xFract="0.00562322"
                           y3="6.3071"
                           yFract="0.74728673"
                           z3="8.56632"
                           zFract="0.38552295"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.16071"
                           xFract="0.25600829"
                           y3="2.09565"
                           yFract="0.24829976"
                           z3="6.38516"
                           zFract="0.28736094"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.32339"
                           xFract="0.74921682"
                           y3="0.06539"
                           yFract="0.00774763"
                           z3="8.49803"
                           zFract="0.38244959"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32901"
                           xFract="0.7498827"
                           y3="4.19483"
                           yFract="0.49701777"
                           z3="8.47061"
                           zFract="0.38121557"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.21513"
                           xFract="0.49942299"
                           y3="6.34433"
                           yFract="0.75169787"
                           z3="4.26749"
                           zFract="0.19205626"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.32018"
                           xFract="0.74883649"
                           y3="4.21934"
                           yFract="0.4999218"
                           z3="4.26559"
                           zFract="0.19197075"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.19959"
                           xFract="0.49758175"
                           y3="6.32095"
                           yFract="0.74892773"
                           z3="8.46034"
                           zFract="0.38075338"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.17938"
                           xFract="0.25822038"
                           y3="4.10914"
                           yFract="0.48686493"
                           z3="8.70653"
                           zFract="0.39183303"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2149"
                           xFract="0.49939573"
                           y3="4.17068"
                           yFract="0.4941564"
                           z3="6.4051"
                           zFract="0.28825833"/>
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                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a26"
                           x3="4.22336"
                           xFract="0.5003981"
                           y3="2.16634"
                           yFract="0.25667536"
                           z3="8.60349"
                           zFract="0.38719577"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.2722"
                           xFract="0.74315166"
                           y3="2.11402"
                           yFract="0.2504763"
                           z3="6.46631"
                           zFract="0.29101305"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.21038"
                           xFract="0.49886019"
                           y3="2.10557"
                           yFract="0.24947512"
                           z3="4.20765"
                           zFract="0.18936319"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="8.42221"
                           xFract="0.99789218"
                           y3="2.10113"
                           yFract="0.24894905"
                           z3="4.28353"
                           zFract="0.19277813"/>
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                           id="a34"
                           x3="6.30073"
                           xFract="0.74653199"
                           y3="0.02838"
                           yFract="0.00336256"
                           z3="4.28545"
                           zFract="0.19286454"/>
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                           id="a35"
                           x3="2.20638"
                           xFract="0.26141943"
                           y3="0.02805"
                           yFract="0.00332346"
                           z3="8.50296"
                           zFract="0.38267147"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12555"
                           xFract="0.25184242"
                           y3="6.29031"
                           yFract="0.74529739"
                           z3="6.45881"
                           zFract="0.29067552"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="8.43576"
                           xFract="0.99949763"
                           y3="6.35056"
                           yFract="0.75243602"
                           z3="4.2756"
                           zFract="0.19242124"/>
                     <atom elementType="Zn"
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                           x3="2.12925"
                           xFract="0.25228081"
                           y3="4.22354"
                           yFract="0.50041943"
                           z3="4.24859"
                           zFract="0.19120567"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.03737"
                           xFract="0.00442773"
                           y3="4.18268"
                           yFract="0.4955782"
                           z3="6.44432"
                           zFract="0.2900234"/>
                     <atom elementType="Zn"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.32464"
                           xFract="0.74936493"
                           y3="6.35805"
                           yFract="0.75332346"
                           z3="6.43694"
                           zFract="0.28969127"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.11205"
                           xFract="0.01327607"
                           y3="1.9634"
                           yFract="0.23263033"
                           z3="6.44309"
                           zFract="0.28996805"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="1.95074"
                           xFract="0.23113033"
                           y3="-0.00501"
                           yFract="-0.0005936"
                           z3="6.33048"
                           zFract="0.28490009"/>
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                     <bond atomRefs2="a25 a56" order="S"/>
                     <bond atomRefs2="a25 a52" order="S"/>
                     <bond atomRefs2="a25 a54" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a58" order="S"/>
                     <bond atomRefs2="a26 a78" order="S"/>
                     <bond atomRefs2="a27 a79" order="S"/>
                     <bond atomRefs2="a27 a74" order="S"/>
                     <bond atomRefs2="a27 a72" order="S"/>
                     <bond atomRefs2="a28 a62" order="S"/>
                     <bond atomRefs2="a28 a66" order="S"/>
                     <bond atomRefs2="a28 a69" order="S"/>
                     <bond atomRefs2="a29 a55" order="S"/>
                     <bond atomRefs2="a29 a61" order="S"/>
                     <bond atomRefs2="a29 a75" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a31 a53" order="S"/>
                     <bond atomRefs2="a31 a50" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a67" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a34 a54" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a80" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a75" 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.49">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="-0.0543"
                           xFract="-0.00643365"
                           y3="0.04501"
                           yFract="0.00533294"
                           z3="10.2257"
                           zFract="0.46020252"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="-0.00129"
                           xFract="-0.00015284"
                           y3="2.17546"
                           yFract="0.25775592"
                           z3="8.4879"
                           zFract="0.3819937"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.05825"
                           xFract="0.00690166"
                           y3="0.04673"
                           yFract="0.00553673"
                           z3="6.39865"
                           zFract="0.28796805"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.12843"
                           xFract="0.25218365"
                           y3="8.42541"
                           yFract="0.99827133"
                           z3="4.27086"
                           zFract="0.19220792"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21842"
                           xFract="0.4998128"
                           y3="0.01448"
                           yFract="0.00171564"
                           z3="6.38849"
                           zFract="0.2875108"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.04797"
                           xFract="0.00568365"
                           y3="6.30623"
                           yFract="0.74718365"
                           z3="8.5677"
                           zFract="0.38558506"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.16103"
                           xFract="0.25604621"
                           y3="2.09595"
                           yFract="0.24833531"
                           z3="6.38695"
                           zFract="0.28744149"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.32388"
                           xFract="0.74927488"
                           y3="0.0655"
                           yFract="0.00776066"
                           z3="8.49771"
                           zFract="0.38243519"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32914"
                           xFract="0.7498981"
                           y3="4.19463"
                           yFract="0.49699408"
                           z3="8.47071"
                           zFract="0.38122007"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.21515"
                           xFract="0.49942536"
                           y3="6.3445"
                           yFract="0.75171801"
                           z3="4.26813"
                           zFract="0.19208506"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.31984"
                           xFract="0.74879621"
                           y3="4.21931"
                           yFract="0.49991825"
                           z3="4.26597"
                           zFract="0.19198785"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.20077"
                           xFract="0.49772156"
                           y3="6.32106"
                           yFract="0.74894076"
                           z3="8.46094"
                           zFract="0.38078038"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.17975"
                           xFract="0.25826422"
                           y3="4.11012"
                           yFract="0.48698104"
                           z3="8.70754"
                           zFract="0.39187849"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2151"
                           xFract="0.49941943"
                           y3="4.17072"
                           yFract="0.49416114"
                           z3="6.40589"
                           zFract="0.28829388"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2228"
                           xFract="0.50033175"
                           y3="2.16654"
                           yFract="0.25669905"
                           z3="8.60484"
                           zFract="0.38725653"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.27238"
                           xFract="0.74317299"
                           y3="2.11407"
                           yFract="0.25048223"
                           z3="6.46703"
                           zFract="0.29104545"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.21075"
                           xFract="0.49890403"
                           y3="2.10593"
                           yFract="0.24951777"
                           z3="4.20809"
                           zFract="0.18938299"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="8.42237"
                           xFract="0.99791114"
                           y3="2.1015"
                           yFract="0.24899289"
                           z3="4.28347"
                           zFract="0.19277543"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.30025"
                           xFract="0.74647512"
                           y3="0.02797"
                           yFract="0.00331398"
                           z3="4.28568"
                           zFract="0.19287489"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.20598"
                           xFract="0.26137204"
                           y3="0.02854"
                           yFract="0.00338152"
                           z3="8.50545"
                           zFract="0.38278353"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12637"
                           xFract="0.25193957"
                           y3="6.29059"
                           yFract="0.74533057"
                           z3="6.46125"
                           zFract="0.29078533"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="8.43609"
                           xFract="0.99953673"
                           y3="6.35049"
                           yFract="0.75242773"
                           z3="4.27578"
                           zFract="0.19242934"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.12979"
                           xFract="0.25234479"
                           y3="4.22367"
                           yFract="0.50043483"
                           z3="4.24902"
                           zFract="0.19122502"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.03763"
                           xFract="0.00445853"
                           y3="4.1831"
                           yFract="0.49562796"
                           z3="6.44484"
                           zFract="0.2900468"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.32497"
                           xFract="0.74940403"
                           y3="6.35825"
                           yFract="0.75334716"
                           z3="6.43871"
                           zFract="0.28977093"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.11266"
                           xFract="0.01334834"
                           y3="1.96332"
                           yFract="0.23262085"
                           z3="6.44448"
                           zFract="0.2900306"/>
                     <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="1.94857"
                           xFract="0.23087322"
                           y3="-0.00441"
                           yFract="-0.00052251"
                           z3="6.33216"
                           zFract="0.2849757"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.02967"
                           xFract="0.0035154"
                           y3="0.01322"
                           yFract="0.00156635"
                           z3="4.02376"
                           zFract="0.18108731"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.25629"
                           xFract="0.97823341"
                           y3="-0.13129"
                           yFract="-0.01555569"
                           z3="9.27699"
                           zFract="0.4175063"/>
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                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.10183"
                           xFract="0.24903199"
                           y3="2.08198"
                           yFract="0.24668009"
                           z3="4.25893"
                           zFract="0.19167102"/>
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                           xFract="0.24004147"
                           y3="2.00556"
                           yFract="0.23762559"
                           z3="8.51462"
                           zFract="0.38319622"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49425711"
                           y3="1.90409"
                           yFract="0.22560308"
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                           zFract="0.27996085"/>
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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="0.78056635"
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                           yFract="0.01002725"
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                           xFract="0.5000"
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                           yFract="0.0000"
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                           xFract="0.49632701"
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                           xFract="0.7500"
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                           yFract="0.2500"
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                           yFract="0.252609"
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                           xFract="0.76425355"
                           y3="2.14563"
                           yFract="0.25422156"
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           xFract="0.2500"
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                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.25122986"
                           y3="4.20685"
                           yFract="0.49844194"
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                           xFract="0.0000"
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                           yFract="0.5000"
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                           xFract="0.25280213"
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                     <bond atomRefs2="a40 a50" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.50">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="-0.05856"
                           xFract="-0.00693839"
                           y3="0.03882"
                           yFract="0.00459953"
                           z3="10.22645"
                           zFract="0.46023627"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.17568"
                           yFract="0.25778199"
                           z3="8.48889"
                           zFract="0.38203825"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.05573"
                           xFract="0.00660308"
                           y3="0.04394"
                           yFract="0.00520616"
                           z3="6.40023"
                           zFract="0.28803915"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.12898"
                           xFract="0.25224882"
                           y3="8.42554"
                           yFract="0.99828673"
                           z3="4.27202"
                           zFract="0.19226013"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21765"
                           xFract="0.49972156"
                           y3="0.01371"
                           yFract="0.00162441"
                           z3="6.39008"
                           zFract="0.28758236"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.04796"
                           xFract="0.00568246"
                           y3="6.30477"
                           yFract="0.74701066"
                           z3="8.56968"
                           zFract="0.38567417"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.16185"
                           xFract="0.25614336"
                           y3="2.09634"
                           yFract="0.24838152"
                           z3="6.3900"
                           zFract="0.28757876"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.32506"
                           xFract="0.74941469"
                           y3="0.06518"
                           yFract="0.00772275"
                           z3="8.49749"
                           zFract="0.38242529"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32942"
                           xFract="0.74993128"
                           y3="4.19439"
                           yFract="0.49696564"
                           z3="8.47141"
                           zFract="0.38125158"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2150"
                           xFract="0.49940758"
                           y3="6.34462"
                           yFract="0.75173223"
                           z3="4.26892"
                           zFract="0.19212061"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3194"
                           xFract="0.74874408"
                           y3="4.21907"
                           yFract="0.49988981"
                           z3="4.26681"
                           zFract="0.19202565"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.20314"
                           xFract="0.49800237"
                           y3="6.32134"
                           yFract="0.74897393"
                           z3="8.46174"
                           zFract="0.38081638"/>
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                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a23"
                           x3="2.18031"
                           xFract="0.25833057"
                           y3="4.11107"
                           yFract="0.4870936"
                           z3="8.70942"
                           zFract="0.3919631"/>
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                           id="a24"
                           x3="4.21562"
                           xFract="0.49948104"
                           y3="4.17034"
                           yFract="0.49411611"
                           z3="6.40737"
                           zFract="0.28836049"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a26"
                           x3="4.22177"
                           xFract="0.50020972"
                           y3="2.16711"
                           yFract="0.25676659"
                           z3="8.60712"
                           zFract="0.38735914"/>
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                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.27251"
                           xFract="0.74318839"
                           y3="2.11409"
                           yFract="0.2504846"
                           z3="6.46752"
                           zFract="0.29106751"/>
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                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a31"
                           x3="4.21138"
                           xFract="0.49897867"
                           y3="2.10663"
                           yFract="0.24960071"
                           z3="4.20877"
                           zFract="0.18941359"/>
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                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="8.42255"
                           xFract="0.99793246"
                           y3="2.10221"
                           yFract="0.24907701"
                           z3="4.28299"
                           zFract="0.19275383"/>
                     <atom elementType="Zn"
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                           xFract="0.74641351"
                           y3="0.02767"
                           yFract="0.00327844"
                           z3="4.2859"
                           zFract="0.19288479"/>
                     <atom elementType="Zn"
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                           x3="2.20554"
                           xFract="0.26131991"
                           y3="0.03113"
                           yFract="0.00368839"
                           z3="8.50902"
                           zFract="0.38294419"/>
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                           xFract="0.25204265"
                           y3="6.29165"
                           yFract="0.74545616"
                           z3="6.46456"
                           zFract="0.29093429"/>
                     <atom elementType="Zn"
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                           x3="8.43669"
                           xFract="0.99960782"
                           y3="6.35046"
                           yFract="0.75242417"
                           z3="4.27608"
                           zFract="0.19244284"/>
                     <atom elementType="Zn"
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                           xFract="0.25245142"
                           y3="4.22377"
                           yFract="0.50044668"
                           z3="4.24922"
                           zFract="0.19123402"/>
                     <atom elementType="Zn"
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                           x3="0.03836"
                           xFract="0.00454502"
                           y3="4.18397"
                           yFract="0.49573104"
                           z3="6.44609"
                           zFract="0.29010306"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a72" order="S"/>
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                     <bond atomRefs2="a20 a74" order="S"/>
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                     <bond atomRefs2="a21 a73" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a71" order="S"/>
                     <bond atomRefs2="a21 a41" order="S"/>
                     <bond atomRefs2="a21 a81" order="S"/>
                     <bond atomRefs2="a21 a78" order="S"/>
                     <bond atomRefs2="a22 a72" order="S"/>
                     <bond atomRefs2="a22 a76" order="S"/>
                     <bond atomRefs2="a22 a79" order="S"/>
                     <bond atomRefs2="a22 a69" order="S"/>
                     <bond atomRefs2="a23 a51" order="S"/>
                     <bond atomRefs2="a23 a68" order="S"/>
                     <bond atomRefs2="a23 a78" order="S"/>
                     <bond atomRefs2="a24 a78" order="S"/>
                     <bond atomRefs2="a24 a77" order="S"/>
                     <bond atomRefs2="a24 a75" order="S"/>
                     <bond atomRefs2="a24 a65" order="S"/>
                     <bond atomRefs2="a25 a56" order="S"/>
                     <bond atomRefs2="a25 a52" order="S"/>
                     <bond atomRefs2="a25 a54" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a58" order="S"/>
                     <bond atomRefs2="a26 a78" order="S"/>
                     <bond atomRefs2="a27 a79" order="S"/>
                     <bond atomRefs2="a27 a74" order="S"/>
                     <bond atomRefs2="a27 a72" order="S"/>
                     <bond atomRefs2="a28 a62" order="S"/>
                     <bond atomRefs2="a28 a66" order="S"/>
                     <bond atomRefs2="a28 a69" order="S"/>
                     <bond atomRefs2="a29 a55" order="S"/>
                     <bond atomRefs2="a29 a61" order="S"/>
                     <bond atomRefs2="a29 a75" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a31 a53" order="S"/>
                     <bond atomRefs2="a31 a50" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a67" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a34 a54" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a80" 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.52">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="-0.05568"
                           xFract="-0.00659716"
                           y3="0.04301"
                           yFract="0.00509597"
                           z3="10.22594"
                           zFract="0.46021332"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="-0.00087"
                           xFract="-0.00010308"
                           y3="2.17553"
                           yFract="0.25776422"
                           z3="8.48822"
                           zFract="0.3820081"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.05743"
                           xFract="0.0068045"
                           y3="0.04583"
                           yFract="0.00543009"
                           z3="6.39916"
                           zFract="0.287991"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.12861"
                           xFract="0.25220498"
                           y3="8.42545"
                           yFract="0.99827607"
                           z3="4.27123"
                           zFract="0.19222457"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21817"
                           xFract="0.49978318"
                           y3="0.01423"
                           yFract="0.00168602"
                           z3="6.3890"
                           zFract="0.28753375"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.04797"
                           xFract="0.00568365"
                           y3="6.30576"
                           yFract="0.74712796"
                           z3="8.56834"
                           zFract="0.38561386"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.16129"
                           xFract="0.25607701"
                           y3="2.09608"
                           yFract="0.24835071"
                           z3="6.38794"
                           zFract="0.28748605"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.32426"
                           xFract="0.74931991"
                           y3="0.0654"
                           yFract="0.00774882"
                           z3="8.49763"
                           zFract="0.38243159"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32923"
                           xFract="0.74990877"
                           y3="4.19455"
                           yFract="0.4969846"
                           z3="8.47094"
                           zFract="0.38123042"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2151"
                           xFract="0.49941943"
                           y3="6.34454"
                           yFract="0.75172275"
                           z3="4.26839"
                           zFract="0.19209676"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3197"
                           xFract="0.74877962"
                           y3="4.21923"
                           yFract="0.49990877"
                           z3="4.26624"
                           zFract="0.1920"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.20153"
                           xFract="0.49781161"
                           y3="6.32115"
                           yFract="0.74895142"
                           z3="8.4612"
                           zFract="0.38079208"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.17993"
                           xFract="0.25828555"
                           y3="4.11043"
                           yFract="0.48701777"
                           z3="8.70815"
                           zFract="0.39190594"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.21527"
                           xFract="0.49943957"
                           y3="4.1706"
                           yFract="0.49414692"
                           z3="6.40637"
                           zFract="0.28831548"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.22246"
                           xFract="0.50029147"
                           y3="2.16673"
                           yFract="0.25672156"
                           z3="8.60558"
                           zFract="0.38728983"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.27242"
                           xFract="0.74317773"
                           y3="2.11407"
                           yFract="0.25048223"
                           z3="6.46719"
                           zFract="0.29105266"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.21095"
                           xFract="0.49892773"
                           y3="2.10616"
                           yFract="0.24954502"
                           z3="4.20831"
                           zFract="0.18939289"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="8.42243"
                           xFract="0.99791825"
                           y3="2.10173"
                           yFract="0.24902014"
                           z3="4.28332"
                           zFract="0.19276868"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.30008"
                           xFract="0.74645498"
                           y3="0.02787"
                           yFract="0.00330213"
                           z3="4.28575"
                           zFract="0.19287804"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.20584"
                           xFract="0.26135545"
                           y3="0.02938"
                           yFract="0.00348104"
                           z3="8.50661"
                           zFract="0.38283573"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12665"
                           xFract="0.25197275"
                           y3="6.29093"
                           yFract="0.74537085"
                           z3="6.46232"
                           zFract="0.29083348"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="8.43629"
                           xFract="0.99956043"
                           y3="6.35048"
                           yFract="0.75242654"
                           z3="4.27588"
                           zFract="0.19243384"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.13008"
                           xFract="0.25237915"
                           y3="4.22371"
                           yFract="0.50043957"
                           z3="4.24908"
                           zFract="0.19122772"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.03787"
                           xFract="0.00448697"
                           y3="4.18338"
                           yFract="0.49566114"
                           z3="6.44525"
                           zFract="0.29006526"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.32522"
                           xFract="0.74943365"
                           y3="6.35844"
                           yFract="0.75336967"
                           z3="6.43969"
                           zFract="0.28981503"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.11282"
                           xFract="0.0133673"
                           y3="1.96356"
                           yFract="0.23264929"
                           z3="6.44526"
                           zFract="0.29006571"/>
                     <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="1.94765"
                           xFract="0.23076422"
                           y3="-0.00413"
                           yFract="-0.00048934"
                           z3="6.33278"
                           zFract="0.2850036"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.02995"
                           xFract="0.00354858"
                           y3="0.01342"
                           yFract="0.00159005"
                           z3="4.02307"
                           zFract="0.18105626"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.25603"
                           xFract="0.97820261"
                           y3="-0.1317"
                           yFract="-0.01560427"
                           z3="9.27783"
                           zFract="0.4175441"/>
                     <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="0.24903791"
                           y3="2.0816"
                           yFract="0.24663507"
                           z3="4.2591"
                           zFract="0.19167867"/>
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                           xFract="0.24001422"
                           y3="2.00478"
                           yFract="0.23753318"
                           z3="8.5155"
                           zFract="0.38323582"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49430095"
                           y3="1.90411"
                           yFract="0.22560545"
                           z3="6.22113"
                           zFract="0.27997885"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.78069313"
                           y3="0.08497"
                           yFract="0.01006754"
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                           zFract="0.29061926"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49632938"
                           y3="8.34488"
                           yFract="0.98872986"
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                           xFract="0.50980213"
                           y3="0.08689"
                           yFract="0.01029502"
                           z3="8.40917"
                           zFract="0.3784505"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.32873"
                           xFract="0.74984953"
                           y3="2.13213"
                           yFract="0.25262204"
                           z3="4.17872"
                           zFract="0.18806121"/>
                     <atom elementType="O"
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                           xFract="0.76433175"
                           y3="2.14562"
                           yFract="0.25422038"
                           z3="8.63597"
                           zFract="0.38865752"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="0.02776"
                           xFract="0.0032891"
                           y3="6.53028"
                           yFract="0.77372986"
                           z3="6.4950"
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                     <atom elementType="O"
                           id="a64"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a65"
                           x3="2.12008"
                           xFract="0.25119431"
                           y3="4.20675"
                           yFract="0.49843009"
                           z3="6.31545"
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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.53">
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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="-0.00674763"
                           y3="0.04115"
                           yFract="0.00487559"
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                           yFract="0.0000"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
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                           xFract="0.0000"
                           y3="0.0000"
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                           xFract="0.0000237"
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                           xFract="0.00676066"
                           y3="0.04454"
                           yFract="0.00527725"
                           z3="6.40006"
                           zFract="0.2880315"/>
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                           xFract="0.25219076"
                           y3="8.42581"
                           yFract="0.99831872"
                           z3="4.27214"
                           zFract="0.19226553"/>
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                           xFract="0.49974882"
                           y3="0.01396"
                           yFract="0.00165403"
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                           zFract="0.28757111"/>
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                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.1100"
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                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.04755"
                           xFract="0.00563389"
                           y3="6.30525"
                           yFract="0.74706754"
                           z3="8.56936"
                           zFract="0.38565977"/>
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                           xFract="0.25613389"
                           y3="2.09605"
                           yFract="0.24834716"
                           z3="6.38924"
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.74939573"
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                           yFract="0.00772867"
                           z3="8.49808"
                           zFract="0.38245185"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.74993009"
                           y3="4.19416"
                           yFract="0.49693839"
                           z3="8.47186"
                           zFract="0.38127183"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                           y3="6.34461"
                           yFract="0.75173104"
                           z3="4.26862"
                           zFract="0.19210711"/>
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                           xFract="0.74876777"
                           y3="4.21903"
                           yFract="0.49988507"
                           z3="4.26689"
                           zFract="0.19202925"/>
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                           y3="6.32146"
                           yFract="0.74898815"
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                           zFract="0.38081368"/>
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                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
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                           y3="4.11046"
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                           y3="4.17012"
                           yFract="0.49409005"
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                           y3="2.16718"
                           yFract="0.25677488"
                           z3="8.60683"
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.74318483"
                           y3="2.11405"
                           yFract="0.25047986"
                           z3="6.46707"
                           zFract="0.29104725"/>
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                           xFract="0.0000"
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                           yFract="0.5000"
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                           xFract="0.49895142"
                           y3="2.10654"
                           yFract="0.24959005"
                           z3="4.20866"
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.99793128"
                           y3="2.10202"
                           yFract="0.2490545"
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                           zFract="0.19276013"/>
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                           yFract="0.0033128"
                           z3="4.28576"
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                           xFract="0.2613519"
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                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
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                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
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                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.55">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="-0.05802"
                           xFract="-0.00687441"
                           y3="0.03967"
                           yFract="0.00470024"
                           z3="10.22924"
                           zFract="0.46036184"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.00096"
                           xFract="0.00011374"
                           y3="2.17572"
                           yFract="0.25778673"
                           z3="8.48977"
                           zFract="0.38207786"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.05747"
                           xFract="0.00680924"
                           y3="0.04425"
                           yFract="0.00524289"
                           z3="6.4007"
                           zFract="0.28806031"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.12821"
                           xFract="0.25215758"
                           y3="8.42616"
                           yFract="0.99836019"
                           z3="4.27279"
                           zFract="0.19229478"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21775"
                           xFract="0.49973341"
                           y3="0.01406"
                           yFract="0.00166588"
                           z3="6.39041"
                           zFract="0.28759721"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.04719"
                           xFract="0.00559123"
                           y3="6.30499"
                           yFract="0.74703673"
                           z3="8.57001"
                           zFract="0.38568902"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.16203"
                           xFract="0.25616469"
                           y3="2.09595"
                           yFract="0.24833531"
                           z3="6.38998"
                           zFract="0.28757786"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.32514"
                           xFract="0.74942417"
                           y3="0.06523"
                           yFract="0.00772867"
                           z3="8.49858"
                           zFract="0.38247435"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32957"
                           xFract="0.74994905"
                           y3="4.19368"
                           yFract="0.49688152"
                           z3="8.47272"
                           zFract="0.38131053"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.21455"
                           xFract="0.49935427"
                           y3="6.3447"
                           yFract="0.75174171"
                           z3="4.26873"
                           zFract="0.19211206"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.31962"
                           xFract="0.74877014"
                           y3="4.21887"
                           yFract="0.49986611"
                           z3="4.26742"
                           zFract="0.19205311"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2027"
                           xFract="0.49795024"
                           y3="6.32174"
                           yFract="0.74902133"
                           z3="8.46209"
                           zFract="0.38083213"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.18017"
                           xFract="0.25831398"
                           y3="4.11032"
                           yFract="0.48700474"
                           z3="8.71022"
                           zFract="0.3919991"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.21575"
                           xFract="0.49949645"
                           y3="4.16967"
                           yFract="0.49403673"
                           z3="6.40827"
                           zFract="0.28840099"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.22194"
                           xFract="0.50022986"
                           y3="2.16748"
                           yFract="0.25681043"
                           z3="8.60777"
                           zFract="0.38738839"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.27258"
                           xFract="0.74319668"
                           y3="2.11399"
                           yFract="0.25047275"
                           z3="6.46686"
                           zFract="0.2910378"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.21122"
                           xFract="0.49895972"
                           y3="2.10677"
                           yFract="0.2496173"
                           z3="4.20893"
                           zFract="0.18942079"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="8.42267"
                           xFract="0.99794668"
                           y3="2.10216"
                           yFract="0.24907109"
                           z3="4.28311"
                           zFract="0.19275923"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.30031"
                           xFract="0.74648223"
                           y3="0.02808"
                           yFract="0.00332701"
                           z3="4.28572"
                           zFract="0.19287669"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.20588"
                           xFract="0.26136019"
                           y3="0.03119"
                           yFract="0.0036955"
                           z3="8.50893"
                           zFract="0.38294014"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12652"
                           xFract="0.25195735"
                           y3="6.2925"
                           yFract="0.74555687"
                           z3="6.46425"
                           zFract="0.29092034"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="8.43657"
                           xFract="0.9995936"
                           y3="6.35056"
                           yFract="0.75243602"
                           z3="4.27618"
                           zFract="0.19244734"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.13053"
                           xFract="0.25243246"
                           y3="4.22346"
                           yFract="0.50040995"
                           z3="4.24881"
                           zFract="0.19121557"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.03889"
                           xFract="0.00460782"
                           y3="4.18391"
                           yFract="0.49572393"
                           z3="6.44691"
                           zFract="0.29013996"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.32581"
                           xFract="0.74950355"
                           y3="6.35891"
                           yFract="0.75342536"
                           z3="6.44117"
                           zFract="0.28988164"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.11205"
                           xFract="0.01327607"
                           y3="1.96393"
                           yFract="0.23269313"
                           z3="6.44698"
                           zFract="0.29014311"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.94695"
                           xFract="0.23068128"
                           y3="-0.00442"
                           yFract="-0.0005237"
                           z3="6.3326"
                           zFract="0.2849955"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00350829"
                           y3="0.0131"
                           yFract="0.00155213"
                           z3="4.02053"
                           zFract="0.18094194"/>
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                           xFract="0.97815403"
                           y3="-0.13329"
                           yFract="-0.01579265"
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                           zFract="0.41754365"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2491718"
                           y3="2.08085"
                           yFract="0.24654621"
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                           xFract="0.23990047"
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                           yFract="0.23736848"
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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="0.49435071"
                           y3="1.90374"
                           yFract="0.22556161"
                           z3="6.2225"
                           zFract="0.2800405"/>
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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="0.78077607"
                           y3="0.08511"
                           yFract="0.01008412"
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                           zFract="0.29062151"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.496391"
                           y3="8.34561"
                           yFract="0.98881635"
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                           xFract="0.50967654"
                           y3="0.08721"
                           yFract="0.01033294"
                           z3="8.4103"
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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="6.32842"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           yFract="0.74689336"
                           z3="8.57283"
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                     <bond atomRefs2="a6 a43" order="S"/>
                     <bond atomRefs2="a6 a51" order="S"/>
                     <bond atomRefs2="a6 a68" order="S"/>
                     <bond atomRefs2="a7 a45" order="S"/>
                     <bond atomRefs2="a7 a43" order="S"/>
                     <bond atomRefs2="a8 a57" order="S"/>
                     <bond atomRefs2="a8 a70" order="S"/>
                     <bond atomRefs2="a9 a58" order="S"/>
                     <bond atomRefs2="a9 a53" order="S"/>
                     <bond atomRefs2="a10 a64" order="S"/>
                     <bond atomRefs2="a10 a69" order="S"/>
                     <bond atomRefs2="a10 a66" order="S"/>
                     <bond atomRefs2="a10 a49" order="S"/>
                     <bond atomRefs2="a10 a76" order="S"/>
                     <bond atomRefs2="a11 a70" order="S"/>
                     <bond atomRefs2="a11 a64" order="S"/>
                     <bond atomRefs2="a11 a69" order="S"/>
                     <bond atomRefs2="a11 a62" order="S"/>
                     <bond atomRefs2="a11 a72" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a63" order="S"/>
                     <bond atomRefs2="a12 a68" order="S"/>
                     <bond atomRefs2="a12 a71" order="S"/>
                     <bond atomRefs2="a13 a53" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a51" order="S"/>
                     <bond atomRefs2="a13 a35" order="S"/>
                     <bond atomRefs2="a13 a43" order="S"/>
                     <bond atomRefs2="a13 a50" order="S"/>
                     <bond atomRefs2="a13 a65" order="S"/>
                     <bond atomRefs2="a14 a79" order="S"/>
                     <bond atomRefs2="a14 a74" order="S"/>
                     <bond atomRefs2="a14 a76" order="S"/>
                     <bond atomRefs2="a14 a59" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a15 a55" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a61" order="S"/>
                     <bond atomRefs2="a15 a58" order="S"/>
                     <bond atomRefs2="a16 a59" order="S"/>
                     <bond atomRefs2="a16 a54" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a56" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a17 a75" order="S"/>
                     <bond atomRefs2="a17 a81" order="S"/>
                     <bond atomRefs2="a17 a78" order="S"/>
                     <bond atomRefs2="a17 a61" order="S"/>
                     <bond atomRefs2="a18 a60" order="S"/>
                     <bond atomRefs2="a18 a59" order="S"/>
                     <bond atomRefs2="a18 a54" order="S"/>
                     <bond atomRefs2="a18 a52" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a74" order="S"/>
                     <bond atomRefs2="a19 a80" order="S"/>
                     <bond atomRefs2="a19 a77" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a72" order="S"/>
                     <bond atomRefs2="a19 a57" order="S"/>
                     <bond atomRefs2="a19 a73" order="S"/>
                     <bond atomRefs2="a19 a70" order="S"/>
                     <bond atomRefs2="a20 a74" order="S"/>
                     <bond atomRefs2="a20 a80" order="S"/>
                     <bond atomRefs2="a20 a77" order="S"/>
                     <bond atomRefs2="a20 a67" order="S"/>
                     <bond atomRefs2="a20 a75" order="S"/>
                     <bond atomRefs2="a20 a60" order="S"/>
                     <bond atomRefs2="a21 a81" order="S"/>
                     <bond atomRefs2="a21 a41" order="S"/>
                     <bond atomRefs2="a21 a78" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a71" order="S"/>
                     <bond atomRefs2="a21 a73" order="S"/>
                     <bond atomRefs2="a22 a72" order="S"/>
                     <bond atomRefs2="a22 a76" order="S"/>
                     <bond atomRefs2="a22 a79" order="S"/>
                     <bond atomRefs2="a22 a69" order="S"/>
                     <bond atomRefs2="a23 a51" order="S"/>
                     <bond atomRefs2="a23 a68" order="S"/>
                     <bond atomRefs2="a23 a78" order="S"/>
                     <bond atomRefs2="a24 a78" order="S"/>
                     <bond atomRefs2="a24 a77" order="S"/>
                     <bond atomRefs2="a24 a75" order="S"/>
                     <bond atomRefs2="a24 a65" order="S"/>
                     <bond atomRefs2="a25 a56" order="S"/>
                     <bond atomRefs2="a25 a52" order="S"/>
                     <bond atomRefs2="a25 a54" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a58" order="S"/>
                     <bond atomRefs2="a26 a78" order="S"/>
                     <bond atomRefs2="a27 a79" order="S"/>
                     <bond atomRefs2="a27 a74" order="S"/>
                     <bond atomRefs2="a27 a72" order="S"/>
                     <bond atomRefs2="a28 a62" order="S"/>
                     <bond atomRefs2="a28 a66" order="S"/>
                     <bond atomRefs2="a28 a69" order="S"/>
                     <bond atomRefs2="a29 a55" order="S"/>
                     <bond atomRefs2="a29 a61" order="S"/>
                     <bond atomRefs2="a29 a75" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a31 a53" order="S"/>
                     <bond atomRefs2="a31 a50" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a67" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a34 a54" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a41 a80" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="81">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="81">-0.000 0.013 0.017 0.015 -0.003 0.007 -0.000 0.002 -0.004 0.013 -0.001 0.002 0.000 0.002 -0.000 0.002 -0.001 -0.001 -0.000 0.000 -0.000 0.010 0.001 0.002 -0.004 0.005 0.002 0.010 -0.000 -0.002 0.003 -0.000 -0.000 0.004 -0.002 0.001 -0.001 0.008 0.003 0.001 -0.001 0.005 0.007 0.013 0.005 0.007 0.003 0.002 0.017 0.003 -0.003 0.004 -0.001 -0.000 0.003 0.008 0.005 -0.001 0.008 -0.001 0.003 0.001 0.001 0.010 -0.001 0.006 -0.000 0.005 0.013 0.008 -0.001 0.003 0.000 -0.000 0.001 0.007 -0.001 -0.006 0.002 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="81">0.000 0.015 0.014 0.010 0.001 0.010 -0.002 0.005 0.001 0.014 -0.005 0.002 0.001 0.003 -0.000 0.003 -0.001 0.000 0.000 0.001 -0.001 0.005 0.001 0.001 -0.004 0.003 0.003 0.005 -0.000 -0.002 0.003 -0.001 0.003 0.005 0.001 0.002 0.000 0.010 -0.003 0.003 0.003 0.094 0.096 0.196 0.055 0.066 0.067 0.015 0.161 0.020 -0.030 0.067 -0.084 0.015 0.060 0.103 0.064 -0.030 0.048 -0.000 0.067 -0.010 0.006 0.133 -0.037 0.056 -0.029 0.047 0.177 0.093 -0.009 0.014 0.000 -0.011 0.006 0.069 -0.040 -0.107 0.022 0.021 0.004</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="81">0.000 1.512 1.287 1.206 -0.390 1.277 0.313 1.492 -0.271 1.516 1.163 0.001 0.000 0.001 -0.000 0.001 -0.000 0.000 0.000 0.000 -0.000 0.076 -0.282 -0.374 0.237 -0.328 -0.186 0.100 0.458 -0.108 -0.377 -0.004 0.002 0.006 0.003 0.002 0.002 0.014 -0.011 0.010 0.010 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="81">0.000 1.540 1.318 1.231 -0.392 1.294 0.311 1.499 -0.275 1.542 1.157 0.005 0.001 0.005 -0.000 0.005 -0.002 0.000 0.000 0.001 -0.001 0.091 -0.281 -0.370 0.229 -0.319 -0.181 0.115 0.457 -0.111 -0.371 -0.005 0.004 0.016 0.001 0.004 0.001 0.032 -0.011 0.014 0.012 0.099 0.103 0.209 0.060 0.073 0.070 0.017 0.178 0.023 -0.033 0.071 -0.086 0.015 0.063 0.110 0.069 -0.031 0.056 -0.001 0.069 -0.009 0.007 0.143 -0.038 0.063 -0.030 0.052 0.190 0.101 -0.010 0.017 0.000 -0.011 0.007 0.075 -0.041 -0.113 0.024 0.022 0.004</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.234</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">1.563</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">8.358</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">10.155</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-426.16527911</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-426.15806230</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-426.16167070</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.6398</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.5951077E-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="-0.06006"
                        xFract="-0.00711611"
                        y3="0.0368"
                        yFract="0.00436019"
                        z3="10.23056"
                        zFract="0.46042124"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="0.0025"
                        xFract="0.00029621"
                        y3="2.17585"
                        yFract="0.25780213"
                        z3="8.49114"
                        zFract="0.38213951"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="0.05785"
                        xFract="0.00685427"
                        y3="0.04325"
                        yFract="0.00512441"
                        z3="6.40199"
                        zFract="0.28811836"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="2.12777"
                        xFract="0.25210545"
                        y3="8.42681"
                        yFract="0.9984372"
                        z3="4.27409"
                        zFract="0.19235329"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="4.21744"
                        xFract="0.49969668"
                        y3="0.01407"
                        yFract="0.00166706"
                        z3="6.39157"
                        zFract="0.28764941"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a12"
                        x3="0.0465"
                        xFract="0.00550948"
                        y3="6.30441"
                        yFract="0.74696801"
                        z3="8.57137"
                        zFract="0.38575023"/>
                  <atom elementType="Mg"
                        id="a13"
                        x3="2.1626"
                        xFract="0.25623223"
                        y3="2.0958"
                        yFract="0.24831754"
                        z3="6.39159"
                        zFract="0.28765032"/>
                  <atom elementType="Mg"
                        id="a14"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a15"
                        x3="6.32577"
                        xFract="0.74949882"
                        y3="0.06516"
                        yFract="0.00772038"
                        z3="8.49947"
                        zFract="0.3825144"/>
                  <atom elementType="Mg"
                        id="a16"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a17"
                        x3="6.32987"
                        xFract="0.7499846"
                        y3="4.19285"
                        yFract="0.49678318"
                        z3="8.47431"
                        zFract="0.38138209"/>
                  <atom elementType="Mg"
                        id="a18"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a19"
                        x3="4.21405"
                        xFract="0.49929502"
                        y3="6.34486"
                        yFract="0.75176066"
                        z3="4.26898"
                        zFract="0.19212331"/>
                  <atom elementType="Mg"
                        id="a20"
                        x3="6.3196"
                        xFract="0.74876777"
                        y3="4.21856"
                        yFract="0.49982938"
                        z3="4.26843"
                        zFract="0.19209856"/>
                  <atom elementType="Mg"
                        id="a21"
                        x3="4.20347"
                        xFract="0.49804147"
                        y3="6.32226"
                        yFract="0.74908294"
                        z3="8.46286"
                        zFract="0.38086679"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="2.18032"
                        xFract="0.25833175"
                        y3="4.11015"
                        yFract="0.4869846"
                        z3="8.71201"
                        zFract="0.39207966"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="4.21613"
                        xFract="0.49954147"
                        y3="4.16884"
                        yFract="0.49393839"
                        z3="6.40992"
                        zFract="0.28847525"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.22159"
                        xFract="0.50018839"
                        y3="2.1681"
                        yFract="0.25688389"
                        z3="8.60964"
                        zFract="0.38747255"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="6.27275"
                        xFract="0.74321682"
                        y3="2.11391"
                        yFract="0.25046327"
                        z3="6.46653"
                        zFract="0.29102295"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="4.21139"
                        xFract="0.49897986"
                        y3="2.10726"
                        yFract="0.24967536"
                        z3="4.20946"
                        zFract="0.18944464"/>
                  <atom elementType="Zn"
                        id="a32"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Zn"
                        id="a33"
                        x3="8.42289"
                        xFract="0.99797275"
                        y3="2.10248"
                        yFract="0.249109"
                        z3="4.2830"
                        zFract="0.19275428"/>
                  <atom elementType="Zn"
                        id="a34"
                        x3="6.30057"
                        xFract="0.74651303"
                        y3="0.02829"
                        yFract="0.0033519"
                        z3="4.28567"
                        zFract="0.19287444"/>
                  <atom elementType="Zn"
                        id="a35"
                        x3="2.20597"
                        xFract="0.26137085"
                        y3="0.03246"
                        yFract="0.00384597"
                        z3="8.5108"
                        zFract="0.3830243"/>
                  <atom elementType="Zn"
                        id="a36"
                        x3="2.12632"
                        xFract="0.25193365"
                        y3="6.29386"
                        yFract="0.74571801"
                        z3="6.46576"
                        zFract="0.2909883"/>
                  <atom elementType="Zn"
                        id="a37"
                        x3="8.43677"
                        xFract="0.9996173"
                        y3="6.35063"
                        yFract="0.75244431"
                        z3="4.27643"
                        zFract="0.1924586"/>
                  <atom elementType="Zn"
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</module>
