<?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">6.3.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">27Jun22 (build Feb 11 2023 09:31:23) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2024-02-27T05:23:16.000</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>
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                  <bond atomRefs2="a37 a65" order="S"/>
                  <bond atomRefs2="a37 a53" order="S"/>
                  <bond atomRefs2="a38 a70" order="S"/>
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                  <bond atomRefs2="a40 a52" order="S"/>
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               <formula concise="HCu10Mg10Ni10O40Zn10">
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2759.510000000007</scalar>
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               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
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               <parameter dictRef="v:potim">
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               <parameter dictRef="v:nelect">
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               <parameter dictRef="v:ldipol">
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               <parameter dictRef="v:idipol">
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               <parameter dictRef="v:lhfone">
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                         dictRef="v:pseudopotential"
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            </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>
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                           y3="4.2200"
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.1100"
                           xFract="0.2500"
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                           x3="0.0000"
                           xFract="0.0000"
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                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           zFract="0.37981998"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.32959"
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                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="6.32959"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="4.2198"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
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                           z3="4.2198"
                           zFract="0.18990999"/>
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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="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="8.4396"
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                           zFract="0.37981998"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.3">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="4.21078"
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                           y3="6.32609"
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                           y3="2.04339"
                           yFract="0.24210782"
                           z3="8.44066"
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                           yFract="0.75095142"
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                           y3="0.00506"
                           yFract="0.00059953"
                           z3="8.42575"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
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                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.74927607"
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                           zFract="0.37954185"/>
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                           y3="6.33079"
                           yFract="0.7500936"
                           z3="4.22106"
                           zFract="0.1899667"/>
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                           xFract="0.49954858"
                           y3="-0.00328"
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                           z3="6.32425"
                           zFract="0.28461971"/>
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                           y3="4.2211"
                           yFract="0.50013033"
                           z3="4.20431"
                           zFract="0.18921287"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24980095"
                           y3="0.00179"
                           yFract="0.00021209"
                           z3="8.42849"
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                           xFract="0.00045853"
                           y3="-0.00207"
                           yFract="-0.00024526"
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                           zFract="0.28472187"/>
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                           xFract="0.75032109"
                           y3="2.12043"
                           yFract="0.25123578"
                           z3="6.33116"
                           zFract="0.28493069"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.50024171"
                           z3="6.33297"
                           zFract="0.28501215"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                           xFract="0.74954858"
                           y3="0.00075"
                           yFract="0.00008886"
                           z3="4.20112"
                           zFract="0.18906931"/>
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                           xFract="0.75776777"
                           y3="4.21715"
                           yFract="0.49966232"
                           z3="8.4570"
                           zFract="0.38060306"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.74998934"
                           y3="4.21863"
                           yFract="0.49983768"
                           z3="4.21354"
                           zFract="0.18962826"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="0.00205"
                           yFract="0.00024289"
                           z3="4.20907"
                           zFract="0.18942709"/>
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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="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.25009597"
                           z3="4.2157"
                           zFract="0.18972547"/>
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                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00175948"
                           y3="2.11491"
                           yFract="0.25058175"
                           z3="8.44674"
                           zFract="0.38014131"/>
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                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.4">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="4.22739"
                           xFract="0.50087559"
                           y3="4.21376"
                           yFract="0.49926066"
                           z3="9.42443"
                           zFract="0.42414176"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2204"
                           xFract="0.50004739"
                           y3="2.10741"
                           yFract="0.24969313"
                           z3="4.21757"
                           zFract="0.18980963"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.33295"
                           xFract="0.75034953"
                           y3="6.32736"
                           yFract="0.7496872"
                           z3="6.33222"
                           zFract="0.2849784"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.23011"
                           xFract="0.50119787"
                           y3="2.06492"
                           yFract="0.24465877"
                           z3="8.44031"
                           zFract="0.37985194"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.10647"
                           xFract="0.24958175"
                           y3="6.33544"
                           yFract="0.75064455"
                           z3="6.32238"
                           zFract="0.28453555"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.33059"
                           xFract="0.75006991"
                           y3="0.00343"
                           yFract="0.0004064"
                           z3="8.43022"
                           zFract="0.37939784"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00785"
                           xFract="-0.00093009"
                           y3="6.32587"
                           yFract="0.74951066"
                           z3="8.43542"
                           zFract="0.37963186"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2192"
                           xFract="0.49990521"
                           y3="6.33053"
                           yFract="0.7500628"
                           z3="4.22065"
                           zFract="0.18994824"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.21742"
                           xFract="0.49969431"
                           y3="-0.00222"
                           yFract="-0.00026303"
                           z3="6.32598"
                           zFract="0.28469757"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11145"
                           xFract="0.2501718"
                           y3="4.22074"
                           yFract="0.50008768"
                           z3="4.20931"
                           zFract="0.18943789"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.10886"
                           xFract="0.24986493"
                           y3="0.00121"
                           yFract="0.00014336"
                           z3="8.43208"
                           zFract="0.37948155"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.00262"
                           xFract="0.00031043"
                           y3="-0.0014"
                           yFract="-0.00016588"
                           z3="6.32751"
                           zFract="0.28476643"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.33183"
                           xFract="0.75021682"
                           y3="2.11706"
                           yFract="0.25083649"
                           z3="6.33065"
                           zFract="0.28490774"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="-0.00856"
                           xFract="-0.00101422"
                           y3="4.22138"
                           yFract="0.50016351"
                           z3="6.33187"
                           zFract="0.28496265"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.32742"
                           xFract="0.74969431"
                           y3="0.00051"
                           yFract="0.00006043"
                           z3="4.20716"
                           zFract="0.18934113"/>
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                           id="a22"
                           x3="6.37437"
                           xFract="0.75525711"
                           y3="4.21807"
                           yFract="0.49977133"
                           z3="8.45138"
                           zFract="0.38035014"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a25"
                           x3="6.32994"
                           xFract="0.74999289"
                           y3="4.21907"
                           yFract="0.49988981"
                           z3="4.21556"
                           zFract="0.18971917"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.11217"
                           xFract="0.25025711"
                           y3="0.00139"
                           yFract="0.00016469"
                           z3="4.21253"
                           zFract="0.18958281"/>
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                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.00016"
                           xFract="-0.00001896"
                           y3="2.11055"
                           yFract="0.25006517"
                           z3="4.21703"
                           zFract="0.18978533"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a32"
                           x3="-0.01005"
                           xFract="-0.00119076"
                           y3="2.11332"
                           yFract="0.25039336"
                           z3="8.44443"
                           zFract="0.38003735"/>
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                           x3="2.05336"
                           xFract="0.2432891"
                           y3="4.2179"
                           yFract="0.49975118"
                           z3="8.42988"
                           zFract="0.37938254"/>
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                           xFract="0.50122512"
                           y3="6.38231"
                           yFract="0.75619787"
                           z3="8.42912"
                           zFract="0.37934833"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.24941825"
                           y3="2.10441"
                           yFract="0.24933768"
                           z3="6.32255"
                           zFract="0.2845432"/>
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                           xFract="0.00001422"
                           y3="6.32907"
                           yFract="0.74988981"
                           z3="4.2098"
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                           xFract="0.7500"
                           y3="2.1100"
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                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50108886"
                           y3="4.21984"
                           yFract="0.49998104"
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                           xFract="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.5">
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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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                           x3="4.23382"
                           xFract="0.50163744"
                           y3="4.20875"
                           yFract="0.49866706"
                           z3="9.46889"
                           zFract="0.42614266"/>
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                           xFract="0.50012204"
                           y3="2.10502"
                           yFract="0.24940995"
                           z3="4.21589"
                           zFract="0.18973402"/>
                     <atom elementType="Ni"
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                           x3="6.33497"
                           xFract="0.75058886"
                           y3="6.32596"
                           yFract="0.74952133"
                           z3="6.33398"
                           zFract="0.28505761"/>
                     <atom elementType="Ni"
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                           x3="4.23713"
                           xFract="0.50202962"
                           y3="2.03348"
                           yFract="0.24093365"
                           z3="8.44028"
                           zFract="0.37985059"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="2.1041"
                           xFract="0.24930095"
                           y3="6.33863"
                           yFract="0.75102251"
                           z3="6.31768"
                           zFract="0.28432403"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.33207"
                           xFract="0.75024526"
                           y3="0.00582"
                           yFract="0.00068957"
                           z3="8.42268"
                           zFract="0.37905851"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.01354"
                           xFract="-0.00160427"
                           y3="6.32432"
                           yFract="0.74932701"
                           z3="8.43205"
                           zFract="0.3794802"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2187"
                           xFract="0.49984597"
                           y3="6.33148"
                           yFract="0.75017536"
                           z3="4.2214"
                           zFract="0.189982"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.21602"
                           xFract="0.49952844"
                           y3="-0.00368"
                           yFract="-0.00043602"
                           z3="6.32211"
                           zFract="0.2845234"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11248"
                           xFract="0.25029384"
                           y3="4.22131"
                           yFract="0.50015521"
                           z3="4.20143"
                           zFract="0.18908326"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.10705"
                           xFract="0.24965047"
                           y3="0.00189"
                           yFract="0.00022393"
                           z3="8.42682"
                           zFract="0.37924482"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.00395"
                           xFract="0.00046801"
                           y3="-0.0027"
                           yFract="-0.00031991"
                           z3="6.32614"
                           zFract="0.28470477"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.33253"
                           xFract="0.75029976"
                           y3="2.12203"
                           yFract="0.25142536"
                           z3="6.33108"
                           zFract="0.28492709"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="-0.0148"
                           xFract="-0.00175355"
                           y3="4.22279"
                           yFract="0.50033057"
                           z3="6.33223"
                           zFract="0.28497885"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3249"
                           xFract="0.74939573"
                           y3="0.00113"
                           yFract="0.00013389"
                           z3="4.19827"
                           zFract="0.18894104"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.40536"
                           xFract="0.75892891"
                           y3="4.21689"
                           yFract="0.49963152"
                           z3="8.46036"
                           zFract="0.38075428"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.33036"
                           xFract="0.75004265"
                           y3="4.21802"
                           yFract="0.4997654"
                           z3="4.21152"
                           zFract="0.18953735"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.11396"
                           xFract="0.25046919"
                           y3="0.00262"
                           yFract="0.00031043"
                           z3="4.2069"
                           zFract="0.18932943"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.00056"
                           xFract="-0.00006635"
                           y3="2.11101"
                           yFract="0.25011967"
                           z3="4.21501"
                           zFract="0.18969442"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.01754"
                           xFract="-0.0020782"
                           y3="2.11424"
                           yFract="0.25050237"
                           z3="8.4484"
                           zFract="0.38021602"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.01539"
                           xFract="0.23879028"
                           y3="4.21687"
                           yFract="0.49962915"
                           z3="8.42242"
                           zFract="0.3790468"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.23769"
                           xFract="0.50209597"
                           y3="6.41808"
                           yFract="0.76043602"
                           z3="8.42124"
                           zFract="0.3789937"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.10188"
                           xFract="0.24903791"
                           y3="2.10077"
                           yFract="0.2489064"
                           z3="6.31725"
                           zFract="0.28430468"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.00013"
                           xFract="0.0000154"
                           y3="6.32826"
                           yFract="0.74979384"
                           z3="4.20244"
                           zFract="0.18912871"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.2358"
                           xFract="0.50187204"
                           y3="4.21975"
                           yFract="0.49997038"
                           z3="6.25038"
                           zFract="0.28129523"/>
                     <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="-0.0197"
                           xFract="-0.00233412"
                           y3="2.11228"
                           yFract="0.25027014"
                           z3="6.33544"
                           zFract="0.28512331"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.11332"
                           xFract="0.25039336"
                           y3="-0.02321"
                           yFract="-0.00275"
                           z3="6.34891"
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                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
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                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
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                     <bond atomRefs2="a41 a65" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="4.24064"
                           xFract="0.5024455"
                           y3="4.20344"
                           yFract="0.49803791"
                           z3="9.51607"
                           zFract="0.42826598"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2217"
                           xFract="0.50020142"
                           y3="2.10249"
                           yFract="0.24911019"
                           z3="4.2141"
                           zFract="0.18965347"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.33712"
                           xFract="0.7508436"
                           y3="6.32448"
                           yFract="0.74934597"
                           z3="6.33586"
                           zFract="0.28514221"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.24458"
                           xFract="0.50291232"
                           y3="2.00013"
                           yFract="0.23698223"
                           z3="8.44024"
                           zFract="0.37984878"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.10157"
                           xFract="0.24900118"
                           y3="6.34202"
                           yFract="0.75142417"
                           z3="6.31269"
                           zFract="0.28409946"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.33365"
                           xFract="0.75043246"
                           y3="0.00836"
                           yFract="0.00099052"
                           z3="8.41468"
                           zFract="0.37869847"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.01958"
                           xFract="-0.00231991"
                           y3="6.32269"
                           yFract="0.74913389"
                           z3="8.42847"
                           zFract="0.37931908"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21818"
                           xFract="0.49978436"
                           y3="6.33248"
                           yFract="0.75029384"
                           z3="4.22219"
                           zFract="0.19001755"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.21454"
                           xFract="0.49935308"
                           y3="-0.00522"
                           yFract="-0.00061848"
                           z3="6.31801"
                           zFract="0.28433888"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11358"
                           xFract="0.25042417"
                           y3="4.22192"
                           yFract="0.50022749"
                           z3="4.19307"
                           zFract="0.18870702"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.10513"
                           xFract="0.24942299"
                           y3="0.00261"
                           yFract="0.00030924"
                           z3="8.42124"
                           zFract="0.3789937"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.00536"
                           xFract="0.00063507"
                           y3="-0.00407"
                           yFract="-0.00048223"
                           z3="6.32468"
                           zFract="0.28463906"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.33328"
                           xFract="0.75038863"
                           y3="2.1273"
                           yFract="0.25204976"
                           z3="6.33153"
                           zFract="0.28494734"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="-0.02142"
                           xFract="-0.00253791"
                           y3="4.22428"
                           yFract="0.50050711"
                           z3="6.3326"
                           zFract="0.2849955"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.32224"
                           xFract="0.74908057"
                           y3="0.00178"
                           yFract="0.0002109"
                           z3="4.18883"
                           zFract="0.1885162"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.43824"
                           xFract="0.76282464"
                           y3="4.21565"
                           yFract="0.4994846"
                           z3="8.46989"
                           zFract="0.38118317"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3308"
                           xFract="0.75009479"
                           y3="4.21691"
                           yFract="0.49963389"
                           z3="4.20724"
                           zFract="0.18934473"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.11585"
                           xFract="0.25069313"
                           y3="0.00392"
                           yFract="0.00046445"
                           z3="4.20092"
                           zFract="0.18906031"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.00098"
                           xFract="-0.00011611"
                           y3="2.1115"
                           yFract="0.25017773"
                           z3="4.21286"
                           zFract="0.18959766"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.02548"
                           xFract="-0.00301896"
                           y3="2.11522"
                           yFract="0.25061848"
                           z3="8.45261"
                           zFract="0.38040549"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.9751"
                           xFract="0.23401659"
                           y3="4.21577"
                           yFract="0.49949882"
                           z3="8.4145"
                           zFract="0.37869037"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.24549"
                           xFract="0.50302014"
                           y3="6.45603"
                           yFract="0.76493246"
                           z3="8.41288"
                           zFract="0.37861746"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.09847"
                           xFract="0.24863389"
                           y3="2.09691"
                           yFract="0.24844905"
                           z3="6.31164"
                           zFract="0.28405221"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.00014"
                           xFract="0.00001659"
                           y3="6.3274"
                           yFract="0.74969194"
                           z3="4.19464"
                           zFract="0.18877768"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.2428"
                           xFract="0.50270142"
                           y3="4.21966"
                           yFract="0.49995972"
                           z3="6.2164"
                           zFract="0.27976598"/>
                     <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="-0.02828"
                           xFract="-0.00335071"
                           y3="2.11351"
                           yFract="0.25041588"
                           z3="6.33813"
                           zFract="0.28524437"/>
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                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.11473"
                           xFract="0.25056043"
                           y3="-0.03323"
                           yFract="-0.0039372"
                           z3="6.35759"
                           zFract="0.28612016"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00475"
                           y3="-0.01866"
                           yFract="-0.0022109"
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                           zFract="0.1915288"/>
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                           xFract="-0.00012322"
                           y3="-0.01314"
                           yFract="-0.00155687"
                           z3="8.45018"
                           zFract="0.38029613"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25702607"
                           y3="2.14483"
                           yFract="0.25412678"
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                           zFract="0.18904545"/>
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                           yFract="0.25060308"
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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="0.50296564"
                           y3="2.10863"
                           yFract="0.24983768"
                           z3="6.30122"
                           zFract="0.28358326"/>
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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="0.74938507"
                           y3="0.00521"
                           yFract="0.0006173"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           y3="0.00605"
                           yFract="0.00071682"
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                           zFract="0.19170927"/>
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                           xFract="0.49997038"
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                           yFract="0.00073578"
                           z3="8.44857"
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                     <bond atomRefs2="a29 a69" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a30 a67" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a31 a70" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a68" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a34 a78" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a81" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="4.24814"
                           xFract="0.50333412"
                           y3="4.19575"
                           yFract="0.49712678"
                           z3="9.55036"
                           zFract="0.42980918"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.22557"
                           xFract="0.50065995"
                           y3="2.09515"
                           yFract="0.24824052"
                           z3="4.21272"
                           zFract="0.18959136"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3370"
                           xFract="0.75082938"
                           y3="6.32811"
                           yFract="0.74977607"
                           z3="6.33631"
                           zFract="0.28516247"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.24597"
                           xFract="0.50307701"
                           y3="1.98826"
                           yFract="0.23557583"
                           z3="8.43725"
                           zFract="0.37971422"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.10222"
                           xFract="0.2490782"
                           y3="6.33508"
                           yFract="0.7506019"
                           z3="6.31541"
                           zFract="0.28422187"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.34648"
                           xFract="0.75195261"
                           y3="0.00941"
                           yFract="0.00111493"
                           z3="8.40081"
                           zFract="0.37807426"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.02404"
                           xFract="-0.00284834"
                           y3="6.33694"
                           yFract="0.75082227"
                           z3="8.42566"
                           zFract="0.37919262"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21875"
                           xFract="0.4998519"
                           y3="6.3394"
                           yFract="0.75111374"
                           z3="4.22532"
                           zFract="0.19015842"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.21771"
                           xFract="0.49972867"
                           y3="-0.00529"
                           yFract="-0.00062678"
                           z3="6.30341"
                           zFract="0.28368182"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11314"
                           xFract="0.25037204"
                           y3="4.22355"
                           yFract="0.50042062"
                           z3="4.1845"
                           zFract="0.18832133"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.09258"
                           xFract="0.24793602"
                           y3="0.00121"
                           yFract="0.00014336"
                           z3="8.41984"
                           zFract="0.37893069"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.00056"
                           xFract="0.00006635"
                           y3="-0.00831"
                           yFract="-0.0009846"
                           z3="6.32515"
                           zFract="0.28466022"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32746"
                           xFract="0.74969905"
                           y3="2.13084"
                           yFract="0.25246919"
                           z3="6.33007"
                           zFract="0.28488164"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="-0.02724"
                           xFract="-0.00322749"
                           y3="4.22982"
                           yFract="0.50116351"
                           z3="6.31871"
                           zFract="0.28437039"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.31532"
                           xFract="0.74826066"
                           y3="0.00353"
                           yFract="0.00041825"
                           z3="4.18441"
                           zFract="0.18831728"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.45683"
                           xFract="0.76502725"
                           y3="4.21706"
                           yFract="0.49965166"
                           z3="8.48725"
                           zFract="0.38196445"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.33767"
                           xFract="0.75090877"
                           y3="4.21328"
                           yFract="0.49920379"
                           z3="4.19389"
                           zFract="0.18874392"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.11824"
                           xFract="0.2509763"
                           y3="0.00625"
                           yFract="0.00074052"
                           z3="4.19214"
                           zFract="0.18866517"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.00418"
                           xFract="-0.00049526"
                           y3="2.11255"
                           yFract="0.25030213"
                           z3="4.21144"
                           zFract="0.18953375"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.03415"
                           xFract="-0.00404621"
                           y3="2.10006"
                           yFract="0.24882227"
                           z3="8.46081"
                           zFract="0.38077453"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.98047"
                           xFract="0.23465284"
                           y3="4.21888"
                           yFract="0.4998673"
                           z3="8.40456"
                           zFract="0.37824302"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.24957"
                           xFract="0.50350355"
                           y3="6.46597"
                           yFract="0.76611019"
                           z3="8.40479"
                           zFract="0.37825338"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.09856"
                           xFract="0.24864455"
                           y3="2.09857"
                           yFract="0.24864573"
                           z3="6.30647"
                           zFract="0.28381953"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.00073"
                           xFract="-0.00008649"
                           y3="6.32576"
                           yFract="0.74949763"
                           z3="4.18769"
                           zFract="0.1884649"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.24718"
                           xFract="0.50322038"
                           y3="4.22064"
                           yFract="0.50007583"
                           z3="6.19598"
                           zFract="0.27884698"/>
                     <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="-0.03233"
                           xFract="-0.00383057"
                           y3="2.11826"
                           yFract="0.25097867"
                           z3="6.34402"
                           zFract="0.28550945"/>
                     <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="2.11481"
                           xFract="0.25056991"
                           y3="-0.0359"
                           yFract="-0.00425355"
                           z3="6.36449"
                           zFract="0.28643069"/>
                     <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="-0.05502"
                           xFract="-0.00651896"
                           y3="-0.02596"
                           yFract="-0.00307583"
                           z3="4.26838"
                           zFract="0.19209631"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.00491"
                           xFract="-0.00058175"
                           y3="-0.01599"
                           yFract="-0.00189455"
                           z3="8.45422"
                           zFract="0.38047795"/>
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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="0.26117417"
                           y3="2.15552"
                           yFract="0.25539336"
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                           zFract="0.18879748"/>
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                           xFract="0.25484005"
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                           yFract="0.2497891"
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                           zFract="0.38260576"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           yFract="0.24945024"
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                           zFract="0.28327813"/>
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                           zFract="0.09495005"/>
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                           yFract="0.50462559"
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                           xFract="0.5000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.10">
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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="0.50366232"
                           y3="4.1929"
                           yFract="0.4967891"
                           z3="9.56305"
                           zFract="0.43038029"/>
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                           xFract="0.50082938"
                           y3="2.09243"
                           yFract="0.24791825"
                           z3="4.21221"
                           zFract="0.18956841"/>
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                           xFract="0.75082346"
                           y3="6.32945"
                           yFract="0.74993483"
                           z3="6.33648"
                           zFract="0.28517012"/>
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                           xFract="0.50313744"
                           y3="1.98387"
                           yFract="0.23505569"
                           z3="8.43615"
                           zFract="0.37966472"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.24910664"
                           y3="6.33252"
                           yFract="0.75029858"
                           z3="6.31641"
                           zFract="0.28426688"/>
                     <atom elementType="Ni"
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                           x3="6.35123"
                           xFract="0.7525154"
                           y3="0.0098"
                           yFract="0.00116114"
                           z3="8.39568"
                           zFract="0.37784338"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="-0.02569"
                           xFract="-0.00304384"
                           y3="6.34221"
                           yFract="0.75144668"
                           z3="8.42462"
                           zFract="0.37914581"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21897"
                           xFract="0.49987796"
                           y3="6.34196"
                           yFract="0.75141706"
                           z3="4.22648"
                           zFract="0.19021062"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.21889"
                           xFract="0.49986848"
                           y3="-0.00532"
                           yFract="-0.00063033"
                           z3="6.29801"
                           zFract="0.28343879"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11298"
                           xFract="0.25035308"
                           y3="4.22416"
                           yFract="0.50049289"
                           z3="4.18133"
                           zFract="0.18817867"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.08794"
                           xFract="0.24738626"
                           y3="0.00069"
                           yFract="0.00008175"
                           z3="8.41932"
                           zFract="0.37890729"/>
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                           id="a16"
                           x3="-0.00122"
                           xFract="-0.00014455"
                           y3="-0.00987"
                           yFract="-0.00116943"
                           z3="6.32532"
                           zFract="0.28466787"/>
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                           id="a17"
                           x3="6.32531"
                           xFract="0.74944431"
                           y3="2.13214"
                           yFract="0.25262322"
                           z3="6.32953"
                           zFract="0.28485734"/>
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                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a19"
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                           xFract="-0.00348223"
                           y3="4.23186"
                           yFract="0.50140521"
                           z3="6.31357"
                           zFract="0.28413906"/>
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                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.31275"
                           xFract="0.74795616"
                           y3="0.00418"
                           yFract="0.00049526"
                           z3="4.18278"
                           zFract="0.18824392"/>
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                           id="a22"
                           x3="6.46371"
                           xFract="0.76584242"
                           y3="4.21759"
                           yFract="0.49971445"
                           z3="8.49368"
                           zFract="0.38225383"/>
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                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a25"
                           x3="6.34022"
                           xFract="0.7512109"
                           y3="4.21193"
                           yFract="0.49904384"
                           z3="4.18895"
                           zFract="0.1885216"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.11913"
                           xFract="0.25108175"
                           y3="0.00712"
                           yFract="0.0008436"
                           z3="4.18889"
                           zFract="0.1885189"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a30"
                           x3="-0.00536"
                           xFract="-0.00063507"
                           y3="2.11294"
                           yFract="0.25034834"
                           z3="4.21092"
                           zFract="0.18951035"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00442773"
                           y3="2.09445"
                           yFract="0.24815758"
                           z3="8.46385"
                           zFract="0.38091134"/>
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                           x3="1.98246"
                           xFract="0.23488863"
                           y3="4.22003"
                           yFract="0.50000355"
                           z3="8.40088"
                           zFract="0.37807741"/>
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                           xFract="0.50368246"
                           y3="6.46965"
                           yFract="0.76654621"
                           z3="8.4018"
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                     <bond atomRefs2="a40 a52" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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>
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                  <atomArray>
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                           x3="4.25686"
                           xFract="0.5043673"
                           y3="4.18731"
                           yFract="0.49612678"
                           z3="9.61261"
                           zFract="0.43261071"/>
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                           x3="4.2281"
                           xFract="0.50095972"
                           y3="2.0891"
                           yFract="0.2475237"
                           z3="4.21101"
                           zFract="0.1895144"/>
                     <atom elementType="Ni"
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                           x3="6.33652"
                           xFract="0.75077251"
                           y3="6.33176"
                           yFract="0.75020853"
                           z3="6.33617"
                           zFract="0.28515617"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.24433"
                           xFract="0.5028827"
                           y3="1.98744"
                           yFract="0.23547867"
                           z3="8.43513"
                           zFract="0.37961881"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.10337"
                           xFract="0.24921445"
                           y3="6.32876"
                           yFract="0.74985308"
                           z3="6.31981"
                           zFract="0.28441989"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.35717"
                           xFract="0.75321919"
                           y3="0.00972"
                           yFract="0.00115166"
                           z3="8.38988"
                           zFract="0.37758236"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.02629"
                           xFract="-0.00311493"
                           y3="6.35057"
                           yFract="0.7524372"
                           z3="8.42565"
                           zFract="0.37919217"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21948"
                           xFract="0.49993839"
                           y3="6.34606"
                           yFract="0.75190284"
                           z3="4.22753"
                           zFract="0.19025788"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.21987"
                           xFract="0.4999846"
                           y3="-0.0049"
                           yFract="-0.00058057"
                           z3="6.2921"
                           zFract="0.28317282"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11336"
                           xFract="0.2503981"
                           y3="4.22561"
                           yFract="0.50066469"
                           z3="4.17663"
                           zFract="0.18796715"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.0815"
                           xFract="0.24662322"
                           y3="-0.00029"
                           yFract="-0.00003436"
                           z3="8.42023"
                           zFract="0.37894824"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.00427"
                           xFract="-0.00050592"
                           y3="-0.01231"
                           yFract="-0.00145853"
                           z3="6.32519"
                           zFract="0.28466202"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32125"
                           xFract="0.74896327"
                           y3="2.13407"
                           yFract="0.2528519"
                           z3="6.32901"
                           zFract="0.28483393"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="-0.03196"
                           xFract="-0.00378673"
                           y3="4.2349"
                           yFract="0.5017654"
                           z3="6.30583"
                           zFract="0.28379073"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.30931"
                           xFract="0.74754858"
                           y3="0.00455"
                           yFract="0.0005391"
                           z3="4.18248"
                           zFract="0.18823042"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.46439"
                           xFract="0.76592299"
                           y3="4.21914"
                           yFract="0.4998981"
                           z3="8.50512"
                           zFract="0.38276868"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34522"
                           xFract="0.75180332"
                           y3="4.20964"
                           yFract="0.49877251"
                           z3="4.17971"
                           zFract="0.18810576"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.11882"
                           xFract="0.25104502"
                           y3="0.00855"
                           yFract="0.00101303"
                           z3="4.1851"
                           zFract="0.18834833"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.00758"
                           xFract="-0.0008981"
                           y3="2.11293"
                           yFract="0.25034716"
                           z3="4.21136"
                           zFract="0.18953015"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.04032"
                           xFract="-0.00477725"
                           y3="2.08517"
                           yFract="0.24705806"
                           z3="8.46864"
                           zFract="0.38112691"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.99446"
                           xFract="0.23631043"
                           y3="4.22206"
                           yFract="0.50024408"
                           z3="8.39674"
                           zFract="0.37789109"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.25175"
                           xFract="0.50376185"
                           y3="6.46574"
                           yFract="0.76608294"
                           z3="8.39933"
                           zFract="0.37800765"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.09867"
                           xFract="0.24865758"
                           y3="2.10062"
                           yFract="0.24888863"
                           z3="6.30287"
                           zFract="0.28365752"/>
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                           x3="-0.0017"
                           xFract="-0.00020142"
                           y3="6.32534"
                           yFract="0.74944787"
                           z3="4.18303"
                           zFract="0.18825518"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.25151"
                           xFract="0.50373341"
                           y3="4.22163"
                           yFract="0.50019313"
                           z3="6.1795"
                           zFract="0.27810531"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="-0.03395"
                           xFract="-0.00402251"
                           y3="2.12251"
                           yFract="0.25148223"
                           z3="6.34849"
                           zFract="0.28571062"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.11359"
                           xFract="0.25042536"
                           y3="-0.03577"
                           yFract="-0.00423815"
                           z3="6.36805"
                           zFract="0.28659091"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00812322"
                           y3="-0.03253"
                           yFract="-0.00385427"
                           z3="4.27832"
                           zFract="0.19254365"/>
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                           xFract="-0.00108531"
                           y3="-0.01742"
                           yFract="-0.00206398"
                           z3="8.45796"
                           zFract="0.38064626"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           xFract="0.26510545"
                           y3="2.16216"
                           yFract="0.25618009"
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                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a21 a57" order="S"/>
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                     <bond atomRefs2="a24 a59" order="S"/>
                     <bond atomRefs2="a25 a77" order="S"/>
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                     <bond atomRefs2="a25 a80" order="S"/>
                     <bond atomRefs2="a25 a75" order="S"/>
                     <bond atomRefs2="a25 a60" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a44" order="S"/>
                     <bond atomRefs2="a26 a46" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a57" order="S"/>
                     <bond atomRefs2="a28 a69" order="S"/>
                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a28 a66" order="S"/>
                     <bond atomRefs2="a28 a49" order="S"/>
                     <bond atomRefs2="a28 a76" order="S"/>
                     <bond atomRefs2="a29 a62" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a29 a69" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a30 a67" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a31 a70" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a68" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a78" order="S"/>
                     <bond atomRefs2="a34 a81" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.14">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.26363"
                           xFract="0.50516943"
                           y3="4.17763"
                           yFract="0.49497986"
                           z3="9.6690"
                           zFract="0.43514851"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.22585"
                           xFract="0.50069313"
                           y3="2.08719"
                           yFract="0.24729739"
                           z3="4.20767"
                           zFract="0.18936409"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.33551"
                           xFract="0.75065284"
                           y3="6.33481"
                           yFract="0.75056991"
                           z3="6.33456"
                           zFract="0.28508371"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.23431"
                           xFract="0.5016955"
                           y3="2.01336"
                           yFract="0.23854976"
                           z3="8.43585"
                           zFract="0.37965122"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.10571"
                           xFract="0.24949171"
                           y3="6.32596"
                           yFract="0.74952133"
                           z3="6.32891"
                           zFract="0.28482943"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.35945"
                           xFract="0.75348934"
                           y3="0.0085"
                           yFract="0.00100711"
                           z3="8.38781"
                           zFract="0.3774892"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.0223"
                           xFract="-0.00264218"
                           y3="6.36051"
                           yFract="0.75361493"
                           z3="8.43474"
                           zFract="0.37960126"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.22025"
                           xFract="0.50002962"
                           y3="6.35177"
                           yFract="0.75257938"
                           z3="4.22638"
                           zFract="0.19020612"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.21772"
                           xFract="0.49972986"
                           y3="-0.00353"
                           yFract="-0.00041825"
                           z3="6.29218"
                           zFract="0.28317642"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11648"
                           xFract="0.25076777"
                           y3="4.22958"
                           yFract="0.50113507"
                           z3="4.1691"
                           zFract="0.18762826"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.07564"
                           xFract="0.24592891"
                           y3="-0.00184"
                           yFract="-0.00021801"
                           z3="8.42485"
                           zFract="0.37915617"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.00878"
                           xFract="-0.00104028"
                           y3="-0.01584"
                           yFract="-0.00187678"
                           z3="6.3235"
                           zFract="0.28458596"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.31401"
                           xFract="0.74810545"
                           y3="2.13795"
                           yFract="0.25331161"
                           z3="6.32957"
                           zFract="0.28485914"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="-0.0347"
                           xFract="-0.00411137"
                           y3="4.23865"
                           yFract="0.50220972"
                           z3="6.2978"
                           zFract="0.28342934"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.30571"
                           xFract="0.74712204"
                           y3="0.00308"
                           yFract="0.00036493"
                           z3="4.1865"
                           zFract="0.18841134"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.44364"
                           xFract="0.76346445"
                           y3="4.2233"
                           yFract="0.500391"
                           z3="8.52777"
                           zFract="0.38378803"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.35572"
                           xFract="0.75304739"
                           y3="4.20559"
                           yFract="0.49829265"
                           z3="4.16162"
                           zFract="0.18729163"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.11328"
                           xFract="0.25038863"
                           y3="0.01114"
                           yFract="0.00131991"
                           z3="4.18252"
                           zFract="0.18823222"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.01192"
                           xFract="-0.00141232"
                           y3="2.11112"
                           yFract="0.2501327"
                           z3="4.21536"
                           zFract="0.18971017"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.0400"
                           xFract="-0.00473934"
                           y3="2.07273"
                           yFract="0.24558412"
                           z3="8.47648"
                           zFract="0.38147975"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.02538"
                           xFract="0.23997393"
                           y3="4.22498"
                           yFract="0.50059005"
                           z3="8.39363"
                           zFract="0.37775113"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.24977"
                           xFract="0.50352725"
                           y3="6.44235"
                           yFract="0.76331161"
                           z3="8.40043"
                           zFract="0.37805716"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.09741"
                           xFract="0.24850829"
                           y3="2.10297"
                           yFract="0.24916706"
                           z3="6.30324"
                           zFract="0.28367417"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.00291"
                           xFract="-0.00034479"
                           y3="6.32899"
                           yFract="0.74988033"
                           z3="4.18428"
                           zFract="0.18831143"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.25783"
                           xFract="0.50448223"
                           y3="4.22263"
                           yFract="0.50031161"
                           z3="6.16553"
                           zFract="0.2774766"/>
                     <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="-0.02993"
                           xFract="-0.00354621"
                           y3="2.12543"
                           yFract="0.2518282"
                           z3="6.34779"
                           zFract="0.28567912"/>
                     <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="2.10817"
                           xFract="0.24978318"
                           y3="-0.02889"
                           yFract="-0.00342299"
                           z3="6.36273"
                           zFract="0.28635149"/>
                     <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"
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                           xFract="-0.00962322"
                           y3="-0.0380"
                           yFract="-0.00450237"
                           z3="4.28196"
                           zFract="0.19270747"/>
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                           id="a48"
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                           xFract="-0.00170853"
                           y3="-0.01514"
                           yFract="-0.00179384"
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                           zFract="0.38081998"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2688827"
                           y3="2.15741"
                           yFract="0.2556173"
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                           xFract="0.25393483"
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                           yFract="0.24819194"
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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="0.50124289"
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                           yFract="0.24996445"
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                           zFract="0.28314491"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.00027133"
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                           xFract="0.50082701"
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                           yFract="0.00277014"
                           z3="8.44474"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
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                           xFract="0.73164218"
                           y3="2.05548"
                           yFract="0.24354028"
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                           zFract="0.19186094"/>
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                           xFract="0.74594076"
                           y3="2.08296"
                           yFract="0.24679621"
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="0.00120498"
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                           yFract="0.74888507"
                           z3="6.40939"
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                     <atom elementType="O"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.12073"
                           xFract="0.25127133"
                           y3="4.25543"
                           yFract="0.50419787"
                           z3="6.30207"
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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="0.50052251"
                           z3="8.53384"
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                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.16">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.26585"
                           xFract="0.50543246"
                           y3="4.17295"
                           yFract="0.49442536"
                           z3="9.70246"
                           zFract="0.43665437"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.22375"
                           xFract="0.50044431"
                           y3="2.08824"
                           yFract="0.2474218"
                           z3="4.20571"
                           zFract="0.18927588"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.33579"
                           xFract="0.75068602"
                           y3="6.33468"
                           yFract="0.7505545"
                           z3="6.33389"
                           zFract="0.28505356"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22916"
                           xFract="0.50108531"
                           y3="2.02459"
                           yFract="0.23988033"
                           z3="8.43793"
                           zFract="0.37974482"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.10618"
                           xFract="0.24954739"
                           y3="6.32818"
                           yFract="0.74978436"
                           z3="6.3321"
                           zFract="0.284973"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.35385"
                           xFract="0.75282583"
                           y3="0.00863"
                           yFract="0.00102251"
                           z3="8.39172"
                           zFract="0.37766517"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.01916"
                           xFract="-0.00227014"
                           y3="6.35843"
                           yFract="0.75336848"
                           z3="8.44139"
                           zFract="0.37990054"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21991"
                           xFract="0.49998934"
                           y3="6.35273"
                           yFract="0.75269313"
                           z3="4.22424"
                           zFract="0.19010981"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.21446"
                           xFract="0.4993436"
                           y3="-0.0030"
                           yFract="-0.00035545"
                           z3="6.29781"
                           zFract="0.28342979"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11939"
                           xFract="0.25111256"
                           y3="4.23192"
                           yFract="0.50141232"
                           z3="4.16671"
                           zFract="0.1875207"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.07798"
                           xFract="0.24620616"
                           y3="-0.00162"
                           yFract="-0.00019194"
                           z3="8.42652"
                           zFract="0.37923132"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.00954"
                           xFract="-0.00113033"
                           y3="-0.01616"
                           yFract="-0.00191469"
                           z3="6.3227"
                           zFract="0.28454995"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.31216"
                           xFract="0.74788626"
                           y3="2.1401"
                           yFract="0.25356635"
                           z3="6.3305"
                           zFract="0.28490099"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="-0.03546"
                           xFract="-0.00420142"
                           y3="4.23869"
                           yFract="0.50221445"
                           z3="6.30047"
                           zFract="0.2835495"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.30503"
                           xFract="0.74704147"
                           y3="0.00165"
                           yFract="0.0001955"
                           z3="4.18895"
                           zFract="0.1885216"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.43244"
                           xFract="0.76213744"
                           y3="4.22531"
                           yFract="0.50062915"
                           z3="8.53772"
                           zFract="0.38423582"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.36068"
                           xFract="0.75363507"
                           y3="4.20395"
                           yFract="0.49809834"
                           z3="4.15474"
                           zFract="0.186982"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10827"
                           xFract="0.24979502"
                           y3="0.01246"
                           yFract="0.0014763"
                           z3="4.18354"
                           zFract="0.18827813"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.01364"
                           xFract="-0.00161611"
                           y3="2.10971"
                           yFract="0.24996564"
                           z3="4.21812"
                           zFract="0.18983438"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.0377"
                           xFract="-0.00446682"
                           y3="2.07375"
                           yFract="0.24570498"
                           z3="8.47928"
                           zFract="0.38160576"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.03379"
                           xFract="0.24097038"
                           y3="4.22493"
                           yFract="0.50058412"
                           z3="8.39453"
                           zFract="0.37779163"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.24894"
                           xFract="0.50342891"
                           y3="6.43213"
                           yFract="0.76210071"
                           z3="8.40334"
                           zFract="0.37818812"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.09481"
                           xFract="0.24820024"
                           y3="2.10317"
                           yFract="0.24919076"
                           z3="6.30475"
                           zFract="0.28374212"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.00325"
                           xFract="-0.00038507"
                           y3="6.33148"
                           yFract="0.75017536"
                           z3="4.18663"
                           zFract="0.18841719"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.26148"
                           xFract="0.50491469"
                           y3="4.22284"
                           yFract="0.50033649"
                           z3="6.15559"
                           zFract="0.27702925"/>
                     <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="-0.02857"
                           xFract="-0.00338507"
                           y3="2.12555"
                           yFract="0.25184242"
                           z3="6.34365"
                           zFract="0.2854928"/>
                     <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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                           xFract="0.24938152"
                           y3="-0.02568"
                           yFract="-0.00304265"
                           z3="6.35903"
                           zFract="0.28618497"/>
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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="-0.08704"
                           xFract="-0.0103128"
                           y3="-0.03938"
                           yFract="-0.00466588"
                           z3="4.28115"
                           zFract="0.19267102"/>
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                           x3="-0.01602"
                           xFract="-0.0018981"
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                           yFract="-0.00161019"
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                           z3="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.17">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.50557464"
                           y3="4.16668"
                           yFract="0.49368246"
                           z3="9.75746"
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                           xFract="0.49991351"
                           y3="2.09291"
                           yFract="0.24797512"
                           z3="4.2025"
                           zFract="0.18913141"/>
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                           xFract="0.75088033"
                           y3="6.33186"
                           yFract="0.75022038"
                           z3="6.33314"
                           zFract="0.2850198"/>
                     <atom elementType="Ni"
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                           x3="4.22175"
                           xFract="0.50020735"
                           y3="2.03745"
                           yFract="0.24140403"
                           z3="8.44359"
                           zFract="0.37999955"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.10573"
                           xFract="0.24949408"
                           y3="6.33708"
                           yFract="0.75083886"
                           z3="6.33435"
                           zFract="0.28507426"/>
                     <atom elementType="Ni"
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                           x3="6.33521"
                           xFract="0.7506173"
                           y3="0.01002"
                           yFract="0.0011872"
                           z3="8.40512"
                           zFract="0.37826823"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.01296"
                           xFract="-0.00153555"
                           y3="6.34418"
                           yFract="0.75168009"
                           z3="8.45405"
                           zFract="0.3804703"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21827"
                           xFract="0.49979502"
                           y3="6.35103"
                           yFract="0.75249171"
                           z3="4.21873"
                           zFract="0.18986184"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.20642"
                           xFract="0.498391"
                           y3="-0.00251"
                           yFract="-0.00029739"
                           z3="6.31463"
                           zFract="0.28418677"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1256"
                           xFract="0.25184834"
                           y3="4.23576"
                           yFract="0.5018673"
                           z3="4.1656"
                           zFract="0.18747075"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.08969"
                           xFract="0.2475936"
                           y3="0.0003"
                           yFract="0.00003555"
                           z3="8.42782"
                           zFract="0.37928983"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.00817"
                           xFract="-0.00096801"
                           y3="-0.01428"
                           yFract="-0.00169194"
                           z3="6.32167"
                           zFract="0.2845036"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.31243"
                           xFract="0.74791825"
                           y3="2.14343"
                           yFract="0.2539609"
                           z3="6.33283"
                           zFract="0.28500585"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="-0.03554"
                           xFract="-0.0042109"
                           y3="4.2358"
                           yFract="0.50187204"
                           z3="6.31492"
                           zFract="0.28419982"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a21"
                           x3="6.3059"
                           xFract="0.74714455"
                           y3="-0.00146"
                           yFract="-0.00017299"
                           z3="4.19308"
                           zFract="0.18870747"/>
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                           id="a22"
                           x3="6.41552"
                           xFract="0.7601327"
                           y3="4.22799"
                           yFract="0.50094668"
                           z3="8.54935"
                           zFract="0.38475923"/>
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                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3671"
                           xFract="0.75439573"
                           y3="4.2023"
                           yFract="0.49790284"
                           z3="4.14863"
                           zFract="0.18670702"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.0977"
                           xFract="0.24854265"
                           y3="0.01434"
                           yFract="0.00169905"
                           z3="4.18866"
                           zFract="0.18850855"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.01533"
                           xFract="-0.00181635"
                           y3="2.10696"
                           yFract="0.24963981"
                           z3="4.22318"
                           zFract="0.19006211"/>
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                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a32"
                           x3="-0.03108"
                           xFract="-0.00368246"
                           y3="2.08682"
                           yFract="0.24725355"
                           z3="8.48138"
                           zFract="0.38170027"/>
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                           id="a33"
                           x3="2.03413"
                           xFract="0.24101066"
                           y3="4.22241"
                           yFract="0.50028555"
                           z3="8.39976"
                           zFract="0.378027"/>
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                           x3="4.24802"
                           xFract="0.50331991"
                           y3="6.42028"
                           yFract="0.76069668"
                           z3="8.41117"
                           zFract="0.3785405"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           xFract="0.24739929"
                           y3="2.10186"
                           yFract="0.24903555"
                           z3="6.3090"
                           zFract="0.28393339"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.00328"
                           xFract="-0.00038863"
                           y3="6.33602"
                           yFract="0.75071327"
                           z3="4.19269"
                           zFract="0.18868992"/>
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                           id="a39"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="4.26732"
                           xFract="0.50560664"
                           y3="4.22268"
                           yFract="0.50031754"
                           z3="6.1370"
                           zFract="0.27619262"/>
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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="-0.02771"
                           xFract="-0.00328318"
                           y3="2.12358"
                           yFract="0.251609"
                           z3="6.33179"
                           zFract="0.28495905"/>
                     <atom elementType="O"
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
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                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
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                     <bond atomRefs2="a41 a77" order="S"/>
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                     <bond atomRefs2="a41 a65" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.19">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="4.26477"
                           xFract="0.5053045"
                           y3="4.16377"
                           yFract="0.49333768"
                           z3="9.78955"
                           zFract="0.44057381"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.22091"
                           xFract="0.50010782"
                           y3="2.0925"
                           yFract="0.24792654"
                           z3="4.20263"
                           zFract="0.18913726"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.33831"
                           xFract="0.7509846"
                           y3="6.33086"
                           yFract="0.7501019"
                           z3="6.33293"
                           zFract="0.28501035"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2199"
                           xFract="0.49998815"
                           y3="2.04286"
                           yFract="0.24204502"
                           z3="8.44906"
                           zFract="0.38024572"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.10547"
                           xFract="0.24946327"
                           y3="6.33962"
                           yFract="0.75113981"
                           z3="6.33403"
                           zFract="0.28505986"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.32761"
                           xFract="0.74971682"
                           y3="0.01176"
                           yFract="0.00139336"
                           z3="8.41065"
                           zFract="0.3785171"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.01065"
                           xFract="-0.00126185"
                           y3="6.33611"
                           yFract="0.75072393"
                           z3="8.45897"
                           zFract="0.38069172"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21755"
                           xFract="0.49970972"
                           y3="6.35129"
                           yFract="0.75252251"
                           z3="4.21732"
                           zFract="0.18979838"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.20467"
                           xFract="0.49818365"
                           y3="-0.00166"
                           yFract="-0.00019668"
                           z3="6.31708"
                           zFract="0.28429703"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12756"
                           xFract="0.25208057"
                           y3="4.23778"
                           yFract="0.50210664"
                           z3="4.1694"
                           zFract="0.18764176"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.09565"
                           xFract="0.24829976"
                           y3="0.00212"
                           yFract="0.00025118"
                           z3="8.42771"
                           zFract="0.37928488"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.01078"
                           xFract="-0.00127725"
                           y3="-0.01205"
                           yFract="-0.00142773"
                           z3="6.32622"
                           zFract="0.28470837"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.31193"
                           xFract="0.747859"
                           y3="2.14311"
                           yFract="0.25392299"
                           z3="6.33305"
                           zFract="0.28501575"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="-0.03433"
                           xFract="-0.00406754"
                           y3="4.23452"
                           yFract="0.50172038"
                           z3="6.32336"
                           zFract="0.28457966"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.30309"
                           xFract="0.74681161"
                           y3="-0.00227"
                           yFract="-0.00026896"
                           z3="4.1960"
                           zFract="0.18883888"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.40954"
                           xFract="0.75942417"
                           y3="4.22899"
                           yFract="0.50106517"
                           z3="8.55505"
                           zFract="0.38501575"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.37286"
                           xFract="0.7550782"
                           y3="4.20116"
                           yFract="0.49776777"
                           z3="4.14845"
                           zFract="0.18669892"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09114"
                           xFract="0.2477654"
                           y3="0.01679"
                           yFract="0.00198934"
                           z3="4.19157"
                           zFract="0.18863951"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.01589"
                           xFract="-0.0018827"
                           y3="2.10694"
                           yFract="0.24963744"
                           z3="4.22339"
                           zFract="0.19007156"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.02886"
                           xFract="-0.00341943"
                           y3="2.09581"
                           yFract="0.24831872"
                           z3="8.48154"
                           zFract="0.38170747"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.03518"
                           xFract="0.24113507"
                           y3="4.22062"
                           yFract="0.50007346"
                           z3="8.40492"
                           zFract="0.37825923"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.24821"
                           xFract="0.50334242"
                           y3="6.41064"
                           yFract="0.7595545"
                           z3="8.41894"
                           zFract="0.37889019"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.08476"
                           xFract="0.24700948"
                           y3="2.10355"
                           yFract="0.24923578"
                           z3="6.31082"
                           zFract="0.2840153"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.00338"
                           xFract="-0.00040047"
                           y3="6.33594"
                           yFract="0.75070379"
                           z3="4.19721"
                           zFract="0.18889334"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.2684"
                           xFract="0.5057346"
                           y3="4.22227"
                           yFract="0.50026896"
                           z3="6.13041"
                           zFract="0.27589604"/>
                     <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="-0.02957"
                           xFract="-0.00350355"
                           y3="2.12298"
                           yFract="0.25153791"
                           z3="6.32338"
                           zFract="0.28458056"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.09691"
                           xFract="0.24844905"
                           y3="-0.01916"
                           yFract="-0.00227014"
                           z3="6.35256"
                           zFract="0.28589379"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.0116019"
                           y3="-0.0374"
                           yFract="-0.00443128"
                           z3="4.27164"
                           zFract="0.19224302"/>
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                           xFract="-0.00203081"
                           y3="-0.00911"
                           yFract="-0.00107938"
                           z3="8.46763"
                           zFract="0.38108146"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.26813389"
                           y3="2.12793"
                           yFract="0.25212441"
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                           xFract="0.25121445"
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                           yFract="0.24904265"
                           z3="8.51086"
                           zFract="0.383027"/>
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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="0.4999218"
                           y3="2.12656"
                           yFract="0.25196209"
                           z3="6.30175"
                           zFract="0.28360711"/>
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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="0.74887204"
                           y3="0.00643"
                           yFract="0.00076185"
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                           zFract="0.28585554"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50595024"
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                           yFract="-0.0004763"
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                           xFract="0.50193128"
                           y3="0.01554"
                           yFract="0.00184123"
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                           zFract="0.3789685"/>
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                           xFract="0.7500"
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                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a68" order="S"/>
                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a78" order="S"/>
                     <bond atomRefs2="a34 a81" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.21">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.26375"
                           xFract="0.50518365"
                           y3="4.16321"
                           yFract="0.49327133"
                           z3="9.80183"
                           zFract="0.44112646"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.22192"
                           xFract="0.50022749"
                           y3="2.09156"
                           yFract="0.24781517"
                           z3="4.20318"
                           zFract="0.18916202"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.33839"
                           xFract="0.75099408"
                           y3="6.33086"
                           yFract="0.7501019"
                           z3="6.33297"
                           zFract="0.28501215"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22044"
                           xFract="0.50005213"
                           y3="2.04307"
                           yFract="0.24206991"
                           z3="8.45066"
                           zFract="0.38031773"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.10542"
                           xFract="0.24945735"
                           y3="6.33932"
                           yFract="0.75110427"
                           z3="6.33357"
                           zFract="0.28503915"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3275"
                           xFract="0.74970379"
                           y3="0.01232"
                           yFract="0.00145972"
                           z3="8.41073"
                           zFract="0.3785207"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.01081"
                           xFract="-0.00128081"
                           y3="6.33519"
                           yFract="0.75061493"
                           z3="8.45885"
                           zFract="0.38068632"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2175"
                           xFract="0.49970379"
                           y3="6.35169"
                           yFract="0.75256991"
                           z3="4.2177"
                           zFract="0.18981548"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2052"
                           xFract="0.49824645"
                           y3="-0.00142"
                           yFract="-0.00016825"
                           z3="6.31526"
                           zFract="0.28421512"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12737"
                           xFract="0.25205806"
                           y3="4.23796"
                           yFract="0.50212796"
                           z3="4.17117"
                           zFract="0.18772142"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.0962"
                           xFract="0.24836493"
                           y3="0.00255"
                           yFract="0.00030213"
                           z3="8.42741"
                           zFract="0.37927138"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.01218"
                           xFract="-0.00144313"
                           y3="-0.01141"
                           yFract="-0.0013519"
                           z3="6.32837"
                           zFract="0.28480513"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.31162"
                           xFract="0.74782227"
                           y3="2.14246"
                           yFract="0.25384597"
                           z3="6.33276"
                           zFract="0.2850027"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="-0.03377"
                           xFract="-0.00400118"
                           y3="4.2345"
                           yFract="0.50171801"
                           z3="6.32447"
                           zFract="0.28462961"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.30174"
                           xFract="0.74665166"
                           y3="-0.00212"
                           yFract="-0.00025118"
                           z3="4.19647"
                           zFract="0.18886004"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.40968"
                           xFract="0.75944076"
                           y3="4.22894"
                           yFract="0.50105924"
                           z3="8.55567"
                           zFract="0.38504365"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.37429"
                           xFract="0.75524763"
                           y3="4.20091"
                           yFract="0.49773815"
                           z3="4.1495"
                           zFract="0.18674617"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09006"
                           xFract="0.24763744"
                           y3="0.01757"
                           yFract="0.00208175"
                           z3="4.19199"
                           zFract="0.18865842"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.01583"
                           xFract="-0.00187559"
                           y3="2.10743"
                           yFract="0.2496955"
                           z3="4.22251"
                           zFract="0.19003195"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.02912"
                           xFract="-0.00345024"
                           y3="2.09738"
                           yFract="0.24850474"
                           z3="8.48122"
                           zFract="0.38169307"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.0358"
                           xFract="0.24120853"
                           y3="4.2203"
                           yFract="0.50003555"
                           z3="8.40649"
                           zFract="0.37832988"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.24847"
                           xFract="0.50337322"
                           y3="6.40839"
                           yFract="0.75928791"
                           z3="8.42119"
                           zFract="0.37899145"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.08455"
                           xFract="0.2469846"
                           y3="2.10446"
                           yFract="0.2493436"
                           z3="6.31086"
                           zFract="0.2840171"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.00343"
                           xFract="-0.0004064"
                           y3="6.33519"
                           yFract="0.75061493"
                           z3="4.19813"
                           zFract="0.18893474"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.2681"
                           xFract="0.50569905"
                           y3="4.2221"
                           yFract="0.50024882"
                           z3="6.13081"
                           zFract="0.27591404"/>
                     <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="-0.03054"
                           xFract="-0.00361848"
                           y3="2.12308"
                           yFract="0.25154976"
                           z3="6.32174"
                           zFract="0.28450675"/>
                     <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="2.09694"
                           xFract="0.24845261"
                           y3="-0.01878"
                           yFract="-0.00222512"
                           z3="6.3540"
                           zFract="0.2859586"/>
                     <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="-0.0984"
                           xFract="-0.01165877"
                           y3="-0.03661"
                           yFract="-0.00433768"
                           z3="4.27089"
                           zFract="0.19220927"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.01734"
                           xFract="-0.0020545"
                           y3="-0.00884"
                           yFract="-0.00104739"
                           z3="8.46773"
                           zFract="0.38108596"/>
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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="0.26758531"
                           y3="2.12616"
                           yFract="0.25191469"
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                           zFract="0.18837804"/>
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           xFract="0.49996327"
                           y3="2.12576"
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                           zFract="0.28364266"/>
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                           xFract="0.7500"
                           y3="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               </molecule>
               <molecule id="calculation.position.22">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.50480213"
                           y3="4.16146"
                           yFract="0.49306398"
                           z3="9.83973"
                           zFract="0.44283213"/>
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                           xFract="0.50060782"
                           y3="2.08862"
                           yFract="0.24746682"
                           z3="4.20491"
                           zFract="0.18923987"/>
                     <atom elementType="Ni"
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                           x3="6.33866"
                           xFract="0.75102607"
                           y3="6.33088"
                           yFract="0.75010427"
                           z3="6.33309"
                           zFract="0.28501755"/>
                     <atom elementType="Ni"
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                           x3="4.22209"
                           xFract="0.50024763"
                           y3="2.04382"
                           yFract="0.24215877"
                           z3="8.45572"
                           zFract="0.38054545"/>
                     <atom elementType="Ni"
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="2.10529"
                           xFract="0.24944194"
                           y3="6.33841"
                           yFract="0.75099645"
                           z3="6.33213"
                           zFract="0.28497435"/>
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                           x3="6.32704"
                           xFract="0.74964929"
                           y3="0.01408"
                           yFract="0.00166825"
                           z3="8.41107"
                           zFract="0.378536"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.01123"
                           xFract="-0.00133057"
                           y3="6.3322"
                           yFract="0.75026066"
                           z3="8.45858"
                           zFract="0.38067417"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21732"
                           xFract="0.49968246"
                           y3="6.35291"
                           yFract="0.75271445"
                           z3="4.21883"
                           zFract="0.18986634"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.20685"
                           xFract="0.49844194"
                           y3="-0.00065"
                           yFract="-0.00007701"
                           z3="6.30964"
                           zFract="0.2839622"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12684"
                           xFract="0.25199526"
                           y3="4.23857"
                           yFract="0.50220024"
                           z3="4.17678"
                           zFract="0.1879739"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.09802"
                           xFract="0.24858057"
                           y3="0.00392"
                           yFract="0.00046445"
                           z3="8.42645"
                           zFract="0.37922817"/>
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                           id="a16"
                           x3="-0.01655"
                           xFract="-0.0019609"
                           y3="-0.0094"
                           yFract="-0.00111374"
                           z3="6.33515"
                           zFract="0.28511026"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.31064"
                           xFract="0.74770616"
                           y3="2.14043"
                           yFract="0.25360545"
                           z3="6.33189"
                           zFract="0.28496355"/>
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                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00379265"
                           y3="4.23439"
                           yFract="0.50170498"
                           z3="6.32809"
                           zFract="0.28479253"/>
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                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="6.29749"
                           xFract="0.7461481"
                           y3="-0.00166"
                           yFract="-0.00019668"
                           z3="4.19797"
                           zFract="0.18892754"/>
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                           id="a22"
                           x3="6.41002"
                           xFract="0.75948104"
                           y3="4.22879"
                           yFract="0.50104147"
                           z3="8.5577"
                           zFract="0.38513501"/>
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                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.37882"
                           xFract="0.75578436"
                           y3="4.20014"
                           yFract="0.49764692"
                           z3="4.15274"
                           zFract="0.18689199"/>
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                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.08661"
                           xFract="0.24722867"
                           y3="0.02006"
                           yFract="0.00237678"
                           z3="4.19333"
                           zFract="0.18871872"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.01565"
                           xFract="-0.00185427"
                           y3="2.10894"
                           yFract="0.24987441"
                           z3="4.21981"
                           zFract="0.18991044"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a32"
                           x3="-0.02989"
                           xFract="-0.00354147"
                           y3="2.10243"
                           yFract="0.24910308"
                           z3="8.48024"
                           zFract="0.38164896"/>
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                           x3="2.03772"
                           xFract="0.24143602"
                           y3="4.21926"
                           yFract="0.49991232"
                           z3="8.41146"
                           zFract="0.37855356"/>
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                           xFract="0.50347156"
                           y3="6.40122"
                           yFract="0.75843839"
                           z3="8.4283"
                           zFract="0.37931143"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.08382"
                           xFract="0.2468981"
                           y3="2.10734"
                           yFract="0.24968483"
                           z3="6.31099"
                           zFract="0.28402295"/>
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                           xFract="-0.00042773"
                           y3="6.33285"
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                     <bond atomRefs2="a37 a50" order="S"/>
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                     <bond atomRefs2="a40 a52" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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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                           x3="4.25751"
                           xFract="0.50444431"
                           y3="4.15982"
                           yFract="0.49286967"
                           z3="9.87512"
                           zFract="0.44442484"/>
                     <atom elementType="Ni"
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                           x3="4.22814"
                           xFract="0.50096445"
                           y3="2.08587"
                           yFract="0.247141"
                           z3="4.20652"
                           zFract="0.18931233"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.33892"
                           xFract="0.75105687"
                           y3="6.33089"
                           yFract="0.75010545"
                           z3="6.3332"
                           zFract="0.2850225"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22363"
                           xFract="0.50043009"
                           y3="2.04452"
                           yFract="0.24224171"
                           z3="8.46045"
                           zFract="0.38075833"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.10516"
                           xFract="0.24942654"
                           y3="6.33756"
                           yFract="0.75089573"
                           z3="6.33078"
                           zFract="0.28491359"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3266"
                           xFract="0.74959716"
                           y3="0.01573"
                           yFract="0.00186374"
                           z3="8.41138"
                           zFract="0.37854995"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.01162"
                           xFract="-0.00137678"
                           y3="6.32941"
                           yFract="0.74993009"
                           z3="8.45832"
                           zFract="0.38066247"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21716"
                           xFract="0.49966351"
                           y3="6.35406"
                           yFract="0.75285071"
                           z3="4.21989"
                           zFract="0.18991404"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.20839"
                           xFract="0.49862441"
                           y3="0.00007"
                           yFract="0.00000829"
                           z3="6.30438"
                           zFract="0.28372547"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12634"
                           xFract="0.25193602"
                           y3="4.23914"
                           yFract="0.50226777"
                           z3="4.18201"
                           zFract="0.18820927"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.09972"
                           xFract="0.24878199"
                           y3="0.00521"
                           yFract="0.0006173"
                           z3="8.42556"
                           zFract="0.37918812"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.02064"
                           xFract="-0.0024455"
                           y3="-0.00753"
                           yFract="-0.00089218"
                           z3="6.34147"
                           zFract="0.28539469"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.30973"
                           xFract="0.74759834"
                           y3="2.13853"
                           yFract="0.25338033"
                           z3="6.33107"
                           zFract="0.28492664"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="-0.03037"
                           xFract="-0.00359834"
                           y3="4.23429"
                           yFract="0.50169313"
                           z3="6.33147"
                           zFract="0.28494464"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.29352"
                           xFract="0.74567773"
                           y3="-0.00123"
                           yFract="-0.00014573"
                           z3="4.19938"
                           zFract="0.188991"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.41035"
                           xFract="0.75952014"
                           y3="4.22865"
                           yFract="0.50102488"
                           z3="8.55958"
                           zFract="0.38521962"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.38305"
                           xFract="0.75628555"
                           y3="4.19942"
                           yFract="0.49756161"
                           z3="4.15577"
                           zFract="0.18702835"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.08338"
                           xFract="0.24684597"
                           y3="0.02238"
                           yFract="0.00265166"
                           z3="4.19458"
                           zFract="0.18877498"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.01548"
                           xFract="-0.00183412"
                           y3="2.11035"
                           yFract="0.25004147"
                           z3="4.21728"
                           zFract="0.18979658"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.03062"
                           xFract="-0.00362796"
                           y3="2.10715"
                           yFract="0.24966232"
                           z3="8.47932"
                           zFract="0.38160756"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.03951"
                           xFract="0.2416481"
                           y3="4.21829"
                           yFract="0.49979739"
                           z3="8.4161"
                           zFract="0.37876238"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.25007"
                           xFract="0.5035628"
                           y3="6.39453"
                           yFract="0.75764573"
                           z3="8.43494"
                           zFract="0.37961026"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.08314"
                           xFract="0.24681754"
                           y3="2.11004"
                           yFract="0.25000474"
                           z3="6.31111"
                           zFract="0.28402835"/>
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                           id="a38"
                           x3="-0.00378"
                           xFract="-0.00044787"
                           y3="6.33067"
                           yFract="0.75007938"
                           z3="4.20383"
                           zFract="0.18919127"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a41"
                           x3="4.26626"
                           xFract="0.50548104"
                           y3="4.22105"
                           yFract="0.50012441"
                           z3="6.13297"
                           zFract="0.27601125"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="-0.03644"
                           xFract="-0.00431754"
                           y3="2.12367"
                           yFract="0.25161967"
                           z3="6.3116"
                           zFract="0.28405041"/>
                     <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="2.09709"
                           xFract="0.24847038"
                           y3="-0.01641"
                           yFract="-0.00194431"
                           z3="6.36268"
                           zFract="0.28634923"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.01201422"
                           y3="-0.03183"
                           yFract="-0.00377133"
                           z3="4.26622"
                           zFract="0.1919991"/>
                     <atom elementType="O"
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                           xFract="-0.00220142"
                           y3="-0.00715"
                           yFract="-0.00084716"
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                           zFract="0.38111521"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           xFract="0.26422986"
                           y3="2.11518"
                           yFract="0.25061374"
                           z3="4.18559"
                           zFract="0.18837039"/>
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                           x3="2.11809"
                           xFract="0.25095853"
                           y3="2.11051"
                           yFract="0.25006043"
                           z3="8.51017"
                           zFract="0.38299595"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.50020735"
                           y3="2.12102"
                           yFract="0.25130569"
                           z3="6.30742"
                           zFract="0.28386229"/>
                     <atom elementType="O"
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                           x3="6.3300"
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                     <bond atomRefs2="a25 a80" order="S"/>
                     <bond atomRefs2="a25 a75" order="S"/>
                     <bond atomRefs2="a25 a60" order="S"/>
                     <bond atomRefs2="a26 a44" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a46" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a69" order="S"/>
                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a28 a66" order="S"/>
                     <bond atomRefs2="a28 a49" order="S"/>
                     <bond atomRefs2="a28 a76" order="S"/>
                     <bond atomRefs2="a29 a62" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a29 a69" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a30 a67" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a31 a70" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a68" order="S"/>
                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a78" order="S"/>
                     <bond atomRefs2="a34 a81" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.26">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.25434"
                           xFract="0.50406872"
                           y3="4.15999"
                           yFract="0.49288981"
                           z3="9.90236"
                           zFract="0.44565077"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.21725"
                           xFract="0.49967417"
                           y3="2.08761"
                           yFract="0.24734716"
                           z3="4.20594"
                           zFract="0.18928623"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.33772"
                           xFract="0.75091469"
                           y3="6.32958"
                           yFract="0.74995024"
                           z3="6.33369"
                           zFract="0.28504455"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2272"
                           xFract="0.50085308"
                           y3="2.04313"
                           yFract="0.24207701"
                           z3="8.46524"
                           zFract="0.3809739"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.10498"
                           xFract="0.24940521"
                           y3="6.3406"
                           yFract="0.75125592"
                           z3="6.33279"
                           zFract="0.28500405"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.32877"
                           xFract="0.74985427"
                           y3="0.01637"
                           yFract="0.00193957"
                           z3="8.40881"
                           zFract="0.37843429"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.01424"
                           xFract="-0.0016872"
                           y3="6.33455"
                           yFract="0.7505391"
                           z3="8.45349"
                           zFract="0.38044509"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21643"
                           xFract="0.49957701"
                           y3="6.35278"
                           yFract="0.75269905"
                           z3="4.22281"
                           zFract="0.19004545"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.20621"
                           xFract="0.49836611"
                           y3="-0.00183"
                           yFract="-0.00021682"
                           z3="6.30515"
                           zFract="0.28376013"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12551"
                           xFract="0.25183768"
                           y3="4.23754"
                           yFract="0.5020782"
                           z3="4.18114"
                           zFract="0.18817012"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.09799"
                           xFract="0.24857701"
                           y3="0.00426"
                           yFract="0.00050474"
                           z3="8.42392"
                           zFract="0.37911431"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.02098"
                           xFract="-0.00248578"
                           y3="-0.00714"
                           yFract="-0.00084597"
                           z3="6.34068"
                           zFract="0.28535914"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.30951"
                           xFract="0.74757227"
                           y3="2.14046"
                           yFract="0.253609"
                           z3="6.33161"
                           zFract="0.28495095"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="-0.02925"
                           xFract="-0.00346564"
                           y3="4.23465"
                           yFract="0.50173578"
                           z3="6.32772"
                           zFract="0.28477588"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.29662"
                           xFract="0.74604502"
                           y3="-0.00142"
                           yFract="-0.00016825"
                           z3="4.19592"
                           zFract="0.18883528"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.40841"
                           xFract="0.75929028"
                           y3="4.22757"
                           yFract="0.50089692"
                           z3="8.56221"
                           zFract="0.38533798"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.38212"
                           xFract="0.75617536"
                           y3="4.19885"
                           yFract="0.49749408"
                           z3="4.15977"
                           zFract="0.18720837"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.08305"
                           xFract="0.24680687"
                           y3="0.02312"
                           yFract="0.00273934"
                           z3="4.19542"
                           zFract="0.18881278"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.01524"
                           xFract="-0.00180569"
                           y3="2.1113"
                           yFract="0.25015403"
                           z3="4.21352"
                           zFract="0.18962736"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.03421"
                           xFract="-0.00405332"
                           y3="2.10389"
                           yFract="0.24927607"
                           z3="8.47714"
                           zFract="0.38150945"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.04322"
                           xFract="0.24208768"
                           y3="4.21912"
                           yFract="0.49989573"
                           z3="8.42237"
                           zFract="0.37904455"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.25078"
                           xFract="0.50364692"
                           y3="6.39558"
                           yFract="0.75777014"
                           z3="8.44053"
                           zFract="0.37986184"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.08516"
                           xFract="0.24705687"
                           y3="2.10897"
                           yFract="0.24987796"
                           z3="6.30984"
                           zFract="0.2839712"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.00465"
                           xFract="-0.00055095"
                           y3="6.33208"
                           yFract="0.75024645"
                           z3="4.20265"
                           zFract="0.18913816"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.27232"
                           xFract="0.50619905"
                           y3="4.22028"
                           yFract="0.50003318"
                           z3="6.13799"
                           zFract="0.27623717"/>
                     <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="-0.03671"
                           xFract="-0.00434953"
                           y3="2.12408"
                           yFract="0.25166825"
                           z3="6.31529"
                           zFract="0.28421647"/>
                     <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="2.09604"
                           xFract="0.24834597"
                           y3="-0.01653"
                           yFract="-0.00195853"
                           z3="6.36697"
                           zFract="0.2865423"/>
                     <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="-0.10536"
                           xFract="-0.01248341"
                           y3="-0.03116"
                           yFract="-0.00369194"
                           z3="4.27107"
                           zFract="0.19221737"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.0200"
                           xFract="-0.00236967"
                           y3="-0.00607"
                           yFract="-0.00071919"
                           z3="8.46895"
                           zFract="0.38114086"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.26438744"
                           y3="2.11664"
                           yFract="0.25078673"
                           z3="4.18863"
                           zFract="0.1885072"/>
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                           xFract="0.25125474"
                           y3="2.11537"
                           yFract="0.25063626"
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                           zFract="0.38306751"/>
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           xFract="0.50043602"
                           y3="2.12092"
                           yFract="0.25129384"
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                           xFract="0.7500"
                           y3="0.0000"
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                           zFract="0.09495005"/>
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                           y3="0.00876"
                           yFract="0.00103791"
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                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.00227962"
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                           yFract="0.2500"
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                           xFract="0.73406161"
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                           yFract="0.24675118"
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                           xFract="0.74600355"
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                           yFract="0.24976659"
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           xFract="0.00125474"
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                           yFract="0.74925"
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                           zFract="0.28841494"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.15053"
                           xFract="0.25480213"
                           y3="4.25094"
                           yFract="0.50366588"
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                           zFract="0.28494509"/>
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                           xFract="0.0000"
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                           yFract="0.5000"
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                           yFract="0.50481754"
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                           xFract="-0.00101066"
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                           x3="2.1100"
                           xFract="0.2500"
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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.27">
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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="0.50350592"
                           y3="4.16026"
                           yFract="0.4929218"
                           z3="9.94322"
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                           yFract="0.2476564"
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                           y3="6.32763"
                           yFract="0.74971919"
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                           xFract="0.50148578"
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                           yFract="0.24182938"
                           z3="8.47242"
                           zFract="0.38129703"/>
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                           y3="4.2200"
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                           y3="6.34515"
                           yFract="0.75179502"
                           z3="6.3358"
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                           xFract="0.75024052"
                           y3="0.01733"
                           yFract="0.00205332"
                           z3="8.40494"
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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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                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.75145379"
                           z3="8.44623"
                           zFract="0.38011836"/>
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                           xFract="0.49944905"
                           y3="6.35087"
                           yFract="0.75247275"
                           z3="4.22718"
                           zFract="0.19024212"/>
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                           xFract="0.49798104"
                           y3="-0.00468"
                           yFract="-0.0005545"
                           z3="6.30629"
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                           xFract="0.25169076"
                           y3="4.23515"
                           yFract="0.50179502"
                           z3="4.17983"
                           zFract="0.18811116"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24827014"
                           y3="0.00284"
                           yFract="0.00033649"
                           z3="8.42146"
                           zFract="0.3790036"/>
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                           xFract="-0.00254621"
                           y3="-0.00657"
                           yFract="-0.00077844"
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                           zFract="0.28530558"/>
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                           xFract="0.74753318"
                           y3="2.14335"
                           yFract="0.25395142"
                           z3="6.33242"
                           zFract="0.2849874"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00326777"
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                           yFract="0.50179976"
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                           zFract="0.28452205"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                           yFract="-0.00020142"
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                           zFract="0.18860216"/>
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                           y3="4.22594"
                           yFract="0.50070379"
                           z3="8.56616"
                           zFract="0.38551575"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="4.1980"
                           yFract="0.49739336"
                           z3="4.16578"
                           zFract="0.18747885"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.08255"
                           xFract="0.24674763"
                           y3="0.02422"
                           yFract="0.00286967"
                           z3="4.19667"
                           zFract="0.18886904"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00176422"
                           y3="2.11271"
                           yFract="0.25032109"
                           z3="4.20787"
                           zFract="0.18937309"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
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                           xFract="-0.00469076"
                           y3="2.0990"
                           yFract="0.24869668"
                           z3="8.47386"
                           zFract="0.38136184"/>
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                           y3="4.22036"
                           yFract="0.50004265"
                           z3="8.43177"
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                     <bond atomRefs2="a40 a52" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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>
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                  <atomArray>
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                           x3="4.2499"
                           xFract="0.50354265"
                           y3="4.1609"
                           yFract="0.49299763"
                           z3="9.93444"
                           zFract="0.44709451"/>
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                           x3="4.20646"
                           xFract="0.49839573"
                           y3="2.0903"
                           yFract="0.24766588"
                           z3="4.20557"
                           zFract="0.18926958"/>
                     <atom elementType="Ni"
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                           x3="6.33603"
                           xFract="0.75071445"
                           y3="6.32846"
                           yFract="0.74981754"
                           z3="6.33485"
                           zFract="0.28509676"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.23176"
                           xFract="0.50139336"
                           y3="2.04157"
                           yFract="0.24189218"
                           z3="8.47229"
                           zFract="0.38129118"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.10488"
                           xFract="0.24939336"
                           y3="6.34367"
                           yFract="0.75161967"
                           z3="6.33589"
                           zFract="0.28514356"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.33131"
                           xFract="0.75015521"
                           y3="0.01694"
                           yFract="0.00200711"
                           z3="8.4052"
                           zFract="0.37827183"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.01778"
                           xFract="-0.00210664"
                           y3="6.34126"
                           yFract="0.75133412"
                           z3="8.44709"
                           zFract="0.38015707"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21528"
                           xFract="0.49944076"
                           y3="6.35086"
                           yFract="0.75247156"
                           z3="4.22699"
                           zFract="0.19023357"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.20358"
                           xFract="0.4980545"
                           y3="-0.00451"
                           yFract="-0.00053436"
                           z3="6.30729"
                           zFract="0.28385644"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12443"
                           xFract="0.25170972"
                           y3="4.23596"
                           yFract="0.501891"
                           z3="4.18009"
                           zFract="0.18812286"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.09539"
                           xFract="0.24826896"
                           y3="0.00314"
                           yFract="0.00037204"
                           z3="8.42245"
                           zFract="0.37904815"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.02138"
                           xFract="-0.00253318"
                           y3="-0.00649"
                           yFract="-0.00076896"
                           z3="6.33855"
                           zFract="0.28526328"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.30939"
                           xFract="0.74755806"
                           y3="2.14288"
                           yFract="0.25389573"
                           z3="6.33226"
                           zFract="0.2849802"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="-0.0273"
                           xFract="-0.0032346"
                           y3="4.2351"
                           yFract="0.5017891"
                           z3="6.32327"
                           zFract="0.28457561"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.30056"
                           xFract="0.74651185"
                           y3="-0.00117"
                           yFract="-0.00013863"
                           z3="4.1916"
                           zFract="0.18864086"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.40552"
                           xFract="0.75894787"
                           y3="4.22608"
                           yFract="0.50072038"
                           z3="8.56684"
                           zFract="0.38554635"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.37982"
                           xFract="0.75590284"
                           y3="4.19794"
                           yFract="0.49738626"
                           z3="4.16488"
                           zFract="0.18743834"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.08308"
                           xFract="0.24681043"
                           y3="0.02362"
                           yFract="0.00279858"
                           z3="4.19638"
                           zFract="0.18885599"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.01522"
                           xFract="-0.00180332"
                           y3="2.11254"
                           yFract="0.25030095"
                           z3="4.2092"
                           zFract="0.18943294"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.03863"
                           xFract="-0.00457701"
                           y3="2.09964"
                           yFract="0.24877251"
                           z3="8.47396"
                           zFract="0.38136634"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.04774"
                           xFract="0.24262322"
                           y3="4.21998"
                           yFract="0.49999763"
                           z3="8.43085"
                           zFract="0.37942619"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.25181"
                           xFract="0.50376896"
                           y3="6.39778"
                           yFract="0.75803081"
                           z3="8.44836"
                           zFract="0.38021422"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.08801"
                           xFract="0.24739455"
                           y3="2.10805"
                           yFract="0.24976896"
                           z3="6.30916"
                           zFract="0.28394059"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.00567"
                           xFract="-0.0006718"
                           y3="6.33412"
                           yFract="0.75048815"
                           z3="4.20075"
                           zFract="0.18905266"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.27975"
                           xFract="0.50707938"
                           y3="4.21915"
                           yFract="0.49989929"
                           z3="6.1451"
                           zFract="0.27655716"/>
                     <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="-0.03665"
                           xFract="-0.00434242"
                           y3="2.12442"
                           yFract="0.25170853"
                           z3="6.32119"
                           zFract="0.284482"/>
                     <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="2.09443"
                           xFract="0.24815521"
                           y3="-0.01664"
                           yFract="-0.00197156"
                           z3="6.37258"
                           zFract="0.28679478"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.01309005"
                           y3="-0.03062"
                           yFract="-0.00362796"
                           z3="4.27785"
                           zFract="0.1925225"/>
                     <atom elementType="O"
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                           xFract="-0.00257701"
                           y3="-0.00465"
                           yFract="-0.00055095"
                           z3="8.46978"
                           zFract="0.38117822"/>
                     <atom elementType="O"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a20 a42" order="S"/>
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                     <bond atomRefs2="a24 a74" order="S"/>
                     <bond atomRefs2="a24 a76" order="S"/>
                     <bond atomRefs2="a24 a59" order="S"/>
                     <bond atomRefs2="a25 a74" order="S"/>
                     <bond atomRefs2="a25 a80" order="S"/>
                     <bond atomRefs2="a25 a75" order="S"/>
                     <bond atomRefs2="a25 a60" order="S"/>
                     <bond atomRefs2="a26 a44" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a46" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a69" order="S"/>
                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a28 a66" order="S"/>
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                     <bond atomRefs2="a28 a76" order="S"/>
                     <bond atomRefs2="a29 a62" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a29 a69" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a30 a67" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a31 a70" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a68" order="S"/>
                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a78" order="S"/>
                     <bond atomRefs2="a34 a81" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.31">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.24788"
                           xFract="0.50330332"
                           y3="4.16207"
                           yFract="0.49313626"
                           z3="9.94779"
                           zFract="0.44769532"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.21048"
                           xFract="0.49887204"
                           y3="2.0918"
                           yFract="0.2478436"
                           z3="4.2064"
                           zFract="0.18930693"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.33532"
                           xFract="0.75063033"
                           y3="6.32944"
                           yFract="0.74993365"
                           z3="6.33636"
                           zFract="0.28516472"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.23289"
                           xFract="0.50152725"
                           y3="2.04191"
                           yFract="0.24193246"
                           z3="8.47632"
                           zFract="0.38147255"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.10509"
                           xFract="0.24941825"
                           y3="6.34249"
                           yFract="0.75147986"
                           z3="6.3378"
                           zFract="0.28522952"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.33135"
                           xFract="0.75015995"
                           y3="0.01658"
                           yFract="0.00196445"
                           z3="8.40383"
                           zFract="0.37821017"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.01904"
                           xFract="-0.00225592"
                           y3="6.34285"
                           yFract="0.75152251"
                           z3="8.44526"
                           zFract="0.38007471"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21453"
                           xFract="0.4993519"
                           y3="6.34983"
                           yFract="0.75234953"
                           z3="4.22897"
                           zFract="0.19032268"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.20334"
                           xFract="0.49802607"
                           y3="-0.00565"
                           yFract="-0.00066943"
                           z3="6.3103"
                           zFract="0.2839919"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12406"
                           xFract="0.25166588"
                           y3="4.23663"
                           yFract="0.50197038"
                           z3="4.18013"
                           zFract="0.18812466"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.09394"
                           xFract="0.24809716"
                           y3="0.00314"
                           yFract="0.00037204"
                           z3="8.42363"
                           zFract="0.37910126"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.02138"
                           xFract="-0.00253318"
                           y3="-0.00596"
                           yFract="-0.00070616"
                           z3="6.33584"
                           zFract="0.28514131"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.30966"
                           xFract="0.74759005"
                           y3="2.14327"
                           yFract="0.25394194"
                           z3="6.3325"
                           zFract="0.284991"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="-0.02575"
                           xFract="-0.00305095"
                           y3="4.23529"
                           yFract="0.50181161"
                           z3="6.32332"
                           zFract="0.28457786"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.30121"
                           xFract="0.74658886"
                           y3="-0.00011"
                           yFract="-0.00001303"
                           z3="4.19095"
                           zFract="0.18861161"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.40377"
                           xFract="0.75874052"
                           y3="4.22547"
                           yFract="0.5006481"
                           z3="8.57105"
                           zFract="0.38573582"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.37686"
                           xFract="0.75555213"
                           y3="4.19745"
                           yFract="0.4973282"
                           z3="4.16613"
                           zFract="0.1874946"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.08422"
                           xFract="0.2469455"
                           y3="0.02288"
                           yFract="0.0027109"
                           z3="4.19641"
                           zFract="0.18885734"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.01578"
                           xFract="-0.00186967"
                           y3="2.11299"
                           yFract="0.25035427"
                           z3="4.20941"
                           zFract="0.18944239"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.03925"
                           xFract="-0.00465047"
                           y3="2.09871"
                           yFract="0.24866232"
                           z3="8.47239"
                           zFract="0.38129568"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.04825"
                           xFract="0.24268365"
                           y3="4.21969"
                           yFract="0.49996327"
                           z3="8.43401"
                           zFract="0.37956841"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2523"
                           xFract="0.50382701"
                           y3="6.39987"
                           yFract="0.75827844"
                           z3="8.45199"
                           zFract="0.38037759"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.08928"
                           xFract="0.24754502"
                           y3="2.10893"
                           yFract="0.24987322"
                           z3="6.31116"
                           zFract="0.2840306"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.0057"
                           xFract="-0.00067536"
                           y3="6.33497"
                           yFract="0.75058886"
                           z3="4.19958"
                           zFract="0.1890"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.28041"
                           xFract="0.50715758"
                           y3="4.21858"
                           yFract="0.49983175"
                           z3="6.14834"
                           zFract="0.27670297"/>
                     <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="-0.03583"
                           xFract="-0.00424526"
                           y3="2.12414"
                           yFract="0.25167536"
                           z3="6.32506"
                           zFract="0.28465617"/>
                     <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="2.09356"
                           xFract="0.24805213"
                           y3="-0.01656"
                           yFract="-0.00196209"
                           z3="6.37424"
                           zFract="0.28686949"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           xFract="-0.01323223"
                           y3="-0.03108"
                           yFract="-0.00368246"
                           z3="4.28046"
                           zFract="0.19263996"/>
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                           xFract="-0.00260427"
                           y3="-0.0042"
                           yFract="-0.00049763"
                           z3="8.47014"
                           zFract="0.38119442"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.26467062"
                           y3="2.12017"
                           yFract="0.25120498"
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                           zFract="0.18870792"/>
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                           xFract="0.25205806"
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                           yFract="0.2515545"
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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="0.50061493"
                           y3="2.1214"
                           yFract="0.25135071"
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                           zFract="0.28393429"/>
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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="0.74802488"
                           y3="0.00435"
                           yFract="0.0005154"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="-0.00111493"
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                           xFract="0.50029858"
                           y3="0.01793"
                           yFract="0.00212441"
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                           zFract="0.37933528"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.73381517"
                           y3="2.0865"
                           yFract="0.24721564"
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                           zFract="0.1915045"/>
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                           xFract="0.74586848"
                           y3="2.10515"
                           yFract="0.24942536"
                           z3="8.44261"
                           zFract="0.37995545"/>
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="0.00115047"
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                           yFract="0.74965758"
                           z3="6.41148"
                           zFract="0.28854545"/>
                     <atom elementType="O"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.1486"
                           xFract="0.25457346"
                           y3="4.2540"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.32">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="0.0000"
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                           z3="8.57923"
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                           yFract="0.0000"
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                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.33">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="4.24375"
                           xFract="0.50281398"
                           y3="4.16474"
                           yFract="0.49345261"
                           z3="9.98575"
                           zFract="0.44940369"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.21854"
                           xFract="0.49982701"
                           y3="2.09402"
                           yFract="0.24810664"
                           z3="4.20913"
                           zFract="0.18942979"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.33425"
                           xFract="0.75050355"
                           y3="6.33197"
                           yFract="0.75023341"
                           z3="6.34006"
                           zFract="0.28533123"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.23426"
                           xFract="0.50168957"
                           y3="2.04409"
                           yFract="0.24219076"
                           z3="8.48561"
                           zFract="0.38189064"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.10575"
                           xFract="0.24949645"
                           y3="6.33871"
                           yFract="0.75103199"
                           z3="6.34207"
                           zFract="0.28542169"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.33065"
                           xFract="0.75007701"
                           y3="0.01558"
                           yFract="0.00184597"
                           z3="8.40298"
                           zFract="0.37817192"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.02081"
                           xFract="-0.00246564"
                           y3="6.34386"
                           yFract="0.75164218"
                           z3="8.44364"
                           zFract="0.3800018"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21321"
                           xFract="0.4991955"
                           y3="6.34819"
                           yFract="0.75215521"
                           z3="4.23263"
                           zFract="0.1904874"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.20358"
                           xFract="0.4980545"
                           y3="-0.00737"
                           yFract="-0.00087322"
                           z3="6.31685"
                           zFract="0.28428668"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1233"
                           xFract="0.25157583"
                           y3="4.23875"
                           yFract="0.50222156"
                           z3="4.1810"
                           zFract="0.18816382"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.09107"
                           xFract="0.24775711"
                           y3="0.00364"
                           yFract="0.00043128"
                           z3="8.42772"
                           zFract="0.37928533"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.02055"
                           xFract="-0.00243483"
                           y3="-0.00507"
                           yFract="-0.00060071"
                           z3="6.33114"
                           zFract="0.28492979"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.30992"
                           xFract="0.74762085"
                           y3="2.14346"
                           yFract="0.25396445"
                           z3="6.33423"
                           zFract="0.28506886"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="-0.02334"
                           xFract="-0.0027654"
                           y3="4.23635"
                           yFract="0.5019372"
                           z3="6.32626"
                           zFract="0.28471017"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.30054"
                           xFract="0.74650948"
                           y3="0.00155"
                           yFract="0.00018365"
                           z3="4.19146"
                           zFract="0.18863456"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.39958"
                           xFract="0.75824408"
                           y3="4.22431"
                           yFract="0.50051066"
                           z3="8.58203"
                           zFract="0.38622997"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.37004"
                           xFract="0.75474408"
                           y3="4.19752"
                           yFract="0.49733649"
                           z3="4.16808"
                           zFract="0.18758236"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.08828"
                           xFract="0.24742654"
                           y3="0.02157"
                           yFract="0.00255569"
                           z3="4.19656"
                           zFract="0.18886409"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.01667"
                           xFract="-0.00197512"
                           y3="2.11406"
                           yFract="0.25048104"
                           z3="4.21226"
                           zFract="0.18957066"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a32"
                           x3="-0.03908"
                           xFract="-0.00463033"
                           y3="2.09868"
                           yFract="0.24865877"
                           z3="8.46995"
                           zFract="0.38118587"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.04765"
                           xFract="0.24261256"
                           y3="4.21877"
                           yFract="0.49985427"
                           z3="8.44015"
                           zFract="0.37984473"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.25301"
                           xFract="0.50391114"
                           y3="6.40319"
                           yFract="0.7586718"
                           z3="8.45996"
                           zFract="0.38073627"/>
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                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.09213"
                           xFract="0.2478827"
                           y3="2.11154"
                           yFract="0.25018246"
                           z3="6.31651"
                           zFract="0.28427138"/>
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                           x3="-0.00558"
                           xFract="-0.00066114"
                           y3="6.33565"
                           yFract="0.75066943"
                           z3="4.19788"
                           zFract="0.18892349"/>
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                           id="a39"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="4.27824"
                           xFract="0.50690047"
                           y3="4.21756"
                           yFract="0.4997109"
                           z3="6.15474"
                           zFract="0.276991"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                           xFract="-0.00405924"
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                           yFract="0.25162678"
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                           zFract="0.284964"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="-0.00194313"
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                           yFract="0.0000"
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                     <bond atomRefs2="a40 a52" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               </molecule>
               <molecule id="calculation.position.34">
                  <crystal>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="4.2438"
                           xFract="0.50281991"
                           y3="4.16469"
                           yFract="0.49344668"
                           z3="9.98492"
                           zFract="0.44936634"/>
                     <atom elementType="Ni"
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                           x3="4.2187"
                           xFract="0.49984597"
                           y3="2.09405"
                           yFract="0.24811019"
                           z3="4.20906"
                           zFract="0.18942664"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.33424"
                           xFract="0.75050237"
                           y3="6.33195"
                           yFract="0.75023104"
                           z3="6.3400"
                           zFract="0.28532853"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.23429"
                           xFract="0.50169313"
                           y3="2.04399"
                           yFract="0.24217891"
                           z3="8.48545"
                           zFract="0.38188344"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.10574"
                           xFract="0.24949526"
                           y3="6.33878"
                           yFract="0.75104028"
                           z3="6.3420"
                           zFract="0.28541854"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.33068"
                           xFract="0.75008057"
                           y3="0.01559"
                           yFract="0.00184716"
                           z3="8.40287"
                           zFract="0.37816697"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.02083"
                           xFract="-0.00246801"
                           y3="6.34395"
                           yFract="0.75165284"
                           z3="8.44355"
                           zFract="0.37999775"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21321"
                           xFract="0.4991955"
                           y3="6.34818"
                           yFract="0.75215403"
                           z3="4.23261"
                           zFract="0.1904865"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.20355"
                           xFract="0.49805095"
                           y3="-0.00739"
                           yFract="-0.00087559"
                           z3="6.3168"
                           zFract="0.28428443"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12331"
                           xFract="0.25157701"
                           y3="4.23871"
                           yFract="0.50221682"
                           z3="4.18095"
                           zFract="0.18816157"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.0911"
                           xFract="0.24776066"
                           y3="0.00362"
                           yFract="0.00042891"
                           z3="8.4276"
                           zFract="0.37927993"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.02061"
                           xFract="-0.00244194"
                           y3="-0.00506"
                           yFract="-0.00059953"
                           z3="6.3311"
                           zFract="0.28492799"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.30994"
                           xFract="0.74762322"
                           y3="2.14348"
                           yFract="0.25396682"
                           z3="6.33412"
                           zFract="0.28506391"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="-0.0233"
                           xFract="-0.00276066"
                           y3="4.23629"
                           yFract="0.50193009"
                           z3="6.32609"
                           zFract="0.28470252"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.30065"
                           xFract="0.74652251"
                           y3="0.00159"
                           yFract="0.00018839"
                           z3="4.19136"
                           zFract="0.18863006"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.39966"
                           xFract="0.75825355"
                           y3="4.22432"
                           yFract="0.50051185"
                           z3="8.5818"
                           zFract="0.38621962"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.37013"
                           xFract="0.75475474"
                           y3="4.19745"
                           yFract="0.4973282"
                           z3="4.16806"
                           zFract="0.18758146"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.08814"
                           xFract="0.24740995"
                           y3="0.02154"
                           yFract="0.00255213"
                           z3="4.19655"
                           zFract="0.18886364"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.01669"
                           xFract="-0.00197749"
                           y3="2.11403"
                           yFract="0.25047749"
                           z3="4.21212"
                           zFract="0.18956436"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.03914"
                           xFract="-0.00463744"
                           y3="2.09859"
                           yFract="0.2486481"
                           z3="8.46992"
                           zFract="0.38118452"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.04773"
                           xFract="0.24262204"
                           y3="4.21879"
                           yFract="0.49985664"
                           z3="8.44008"
                           zFract="0.37984158"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.25302"
                           xFract="0.50391232"
                           y3="6.40324"
                           yFract="0.75867773"
                           z3="8.45984"
                           zFract="0.38073087"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.09208"
                           xFract="0.24787678"
                           y3="2.11149"
                           yFract="0.25017654"
                           z3="6.31642"
                           zFract="0.28426733"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.00558"
                           xFract="-0.00066114"
                           y3="6.3357"
                           yFract="0.75067536"
                           z3="4.19784"
                           zFract="0.18892169"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.27842"
                           xFract="0.5069218"
                           y3="4.21756"
                           yFract="0.4997109"
                           z3="6.15467"
                           zFract="0.27698785"/>
                     <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="-0.03426"
                           xFract="-0.00405924"
                           y3="2.12371"
                           yFract="0.25162441"
                           z3="6.33192"
                           zFract="0.2849649"/>
                     <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="2.09262"
                           xFract="0.24794076"
                           y3="-0.0164"
                           yFract="-0.00194313"
                           z3="6.37672"
                           zFract="0.2869811"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a28 a69" order="S"/>
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                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a31 a70" order="S"/>
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                     <bond atomRefs2="a32 a48" order="S"/>
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                     <bond atomRefs2="a33 a71" order="S"/>
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                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a78" order="S"/>
                     <bond atomRefs2="a34 a81" order="S"/>
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                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
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                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
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                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.36">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.2427"
                           xFract="0.50268957"
                           y3="4.16855"
                           yFract="0.49390403"
                           z3="9.99333"
                           zFract="0.44974482"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.20975"
                           xFract="0.49878555"
                           y3="2.09173"
                           yFract="0.24783531"
                           z3="4.21212"
                           zFract="0.18956436"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.33496"
                           xFract="0.75058768"
                           y3="6.33218"
                           yFract="0.75025829"
                           z3="6.34233"
                           zFract="0.28543339"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.23277"
                           xFract="0.50151303"
                           y3="2.04822"
                           yFract="0.24268009"
                           z3="8.49181"
                           zFract="0.38216967"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.10656"
                           xFract="0.24959242"
                           y3="6.33682"
                           yFract="0.75080806"
                           z3="6.34455"
                           zFract="0.2855333"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.32919"
                           xFract="0.74990403"
                           y3="0.01515"
                           yFract="0.00179502"
                           z3="8.40914"
                           zFract="0.37844914"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.01904"
                           xFract="-0.00225592"
                           y3="6.33891"
                           yFract="0.75105569"
                           z3="8.4489"
                           zFract="0.38023852"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21366"
                           xFract="0.49924882"
                           y3="6.34931"
                           yFract="0.75228791"
                           z3="4.23295"
                           zFract="0.1905018"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.20455"
                           xFract="0.49816943"
                           y3="-0.00612"
                           yFract="-0.00072512"
                           z3="6.31855"
                           zFract="0.28436319"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12238"
                           xFract="0.25146682"
                           y3="4.24015"
                           yFract="0.50238744"
                           z3="4.18306"
                           zFract="0.18825653"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.09085"
                           xFract="0.24773104"
                           y3="0.00478"
                           yFract="0.00056635"
                           z3="8.43254"
                           zFract="0.37950225"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.01732"
                           xFract="-0.00205213"
                           y3="-0.00555"
                           yFract="-0.00065758"
                           z3="6.33397"
                           zFract="0.28505716"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.30862"
                           xFract="0.74746682"
                           y3="2.14267"
                           yFract="0.25387085"
                           z3="6.33896"
                           zFract="0.28528173"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="-0.02662"
                           xFract="-0.00315403"
                           y3="4.2389"
                           yFract="0.50223934"
                           z3="6.33333"
                           zFract="0.28502835"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.2960"
                           xFract="0.74597156"
                           y3="-0.00068"
                           yFract="-0.00008057"
                           z3="4.19623"
                           zFract="0.18884923"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.39694"
                           xFract="0.75793128"
                           y3="4.2240"
                           yFract="0.50047393"
                           z3="8.59185"
                           zFract="0.38667192"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.36722"
                           xFract="0.75440995"
                           y3="4.20128"
                           yFract="0.49778199"
                           z3="4.1686"
                           zFract="0.18760576"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09427"
                           xFract="0.24813626"
                           y3="0.02295"
                           yFract="0.00271919"
                           z3="4.19772"
                           zFract="0.18891629"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.01543"
                           xFract="-0.0018282"
                           y3="2.11517"
                           yFract="0.25061256"
                           z3="4.21874"
                           zFract="0.18986229"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.03609"
                           xFract="-0.00427607"
                           y3="2.10339"
                           yFract="0.24921682"
                           z3="8.47196"
                           zFract="0.38127633"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.04393"
                           xFract="0.2421718"
                           y3="4.21836"
                           yFract="0.49980569"
                           z3="8.44267"
                           zFract="0.37995815"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.25204"
                           xFract="0.50379621"
                           y3="6.40012"
                           yFract="0.75830806"
                           z3="8.46476"
                           zFract="0.3809523"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.09408"
                           xFract="0.24811374"
                           y3="2.11303"
                           yFract="0.250359"
                           z3="6.31984"
                           zFract="0.28442124"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.00558"
                           xFract="-0.00066114"
                           y3="6.33282"
                           yFract="0.75033412"
                           z3="4.19995"
                           zFract="0.18901665"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.2700"
                           xFract="0.50592417"
                           y3="4.21774"
                           yFract="0.49973223"
                           z3="6.15657"
                           zFract="0.27707336"/>
                     <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="-0.03457"
                           xFract="-0.00409597"
                           y3="2.1250"
                           yFract="0.25177725"
                           z3="6.33019"
                           zFract="0.28488704"/>
                     <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="2.09554"
                           xFract="0.24828673"
                           y3="-0.01657"
                           yFract="-0.00196327"
                           z3="6.37604"
                           zFract="0.2869505"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.01325474"
                           y3="-0.02917"
                           yFract="-0.00345616"
                           z3="4.27556"
                           zFract="0.19241944"/>
                     <atom elementType="O"
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                           xFract="-0.00242654"
                           y3="-0.00336"
                           yFract="-0.0003981"
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                           zFract="0.38118902"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.26569194"
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                           yFract="0.25083175"
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                           xFract="0.25299289"
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                           zFract="0.38354185"/>
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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="0.50051896"
                           y3="2.11927"
                           yFract="0.25109834"
                           z3="6.31271"
                           zFract="0.28410036"/>
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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="0.74806043"
                           y3="0.00696"
                           yFract="0.00082464"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           yFract="-0.00116351"
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                           xFract="0.50050474"
                           y3="0.01658"
                           yFract="0.00196445"
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                           zFract="0.37973852"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
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                           id="a60"
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                           xFract="0.73290284"
                           y3="2.09077"
                           yFract="0.24772156"
                           z3="4.25598"
                           zFract="0.19153825"/>
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                           x3="6.29245"
                           xFract="0.74555095"
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                           yFract="0.24799408"
                           z3="8.44496"
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                           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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                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="4.2426"
                           xFract="0.50267773"
                           y3="4.16933"
                           yFract="0.49399645"
                           z3="9.99415"
                           zFract="0.44978173"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.21267"
                           xFract="0.49913152"
                           y3="2.09166"
                           yFract="0.24782701"
                           z3="4.21213"
                           zFract="0.18956481"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.33481"
                           xFract="0.75056991"
                           y3="6.33181"
                           yFract="0.75021445"
                           z3="6.34268"
                           zFract="0.28544914"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.23295"
                           xFract="0.50153436"
                           y3="2.0485"
                           yFract="0.24271327"
                           z3="8.49266"
                           zFract="0.38220792"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.10668"
                           xFract="0.24960664"
                           y3="6.3377"
                           yFract="0.75091232"
                           z3="6.34487"
                           zFract="0.2855477"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.32911"
                           xFract="0.74989455"
                           y3="0.01512"
                           yFract="0.00179147"
                           z3="8.40977"
                           zFract="0.3784775"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.01903"
                           xFract="-0.00225474"
                           y3="6.33903"
                           yFract="0.75106991"
                           z3="8.44921"
                           zFract="0.38025248"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21358"
                           xFract="0.49923934"
                           y3="6.34933"
                           yFract="0.75229028"
                           z3="4.23306"
                           zFract="0.19050675"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.20469"
                           xFract="0.49818602"
                           y3="-0.00605"
                           yFract="-0.00071682"
                           z3="6.31936"
                           zFract="0.28439964"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12212"
                           xFract="0.25143602"
                           y3="4.24031"
                           yFract="0.5024064"
                           z3="4.18286"
                           zFract="0.18824752"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.09132"
                           xFract="0.24778673"
                           y3="0.00474"
                           yFract="0.00056161"
                           z3="8.43279"
                           zFract="0.3795135"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.01709"
                           xFract="-0.00202488"
                           y3="-0.00557"
                           yFract="-0.00065995"
                           z3="6.33377"
                           zFract="0.28504815"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.30837"
                           xFract="0.7474372"
                           y3="2.14277"
                           yFract="0.2538827"
                           z3="6.33905"
                           zFract="0.28528578"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="-0.02763"
                           xFract="-0.0032737"
                           y3="4.23889"
                           yFract="0.50223815"
                           z3="6.33326"
                           zFract="0.2850252"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.29663"
                           xFract="0.74604621"
                           y3="-0.00038"
                           yFract="-0.00004502"
                           z3="4.19652"
                           zFract="0.18886229"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.39652"
                           xFract="0.75788152"
                           y3="4.22389"
                           yFract="0.5004609"
                           z3="8.59314"
                           zFract="0.38672997"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3669"
                           xFract="0.75437204"
                           y3="4.20111"
                           yFract="0.49776185"
                           z3="4.16907"
                           zFract="0.18762691"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.0945"
                           xFract="0.24816351"
                           y3="0.02263"
                           yFract="0.00268128"
                           z3="4.19796"
                           zFract="0.18892709"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.01564"
                           xFract="-0.00185308"
                           y3="2.1151"
                           yFract="0.25060427"
                           z3="4.21901"
                           zFract="0.18987444"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.03613"
                           xFract="-0.00428081"
                           y3="2.10341"
                           yFract="0.24921919"
                           z3="8.47236"
                           zFract="0.38129433"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.04399"
                           xFract="0.24217891"
                           y3="4.21856"
                           yFract="0.49982938"
                           z3="8.44359"
                           zFract="0.37999955"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.25188"
                           xFract="0.50377725"
                           y3="6.39989"
                           yFract="0.75828081"
                           z3="8.46548"
                           zFract="0.3809847"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.09409"
                           xFract="0.24811493"
                           y3="2.11249"
                           yFract="0.25029502"
                           z3="6.32046"
                           zFract="0.28444914"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.0056"
                           xFract="-0.00066351"
                           y3="6.33345"
                           yFract="0.75040877"
                           z3="4.20003"
                           zFract="0.18902025"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.27068"
                           xFract="0.50600474"
                           y3="4.21775"
                           yFract="0.49973341"
                           z3="6.15689"
                           zFract="0.27708776"/>
                     <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="-0.03378"
                           xFract="-0.00400237"
                           y3="2.12533"
                           yFract="0.25181635"
                           z3="6.33045"
                           zFract="0.28489874"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.09577"
                           xFract="0.24831398"
                           y3="-0.01646"
                           yFract="-0.00195024"
                           z3="6.37638"
                           zFract="0.2869658"/>
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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="-0.11173"
                           xFract="-0.01323815"
                           y3="-0.02918"
                           yFract="-0.00345735"
                           z3="4.27553"
                           zFract="0.19241809"/>
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                           xFract="-0.00239573"
                           y3="-0.00332"
                           yFract="-0.00039336"
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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.39">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.50260782"
                           y3="4.17267"
                           yFract="0.49439218"
                           z3="9.99874"
                           zFract="0.4499883"/>
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                           xFract="0.49990047"
                           y3="2.09087"
                           yFract="0.24773341"
                           z3="4.21292"
                           zFract="0.18960036"/>
                     <atom elementType="Ni"
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                           x3="6.33457"
                           xFract="0.75054147"
                           y3="6.33076"
                           yFract="0.75009005"
                           z3="6.34434"
                           zFract="0.28552385"/>
                     <atom elementType="Ni"
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                           x3="4.23312"
                           xFract="0.5015545"
                           y3="2.05042"
                           yFract="0.24294076"
                           z3="8.49682"
                           zFract="0.38239514"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.10727"
                           xFract="0.24967654"
                           y3="6.33987"
                           yFract="0.75116943"
                           z3="6.34648"
                           zFract="0.28562016"/>
                     <atom elementType="Ni"
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                           x3="6.3285"
                           xFract="0.74982227"
                           y3="0.01491"
                           yFract="0.00176659"
                           z3="8.41324"
                           zFract="0.37863366"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.01855"
                           xFract="-0.00219787"
                           y3="6.33811"
                           yFract="0.7509609"
                           z3="8.4515"
                           zFract="0.38035554"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21345"
                           xFract="0.49922393"
                           y3="6.3497"
                           yFract="0.75233412"
                           z3="4.23348"
                           zFract="0.19052565"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.20534"
                           xFract="0.49826303"
                           y3="-0.00552"
                           yFract="-0.00065403"
                           z3="6.32225"
                           zFract="0.2845297"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12113"
                           xFract="0.25131872"
                           y3="4.24117"
                           yFract="0.50250829"
                           z3="4.1828"
                           zFract="0.18824482"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.09265"
                           xFract="0.24794431"
                           y3="0.00493"
                           yFract="0.00058412"
                           z3="8.43482"
                           zFract="0.37960486"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.01556"
                           xFract="-0.0018436"
                           y3="-0.00576"
                           yFract="-0.00068246"
                           z3="6.33389"
                           zFract="0.28505356"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.30726"
                           xFract="0.74730569"
                           y3="2.14288"
                           yFract="0.25389573"
                           z3="6.34058"
                           zFract="0.28535464"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="-0.03149"
                           xFract="-0.00373104"
                           y3="4.2395"
                           yFract="0.50231043"
                           z3="6.33492"
                           zFract="0.28509991"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a21"
                           x3="6.29735"
                           xFract="0.74613152"
                           y3="-0.00005"
                           yFract="-0.00000592"
                           z3="4.19863"
                           zFract="0.18895725"/>
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                           id="a22"
                           x3="6.39459"
                           xFract="0.75765284"
                           y3="4.22345"
                           yFract="0.50040877"
                           z3="8.59957"
                           zFract="0.38701935"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.36519"
                           xFract="0.75416943"
                           y3="4.2016"
                           yFract="0.49781991"
                           z3="4.17062"
                           zFract="0.18769667"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09676"
                           xFract="0.24843128"
                           y3="0.02203"
                           yFract="0.00261019"
                           z3="4.19898"
                           zFract="0.188973"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.01594"
                           xFract="-0.00188863"
                           y3="2.11518"
                           yFract="0.25061374"
                           z3="4.22153"
                           zFract="0.18998785"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a32"
                           x3="-0.03548"
                           xFract="-0.00420379"
                           y3="2.10471"
                           yFract="0.24937322"
                           z3="8.47407"
                           zFract="0.38137129"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.04318"
                           xFract="0.24208294"
                           y3="4.21905"
                           yFract="0.49988744"
                           z3="8.4470"
                           zFract="0.38015302"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.25115"
                           xFract="0.50369076"
                           y3="6.39841"
                           yFract="0.75810545"
                           z3="8.46889"
                           zFract="0.38113816"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.09466"
                           xFract="0.24818246"
                           y3="2.11125"
                           yFract="0.2501481"
                           z3="6.32318"
                           zFract="0.28457156"/>
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                           id="a38"
                           x3="-0.00567"
                           xFract="-0.0006718"
                           y3="6.33462"
                           yFract="0.75054739"
                           z3="4.20079"
                           zFract="0.18905446"/>
                     <atom elementType="Zn"
                           id="a39"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.27058"
                           xFract="0.50599289"
                           y3="4.21781"
                           yFract="0.49974052"
                           z3="6.15834"
                           zFract="0.27715302"/>
                     <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"
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                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
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                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
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                     <bond atomRefs2="a41 a77" order="S"/>
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                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="4.24147"
                           xFract="0.50254384"
                           y3="4.17503"
                           yFract="0.4946718"
                           z3="10.00699"
                           zFract="0.45035959"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.22116"
                           xFract="0.50013744"
                           y3="2.09057"
                           yFract="0.24769787"
                           z3="4.21324"
                           zFract="0.18961476"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.33416"
                           xFract="0.75049289"
                           y3="6.33025"
                           yFract="0.75002962"
                           z3="6.34569"
                           zFract="0.28558461"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.23345"
                           xFract="0.5015936"
                           y3="2.05147"
                           yFract="0.24306517"
                           z3="8.49982"
                           zFract="0.38253015"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.10761"
                           xFract="0.24971682"
                           y3="6.34083"
                           yFract="0.75128318"
                           z3="6.34779"
                           zFract="0.28567912"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.32846"
                           xFract="0.74981754"
                           y3="0.01492"
                           yFract="0.00176777"
                           z3="8.4152"
                           zFract="0.37872187"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.0184"
                           xFract="-0.00218009"
                           y3="6.33814"
                           yFract="0.75096445"
                           z3="8.45269"
                           zFract="0.38040909"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21323"
                           xFract="0.49919787"
                           y3="6.34972"
                           yFract="0.75233649"
                           z3="4.23399"
                           zFract="0.1905486"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.20595"
                           xFract="0.49833531"
                           y3="-0.00532"
                           yFract="-0.00063033"
                           z3="6.32452"
                           zFract="0.28463186"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12076"
                           xFract="0.25127488"
                           y3="4.24123"
                           yFract="0.5025154"
                           z3="4.18307"
                           zFract="0.18825698"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.09363"
                           xFract="0.24806043"
                           y3="0.00506"
                           yFract="0.00059953"
                           z3="8.43616"
                           zFract="0.37966517"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.01474"
                           xFract="-0.00174645"
                           y3="-0.00579"
                           yFract="-0.00068602"
                           z3="6.33402"
                           zFract="0.28505941"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.30664"
                           xFract="0.74723223"
                           y3="2.14296"
                           yFract="0.25390521"
                           z3="6.34189"
                           zFract="0.28541359"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="-0.03364"
                           xFract="-0.00398578"
                           y3="4.23975"
                           yFract="0.50234005"
                           z3="6.33563"
                           zFract="0.28513186"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.29794"
                           xFract="0.74620142"
                           y3="0.00022"
                           yFract="0.00002607"
                           z3="4.19969"
                           zFract="0.18900495"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.39355"
                           xFract="0.75752962"
                           y3="4.2231"
                           yFract="0.5003673"
                           z3="8.60425"
                           zFract="0.38722997"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.36418"
                           xFract="0.75404976"
                           y3="4.20183"
                           yFract="0.49784716"
                           z3="4.17154"
                           zFract="0.18773807"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09809"
                           xFract="0.24858886"
                           y3="0.02168"
                           yFract="0.00256872"
                           z3="4.19958"
                           zFract="0.1890"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.01602"
                           xFract="-0.0018981"
                           y3="2.11526"
                           yFract="0.25062322"
                           z3="4.22268"
                           zFract="0.1900396"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.0353"
                           xFract="-0.00418246"
                           y3="2.10504"
                           yFract="0.24941232"
                           z3="8.4754"
                           zFract="0.38143114"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.0428"
                           xFract="0.24203791"
                           y3="4.21944"
                           yFract="0.49993365"
                           z3="8.44934"
                           zFract="0.38025833"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.25079"
                           xFract="0.5036481"
                           y3="6.39774"
                           yFract="0.75802607"
                           z3="8.47127"
                           zFract="0.38124527"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.09505"
                           xFract="0.24822867"
                           y3="2.11059"
                           yFract="0.25006991"
                           z3="6.32485"
                           zFract="0.28464671"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.00571"
                           xFract="-0.00067654"
                           y3="6.33552"
                           yFract="0.75065403"
                           z3="4.20114"
                           zFract="0.18907021"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.27056"
                           xFract="0.50599052"
                           y3="4.21785"
                           yFract="0.49974526"
                           z3="6.15954"
                           zFract="0.27720702"/>
                     <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="-0.03041"
                           xFract="-0.00360308"
                           y3="2.12728"
                           yFract="0.25204739"
                           z3="6.33121"
                           zFract="0.28493294"/>
                     <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="2.09799"
                           xFract="0.24857701"
                           y3="-0.01593"
                           yFract="-0.00188744"
                           z3="6.37834"
                           zFract="0.28705401"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.01307464"
                           y3="-0.0280"
                           yFract="-0.00331754"
                           z3="4.27305"
                           zFract="0.19230648"/>
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                           xFract="-0.00217299"
                           y3="-0.00303"
                           yFract="-0.000359"
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                           zFract="0.38121287"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.26520616"
                           y3="2.11737"
                           yFract="0.25087322"
                           z3="4.19469"
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                           xFract="0.2527891"
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                           yFract="0.25161137"
                           z3="8.52904"
                           zFract="0.38384518"/>
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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="0.5002109"
                           y3="2.12015"
                           yFract="0.25120261"
                           z3="6.31605"
                           zFract="0.28425068"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74836374"
                           y3="0.00822"
                           yFract="0.00097393"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.50703791"
                           y3="-0.01058"
                           yFract="-0.00125355"
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                           zFract="0.19287939"/>
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                           xFract="0.5006564"
                           y3="0.0183"
                           yFract="0.00216825"
                           z3="8.44253"
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                     <atom elementType="O"
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                           x3="6.3300"
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                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a68" order="S"/>
                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a78" order="S"/>
                     <bond atomRefs2="a34 a81" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="4.24052"
                           xFract="0.50243128"
                           y3="4.1802"
                           yFract="0.49528436"
                           z3="10.0166"
                           zFract="0.45079208"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.21871"
                           xFract="0.49984716"
                           y3="2.09057"
                           yFract="0.24769787"
                           z3="4.21364"
                           zFract="0.18963276"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.33297"
                           xFract="0.7503519"
                           y3="6.33001"
                           yFract="0.75000118"
                           z3="6.3486"
                           zFract="0.28571557"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.23435"
                           xFract="0.50170024"
                           y3="2.05279"
                           yFract="0.24322156"
                           z3="8.50534"
                           zFract="0.38277858"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.10792"
                           xFract="0.24975355"
                           y3="6.34092"
                           yFract="0.75129384"
                           z3="6.35054"
                           zFract="0.28580288"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.32938"
                           xFract="0.74992654"
                           y3="0.01512"
                           yFract="0.00179147"
                           z3="8.41784"
                           zFract="0.37884068"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.01857"
                           xFract="-0.00220024"
                           y3="6.33937"
                           yFract="0.75111019"
                           z3="8.45415"
                           zFract="0.3804748"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21266"
                           xFract="0.49913033"
                           y3="6.34928"
                           yFract="0.75228436"
                           z3="4.23544"
                           zFract="0.19061386"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.20744"
                           xFract="0.49851185"
                           y3="-0.00522"
                           yFract="-0.00061848"
                           z3="6.32904"
                           zFract="0.28483528"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12083"
                           xFract="0.25128318"
                           y3="4.24025"
                           yFract="0.50239929"
                           z3="4.18436"
                           zFract="0.18831503"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.09527"
                           xFract="0.24825474"
                           y3="0.00541"
                           yFract="0.000641"
                           z3="8.43861"
                           zFract="0.37977543"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.01377"
                           xFract="-0.00163152"
                           y3="-0.00568"
                           yFract="-0.00067299"
                           z3="6.33483"
                           zFract="0.28509586"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.30581"
                           xFract="0.74713389"
                           y3="2.14307"
                           yFract="0.25391825"
                           z3="6.34512"
                           zFract="0.28555896"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="-0.0362"
                           xFract="-0.0042891"
                           y3="4.24001"
                           yFract="0.50237085"
                           z3="6.33662"
                           zFract="0.28517642"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.29862"
                           xFract="0.74628199"
                           y3="0.00063"
                           yFract="0.00007464"
                           z3="4.20083"
                           zFract="0.18905626"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.39249"
                           xFract="0.75740403"
                           y3="4.22243"
                           yFract="0.50028791"
                           z3="8.61312"
                           zFract="0.38762916"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.36258"
                           xFract="0.75386019"
                           y3="4.20222"
                           yFract="0.49789336"
                           z3="4.17272"
                           zFract="0.18779118"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10028"
                           xFract="0.24884834"
                           y3="0.02126"
                           yFract="0.00251896"
                           z3="4.20044"
                           zFract="0.1890387"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.01577"
                           xFract="-0.00186848"
                           y3="2.11556"
                           yFract="0.25065877"
                           z3="4.22368"
                           zFract="0.19008461"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.03541"
                           xFract="-0.0041955"
                           y3="2.10458"
                           yFract="0.24935782"
                           z3="8.47808"
                           zFract="0.38155176"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.04202"
                           xFract="0.2419455"
                           y3="4.22009"
                           yFract="0.50001066"
                           z3="8.45308"
                           zFract="0.38042664"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.25054"
                           xFract="0.50361848"
                           y3="6.39739"
                           yFract="0.7579846"
                           z3="8.47563"
                           zFract="0.38144149"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.09591"
                           xFract="0.24833057"
                           y3="2.1102"
                           yFract="0.2500237"
                           z3="6.32738"
                           zFract="0.28476058"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.00569"
                           xFract="-0.00067417"
                           y3="6.33679"
                           yFract="0.7508045"
                           z3="4.20154"
                           zFract="0.18908821"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.26991"
                           xFract="0.50591351"
                           y3="4.21786"
                           yFract="0.49974645"
                           z3="6.16221"
                           zFract="0.27732718"/>
                     <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="-0.02967"
                           xFract="-0.0035154"
                           y3="2.12793"
                           yFract="0.25212441"
                           z3="6.33208"
                           zFract="0.2849721"/>
                     <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="2.09924"
                           xFract="0.24872512"
                           y3="-0.01548"
                           yFract="-0.00183412"
                           z3="6.38157"
                           zFract="0.28719937"/>
                     <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="-0.10861"
                           xFract="-0.01286848"
                           y3="-0.02596"
                           yFract="-0.00307583"
                           z3="4.27386"
                           zFract="0.19234293"/>
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                           id="a48"
                           x3="-0.01677"
                           xFract="-0.00198697"
                           y3="-0.00259"
                           yFract="-0.00030687"
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                           zFract="0.38124437"/>
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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="0.26528081"
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                           yFract="0.25093009"
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                           zFract="0.18883123"/>
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                           yFract="0.25176896"
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                           xFract="0.5000"
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                           yFract="0.25126896"
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                           y3="0.0000"
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                           zFract="0.09495005"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               </molecule>
               <molecule id="calculation.position.44">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.50226422"
                           y3="4.18797"
                           yFract="0.49620498"
                           z3="10.0310"
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                           xFract="0.49941232"
                           y3="2.09056"
                           yFract="0.24769668"
                           z3="4.21423"
                           zFract="0.18965932"/>
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                           x3="6.33118"
                           xFract="0.75013981"
                           y3="6.32963"
                           yFract="0.74995616"
                           z3="6.35297"
                           zFract="0.28591224"/>
                     <atom elementType="Ni"
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                           x3="4.2357"
                           xFract="0.50186019"
                           y3="2.05477"
                           yFract="0.24345616"
                           z3="8.51363"
                           zFract="0.38315167"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="2.10839"
                           xFract="0.24980924"
                           y3="6.34106"
                           yFract="0.75131043"
                           z3="6.35466"
                           zFract="0.2859883"/>
                     <atom elementType="Ni"
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                           x3="6.33076"
                           xFract="0.75009005"
                           y3="0.01542"
                           yFract="0.00182701"
                           z3="8.42181"
                           zFract="0.37901935"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.01883"
                           xFract="-0.00223104"
                           y3="6.3412"
                           yFract="0.75132701"
                           z3="8.45633"
                           zFract="0.38057291"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2118"
                           xFract="0.49902844"
                           y3="6.34861"
                           yFract="0.75220498"
                           z3="4.23762"
                           zFract="0.19071197"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.20968"
                           xFract="0.49877725"
                           y3="-0.00507"
                           yFract="-0.00060071"
                           z3="6.33582"
                           zFract="0.28514041"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12094"
                           xFract="0.25129621"
                           y3="4.23879"
                           yFract="0.5022263"
                           z3="4.18629"
                           zFract="0.18840189"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.09772"
                           xFract="0.24854502"
                           y3="0.00594"
                           yFract="0.00070379"
                           z3="8.44228"
                           zFract="0.37994059"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.01231"
                           xFract="-0.00145853"
                           y3="-0.00553"
                           yFract="-0.00065521"
                           z3="6.33604"
                           zFract="0.28515032"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.30457"
                           xFract="0.74698697"
                           y3="2.14324"
                           yFract="0.25393839"
                           z3="6.34997"
                           zFract="0.28577723"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="-0.04003"
                           xFract="-0.00474289"
                           y3="4.24041"
                           yFract="0.50241825"
                           z3="6.33812"
                           zFract="0.28524392"/>
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                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.29963"
                           xFract="0.74640166"
                           y3="0.00124"
                           yFract="0.00014692"
                           z3="4.20254"
                           zFract="0.18913321"/>
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                           id="a22"
                           x3="6.39091"
                           xFract="0.75721682"
                           y3="4.22142"
                           yFract="0.50016825"
                           z3="8.62642"
                           zFract="0.38822772"/>
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                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a25"
                           x3="6.36017"
                           xFract="0.75357464"
                           y3="4.20279"
                           yFract="0.4979609"
                           z3="4.1745"
                           zFract="0.18787129"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="2.10355"
                           xFract="0.24923578"
                           y3="0.02064"
                           yFract="0.0024455"
                           z3="4.20173"
                           zFract="0.18909676"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.01541"
                           xFract="-0.00182583"
                           y3="2.11602"
                           yFract="0.25071327"
                           z3="4.22516"
                           zFract="0.19015122"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a32"
                           x3="-0.03557"
                           xFract="-0.00421445"
                           y3="2.10391"
                           yFract="0.24927844"
                           z3="8.48209"
                           zFract="0.38173222"/>
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                           x3="2.04085"
                           xFract="0.24180687"
                           y3="4.22108"
                           yFract="0.50012796"
                           z3="8.4587"
                           zFract="0.38067957"/>
                     <atom elementType="Zn"
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                           xFract="0.50357346"
                           y3="6.39685"
                           yFract="0.75792062"
                           z3="8.48216"
                           zFract="0.38173537"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           xFract="0.24848223"
                           y3="2.1096"
                           yFract="0.24995261"
                           z3="6.33118"
                           zFract="0.28493159"/>
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                           xFract="-0.00066943"
                           y3="6.3387"
                           yFract="0.75103081"
                           z3="4.20214"
                           zFract="0.18911521"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
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                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
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                     <bond atomRefs2="a41 a77" order="S"/>
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                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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>
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                           id="a1"
                           x3="4.23864"
                           xFract="0.50220853"
                           y3="4.19077"
                           yFract="0.49653673"
                           z3="10.03365"
                           zFract="0.45155941"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.21408"
                           xFract="0.49929858"
                           y3="2.09076"
                           yFract="0.24772038"
                           z3="4.21519"
                           zFract="0.18970252"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.33078"
                           xFract="0.75009242"
                           y3="6.32988"
                           yFract="0.74998578"
                           z3="6.35432"
                           zFract="0.285973"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.23594"
                           xFract="0.50188863"
                           y3="2.05515"
                           yFract="0.24350118"
                           z3="8.51634"
                           zFract="0.38327363"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.10819"
                           xFract="0.24978555"
                           y3="6.34039"
                           yFract="0.75123104"
                           z3="6.35622"
                           zFract="0.28605851"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.33155"
                           xFract="0.75018365"
                           y3="0.01535"
                           yFract="0.00181872"
                           z3="8.42285"
                           zFract="0.37906616"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.01899"
                           xFract="-0.00225"
                           y3="6.3419"
                           yFract="0.75140995"
                           z3="8.45705"
                           zFract="0.38060531"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21159"
                           xFract="0.49900355"
                           y3="6.34825"
                           yFract="0.75216232"
                           z3="4.2388"
                           zFract="0.19076508"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.21041"
                           xFract="0.49886374"
                           y3="-0.00511"
                           yFract="-0.00060545"
                           z3="6.3383"
                           zFract="0.28525203"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12015"
                           xFract="0.25120261"
                           y3="4.23819"
                           yFract="0.50215521"
                           z3="4.18722"
                           zFract="0.18844374"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.0981"
                           xFract="0.24859005"
                           y3="0.0063"
                           yFract="0.00074645"
                           z3="8.44379"
                           zFract="0.38000855"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.01189"
                           xFract="-0.00140877"
                           y3="-0.00486"
                           yFract="-0.00057583"
                           z3="6.33642"
                           zFract="0.28516742"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.30498"
                           xFract="0.74703555"
                           y3="2.14331"
                           yFract="0.25394668"
                           z3="6.35133"
                           zFract="0.28583843"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="-0.04061"
                           xFract="-0.00481161"
                           y3="4.2400"
                           yFract="0.50236967"
                           z3="6.33861"
                           zFract="0.28526598"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.30057"
                           xFract="0.74651303"
                           y3="0.00169"
                           yFract="0.00020024"
                           z3="4.20324"
                           zFract="0.18916472"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.39106"
                           xFract="0.7572346"
                           y3="4.22126"
                           yFract="0.50014929"
                           z3="8.63053"
                           zFract="0.38841269"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.35964"
                           xFract="0.75351185"
                           y3="4.20291"
                           yFract="0.49797512"
                           z3="4.17502"
                           zFract="0.18789469"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10417"
                           xFract="0.24930924"
                           y3="0.02046"
                           yFract="0.00242417"
                           z3="4.20236"
                           zFract="0.18912511"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.01533"
                           xFract="-0.00181635"
                           y3="2.11624"
                           yFract="0.25073934"
                           z3="4.22515"
                           zFract="0.19015077"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.03534"
                           xFract="-0.0041872"
                           y3="2.10346"
                           yFract="0.24922512"
                           z3="8.48326"
                           zFract="0.38178488"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.04003"
                           xFract="0.24170972"
                           y3="4.22119"
                           yFract="0.500141"
                           z3="8.46036"
                           zFract="0.38075428"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2502"
                           xFract="0.5035782"
                           y3="6.39707"
                           yFract="0.75794668"
                           z3="8.48445"
                           zFract="0.38183843"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.09729"
                           xFract="0.24849408"
                           y3="2.10985"
                           yFract="0.24998223"
                           z3="6.33251"
                           zFract="0.28499145"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.00552"
                           xFract="-0.00065403"
                           y3="6.33871"
                           yFract="0.75103199"
                           z3="4.20231"
                           zFract="0.18912286"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.26781"
                           xFract="0.50566469"
                           y3="4.21783"
                           yFract="0.49974289"
                           z3="6.16778"
                           zFract="0.27757786"/>
                     <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="-0.02898"
                           xFract="-0.00343365"
                           y3="2.12892"
                           yFract="0.25224171"
                           z3="6.3359"
                           zFract="0.28514401"/>
                     <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="2.10151"
                           xFract="0.24899408"
                           y3="-0.01462"
                           yFract="-0.00173223"
                           z3="6.3884"
                           zFract="0.28750675"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
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                           xFract="-0.01246327"
                           y3="-0.02345"
                           yFract="-0.00277844"
                           z3="4.27608"
                           zFract="0.19244284"/>
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                           id="a48"
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                           xFract="-0.00166114"
                           y3="-0.00177"
                           yFract="-0.00020972"
                           z3="8.47292"
                           zFract="0.38131953"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.24004"
                           xFract="0.26540758"
                           y3="2.11877"
                           yFract="0.2510391"
                           z3="4.19795"
                           zFract="0.18892664"/>
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                           x3="2.13163"
                           xFract="0.2525628"
                           y3="2.12789"
                           yFract="0.25211967"
                           z3="8.54774"
                           zFract="0.38468677"/>
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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="4.22217"
                           xFract="0.50025711"
                           y3="2.12156"
                           yFract="0.25136967"
                           z3="6.32438"
                           zFract="0.28462556"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.7489218"
                           y3="0.00809"
                           yFract="0.00095853"
                           z3="6.36441"
                           zFract="0.28642709"/>
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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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                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a30 a67" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a68" order="S"/>
                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a78" order="S"/>
                     <bond atomRefs2="a34 a81" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.48">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.23856"
                           xFract="0.50219905"
                           y3="4.19129"
                           yFract="0.49659834"
                           z3="10.03414"
                           zFract="0.45158146"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2139"
                           xFract="0.49927725"
                           y3="2.0908"
                           yFract="0.24772512"
                           z3="4.21536"
                           zFract="0.18971017"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.33071"
                           xFract="0.75008412"
                           y3="6.32993"
                           yFract="0.74999171"
                           z3="6.35457"
                           zFract="0.28598425"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.23598"
                           xFract="0.50189336"
                           y3="2.05522"
                           yFract="0.24350948"
                           z3="8.51684"
                           zFract="0.38329613"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.10815"
                           xFract="0.24978081"
                           y3="6.34026"
                           yFract="0.75121564"
                           z3="6.35651"
                           zFract="0.28607156"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.33169"
                           xFract="0.75020024"
                           y3="0.01534"
                           yFract="0.00181754"
                           z3="8.42305"
                           zFract="0.37907516"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.01902"
                           xFract="-0.00225355"
                           y3="6.34203"
                           yFract="0.75142536"
                           z3="8.45719"
                           zFract="0.38061161"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21155"
                           xFract="0.49899882"
                           y3="6.34818"
                           yFract="0.75215403"
                           z3="4.23902"
                           zFract="0.19077498"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.21055"
                           xFract="0.49888033"
                           y3="-0.00512"
                           yFract="-0.00060664"
                           z3="6.33876"
                           zFract="0.28527273"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1200"
                           xFract="0.25118483"
                           y3="4.23808"
                           yFract="0.50214218"
                           z3="4.18739"
                           zFract="0.1884514"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.09817"
                           xFract="0.24859834"
                           y3="0.00637"
                           yFract="0.00075474"
                           z3="8.44407"
                           zFract="0.38002115"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.01182"
                           xFract="-0.00140047"
                           y3="-0.00474"
                           yFract="-0.00056161"
                           z3="6.33649"
                           zFract="0.28517057"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.30506"
                           xFract="0.74704502"
                           y3="2.14333"
                           yFract="0.25394905"
                           z3="6.35159"
                           zFract="0.28585014"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="-0.04072"
                           xFract="-0.00482464"
                           y3="4.23992"
                           yFract="0.50236019"
                           z3="6.3387"
                           zFract="0.28527003"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.30075"
                           xFract="0.74653436"
                           y3="0.00177"
                           yFract="0.00020972"
                           z3="4.20337"
                           zFract="0.18917057"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.39109"
                           xFract="0.75723815"
                           y3="4.22123"
                           yFract="0.50014573"
                           z3="8.63129"
                           zFract="0.38844689"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.35954"
                           xFract="0.7535"
                           y3="4.20294"
                           yFract="0.49797867"
                           z3="4.17511"
                           zFract="0.18789874"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10428"
                           xFract="0.24932227"
                           y3="0.02042"
                           yFract="0.00241943"
                           z3="4.20247"
                           zFract="0.18913006"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.01532"
                           xFract="-0.00181517"
                           y3="2.11629"
                           yFract="0.25074526"
                           z3="4.22515"
                           zFract="0.19015077"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.0353"
                           xFract="-0.00418246"
                           y3="2.10338"
                           yFract="0.24921564"
                           z3="8.48347"
                           zFract="0.38179433"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.03987"
                           xFract="0.24169076"
                           y3="4.22121"
                           yFract="0.50014336"
                           z3="8.46067"
                           zFract="0.38076823"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.25021"
                           xFract="0.50357938"
                           y3="6.39711"
                           yFract="0.75795142"
                           z3="8.48488"
                           zFract="0.38185779"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.0973"
                           xFract="0.24849526"
                           y3="2.10989"
                           yFract="0.24998697"
                           z3="6.33275"
                           zFract="0.28500225"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.00549"
                           xFract="-0.00065047"
                           y3="6.33871"
                           yFract="0.75103199"
                           z3="4.20234"
                           zFract="0.18912421"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.26761"
                           xFract="0.505641"
                           y3="4.21782"
                           yFract="0.49974171"
                           z3="6.16807"
                           zFract="0.27759091"/>
                     <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="-0.02905"
                           xFract="-0.00344194"
                           y3="2.12893"
                           yFract="0.25224289"
                           z3="6.33637"
                           zFract="0.28516517"/>
                     <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="2.10159"
                           xFract="0.24900355"
                           y3="-0.01459"
                           yFract="-0.00172867"
                           z3="6.38876"
                           zFract="0.28752295"/>
                     <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="-0.10504"
                           xFract="-0.0124455"
                           y3="-0.02355"
                           yFract="-0.00279028"
                           z3="4.27627"
                           zFract="0.1924514"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.01394"
                           xFract="-0.00165166"
                           y3="-0.00173"
                           yFract="-0.00020498"
                           z3="8.47304"
                           zFract="0.38132493"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a50"
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                           xFract="0.26540995"
                           y3="2.11881"
                           yFract="0.25104384"
                           z3="4.19803"
                           zFract="0.18893024"/>
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                           xFract="0.25256517"
                           y3="2.12806"
                           yFract="0.25213981"
                           z3="8.54831"
                           zFract="0.38471242"/>
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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="0.50026066"
                           y3="2.12156"
                           yFract="0.25136967"
                           z3="6.32468"
                           zFract="0.28463906"/>
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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="0.74893009"
                           y3="0.00806"
                           yFract="0.00095498"
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                           yFract="0.0000"
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                           xFract="0.7328282"
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                           xFract="0.0000"
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                           xFract="0.2500"
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                           xFract="0.25375474"
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                           yFract="0.50335782"
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                           xFract="-0.00337559"
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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.49">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.50218483"
                           y3="4.19198"
                           yFract="0.49668009"
                           z3="10.0348"
                           zFract="0.45161116"/>
                     <atom elementType="Ni"
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                           xFract="0.49924882"
                           y3="2.09084"
                           yFract="0.24772986"
                           z3="4.2156"
                           zFract="0.18972097"/>
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                           xFract="0.75007227"
                           y3="6.32999"
                           yFract="0.74999882"
                           z3="6.3549"
                           zFract="0.2859991"/>
                     <atom elementType="Ni"
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                           x3="4.23604"
                           xFract="0.50190047"
                           y3="2.05532"
                           yFract="0.24352133"
                           z3="8.51751"
                           zFract="0.38332628"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="2.1081"
                           xFract="0.24977488"
                           y3="6.34009"
                           yFract="0.7511955"
                           z3="6.3569"
                           zFract="0.28608911"/>
                     <atom elementType="Ni"
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                           x3="6.33189"
                           xFract="0.75022393"
                           y3="0.01532"
                           yFract="0.00181517"
                           z3="8.42331"
                           zFract="0.37908686"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.01906"
                           xFract="-0.00225829"
                           y3="6.3422"
                           yFract="0.7514455"
                           z3="8.45736"
                           zFract="0.38061926"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2115"
                           xFract="0.49899289"
                           y3="6.34809"
                           yFract="0.75214336"
                           z3="4.23932"
                           zFract="0.19078848"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.21073"
                           xFract="0.49890166"
                           y3="-0.00513"
                           yFract="-0.00060782"
                           z3="6.33937"
                           zFract="0.28530018"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11981"
                           xFract="0.25116232"
                           y3="4.23793"
                           yFract="0.50212441"
                           z3="4.18762"
                           zFract="0.18846175"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.09826"
                           xFract="0.248609"
                           y3="0.00646"
                           yFract="0.0007654"
                           z3="8.44444"
                           zFract="0.3800378"/>
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                           id="a16"
                           x3="-0.01171"
                           xFract="-0.00138744"
                           y3="-0.00458"
                           yFract="-0.00054265"
                           z3="6.33658"
                           zFract="0.28517462"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.30516"
                           xFract="0.74705687"
                           y3="2.14334"
                           yFract="0.25395024"
                           z3="6.35192"
                           zFract="0.28586499"/>
                     <atom elementType="Mg"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="-0.04086"
                           xFract="-0.00484123"
                           y3="4.23982"
                           yFract="0.50234834"
                           z3="6.33883"
                           zFract="0.28527588"/>
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                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.30098"
                           xFract="0.74656161"
                           y3="0.00188"
                           yFract="0.00022275"
                           z3="4.20355"
                           zFract="0.18917867"/>
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                           x3="6.39112"
                           xFract="0.75724171"
                           y3="4.22119"
                           yFract="0.500141"
                           z3="8.6323"
                           zFract="0.38849235"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a25"
                           x3="6.35941"
                           xFract="0.7534846"
                           y3="4.20296"
                           yFract="0.49798104"
                           z3="4.17524"
                           zFract="0.18790459"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="2.10443"
                           xFract="0.24934005"
                           y3="0.02038"
                           yFract="0.00241469"
                           z3="4.20263"
                           zFract="0.18913726"/>
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                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a30"
                           x3="-0.0153"
                           xFract="-0.0018128"
                           y3="2.11634"
                           yFract="0.25075118"
                           z3="4.22515"
                           zFract="0.19015077"/>
                     <atom elementType="Cu"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a32"
                           x3="-0.03525"
                           xFract="-0.00417654"
                           y3="2.10327"
                           yFract="0.24920261"
                           z3="8.48376"
                           zFract="0.38180738"/>
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                           xFract="0.24166706"
                           y3="4.22124"
                           yFract="0.50014692"
                           z3="8.46108"
                           zFract="0.38078668"/>
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                           xFract="0.50358175"
                           y3="6.39716"
                           yFract="0.75795735"
                           z3="8.48544"
                           zFract="0.38188299"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.09733"
                           xFract="0.24849882"
                           y3="2.10995"
                           yFract="0.24999408"
                           z3="6.33308"
                           zFract="0.2850171"/>
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                           xFract="-0.00064692"
                           y3="6.33872"
                           yFract="0.75103318"
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                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
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                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
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                     <bond atomRefs2="a41 a65" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.51">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="4.23724"
                           xFract="0.50204265"
                           y3="4.19662"
                           yFract="0.49722986"
                           z3="10.04709"
                           zFract="0.45216427"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.21436"
                           xFract="0.49933175"
                           y3="2.09087"
                           yFract="0.24773341"
                           z3="4.21851"
                           zFract="0.18985194"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.33074"
                           xFract="0.75008768"
                           y3="6.33115"
                           yFract="0.75013626"
                           z3="6.35699"
                           zFract="0.28609316"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.23608"
                           xFract="0.50190521"
                           y3="2.05539"
                           yFract="0.24352962"
                           z3="8.52191"
                           zFract="0.3835243"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1067"
                           xFract="0.249609"
                           y3="6.33785"
                           yFract="0.75093009"
                           z3="6.35995"
                           zFract="0.28622637"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3341"
                           xFract="0.75048578"
                           y3="0.01475"
                           yFract="0.00174763"
                           z3="8.4247"
                           zFract="0.37914941"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.01949"
                           xFract="-0.00230924"
                           y3="6.34322"
                           yFract="0.75156635"
                           z3="8.45873"
                           zFract="0.38068092"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21172"
                           xFract="0.49901896"
                           y3="6.34775"
                           yFract="0.75210308"
                           z3="4.2419"
                           zFract="0.19090459"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.21184"
                           xFract="0.49903318"
                           y3="-0.00541"
                           yFract="-0.000641"
                           z3="6.34184"
                           zFract="0.28541134"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1180"
                           xFract="0.25094787"
                           y3="4.23703"
                           yFract="0.50201777"
                           z3="4.19001"
                           zFract="0.18856931"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.09765"
                           xFract="0.24853673"
                           y3="0.00746"
                           yFract="0.00088389"
                           z3="8.4478"
                           zFract="0.38018902"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.0110"
                           xFract="-0.00130332"
                           y3="-0.00309"
                           yFract="-0.00036611"
                           z3="6.33868"
                           zFract="0.28526913"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.30677"
                           xFract="0.74724763"
                           y3="2.14369"
                           yFract="0.25399171"
                           z3="6.35411"
                           zFract="0.28596355"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="-0.04031"
                           xFract="-0.00477607"
                           y3="4.23896"
                           yFract="0.50224645"
                           z3="6.34137"
                           zFract="0.28539019"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.30079"
                           xFract="0.7465391"
                           y3="0.00287"
                           yFract="0.00034005"
                           z3="4.20412"
                           zFract="0.18920432"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.39264"
                           xFract="0.7574218"
                           y3="4.22144"
                           yFract="0.50017062"
                           z3="8.63854"
                           zFract="0.38877318"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.35886"
                           xFract="0.75341943"
                           y3="4.20322"
                           yFract="0.49801185"
                           z3="4.17619"
                           zFract="0.18794734"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10503"
                           xFract="0.24941114"
                           y3="0.01991"
                           yFract="0.002359"
                           z3="4.2041"
                           zFract="0.18920342"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.01529"
                           xFract="-0.00181161"
                           y3="2.11687"
                           yFract="0.25081398"
                           z3="4.22457"
                           zFract="0.19012466"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.03418"
                           xFract="-0.00404976"
                           y3="2.10222"
                           yFract="0.2490782"
                           z3="8.48601"
                           zFract="0.38190864"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.03671"
                           xFract="0.24131635"
                           y3="4.22097"
                           yFract="0.50011493"
                           z3="8.46359"
                           zFract="0.38089964"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.25088"
                           xFract="0.50365877"
                           y3="6.39823"
                           yFract="0.75808412"
                           z3="8.48983"
                           zFract="0.38208056"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.09693"
                           xFract="0.24845142"
                           y3="2.11131"
                           yFract="0.25015521"
                           z3="6.33588"
                           zFract="0.28514311"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.00501"
                           xFract="-0.0005936"
                           y3="6.3371"
                           yFract="0.75084123"
                           z3="4.20313"
                           zFract="0.18915977"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.26384"
                           xFract="0.50519431"
                           y3="4.21755"
                           yFract="0.49970972"
                           z3="6.17146"
                           zFract="0.27774347"/>
                     <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="-0.03166"
                           xFract="-0.00375118"
                           y3="2.12824"
                           yFract="0.25216114"
                           z3="6.34235"
                           zFract="0.28543429"/>
                     <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="2.10199"
                           xFract="0.24905095"
                           y3="-0.01425"
                           yFract="-0.00168839"
                           z3="6.39373"
                           zFract="0.28774662"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.10297"
                           xFract="-0.01220024"
                           y3="-0.02518"
                           yFract="-0.00298341"
                           z3="4.27951"
                           zFract="0.19259721"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.01401"
                           xFract="-0.00165995"
                           y3="-0.00123"
                           yFract="-0.00014573"
                           z3="8.47501"
                           zFract="0.38141359"/>
                     <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="2.23948"
                           xFract="0.26534123"
                           y3="2.11908"
                           yFract="0.25107583"
                           z3="4.19849"
                           zFract="0.18895095"/>
                     <atom elementType="O"
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                           x3="2.13365"
                           xFract="0.25280213"
                           y3="2.13068"
                           yFract="0.25245024"
                           z3="8.55414"
                           zFract="0.3849748"/>
                     <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="4.2225"
                           xFract="0.50029621"
                           y3="2.12085"
                           yFract="0.25128555"
                           z3="6.32855"
                           zFract="0.28481323"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="6.32027"
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                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a28 a66" order="S"/>
                     <bond atomRefs2="a28 a49" order="S"/>
                     <bond atomRefs2="a28 a76" order="S"/>
                     <bond atomRefs2="a29 a62" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a29 a69" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a30 a67" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a68" order="S"/>
                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a78" order="S"/>
                     <bond atomRefs2="a34 a81" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.53">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.2365"
                           xFract="0.50195498"
                           y3="4.20062"
                           yFract="0.49770379"
                           z3="10.0515"
                           zFract="0.45236274"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2158"
                           xFract="0.49950237"
                           y3="2.09059"
                           yFract="0.24770024"
                           z3="4.2212"
                           zFract="0.189973"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.33134"
                           xFract="0.75015877"
                           y3="6.33193"
                           yFract="0.75022867"
                           z3="6.35865"
                           zFract="0.28616787"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2363"
                           xFract="0.50193128"
                           y3="2.05514"
                           yFract="0.2435"
                           z3="8.5252"
                           zFract="0.38367237"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.10525"
                           xFract="0.2494372"
                           y3="6.3366"
                           yFract="0.75078199"
                           z3="6.36251"
                           zFract="0.28634158"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.33552"
                           xFract="0.75065403"
                           y3="0.01429"
                           yFract="0.00169313"
                           z3="8.42602"
                           zFract="0.37920882"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.01995"
                           xFract="-0.00236374"
                           y3="6.34381"
                           yFract="0.75163626"
                           z3="8.46003"
                           zFract="0.38073942"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21223"
                           xFract="0.49907938"
                           y3="6.34765"
                           yFract="0.75209123"
                           z3="4.24405"
                           zFract="0.19100135"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.21223"
                           xFract="0.49907938"
                           y3="-0.0058"
                           yFract="-0.0006872"
                           z3="6.34285"
                           zFract="0.2854568"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1169"
                           xFract="0.25081754"
                           y3="4.23663"
                           yFract="0.50197038"
                           z3="4.19161"
                           zFract="0.18864131"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.09683"
                           xFract="0.24843957"
                           y3="0.00813"
                           yFract="0.00096327"
                           z3="8.45089"
                           zFract="0.38032808"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.01046"
                           xFract="-0.00123934"
                           y3="-0.00228"
                           yFract="-0.00027014"
                           z3="6.34108"
                           zFract="0.28537714"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.30781"
                           xFract="0.74737085"
                           y3="2.14431"
                           yFract="0.25406517"
                           z3="6.35606"
                           zFract="0.28605131"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="-0.03966"
                           xFract="-0.00469905"
                           y3="4.23857"
                           yFract="0.50220024"
                           z3="6.34428"
                           zFract="0.28552115"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.30007"
                           xFract="0.74645379"
                           y3="0.00342"
                           yFract="0.00040521"
                           z3="4.20426"
                           zFract="0.18921062"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.39361"
                           xFract="0.75753673"
                           y3="4.22195"
                           yFract="0.50023104"
                           z3="8.64302"
                           zFract="0.3889748"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.35854"
                           xFract="0.75338152"
                           y3="4.20344"
                           yFract="0.49803791"
                           z3="4.17747"
                           zFract="0.18800495"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10528"
                           xFract="0.24944076"
                           y3="0.01938"
                           yFract="0.00229621"
                           z3="4.20556"
                           zFract="0.18926913"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.01541"
                           xFract="-0.00182583"
                           y3="2.11725"
                           yFract="0.250859"
                           z3="4.22418"
                           zFract="0.19010711"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.03351"
                           xFract="-0.00397038"
                           y3="2.10146"
                           yFract="0.24898815"
                           z3="8.48816"
                           zFract="0.3820054"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.03364"
                           xFract="0.24095261"
                           y3="4.22088"
                           yFract="0.50010427"
                           z3="8.46583"
                           zFract="0.38100045"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.25157"
                           xFract="0.50374052"
                           y3="6.39918"
                           yFract="0.75819668"
                           z3="8.49356"
                           zFract="0.38224842"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.09643"
                           xFract="0.24839218"
                           y3="2.11222"
                           yFract="0.25026303"
                           z3="6.33813"
                           zFract="0.28524437"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.00468"
                           xFract="-0.0005545"
                           y3="6.33559"
                           yFract="0.75066232"
                           z3="4.20405"
                           zFract="0.18920117"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.26173"
                           xFract="0.50494431"
                           y3="4.21736"
                           yFract="0.4996872"
                           z3="6.17378"
                           zFract="0.27784788"/>
                     <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="-0.03364"
                           xFract="-0.00398578"
                           y3="2.12763"
                           yFract="0.25208886"
                           z3="6.34649"
                           zFract="0.28562061"/>
                     <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="2.10215"
                           xFract="0.24906991"
                           y3="-0.01386"
                           yFract="-0.00164218"
                           z3="6.39793"
                           zFract="0.28793564"/>
                     <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="-0.10148"
                           xFract="-0.0120237"
                           y3="-0.02619"
                           yFract="-0.00310308"
                           z3="4.28221"
                           zFract="0.19271872"/>
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                           id="a48"
                           x3="-0.0144"
                           xFract="-0.00170616"
                           y3="-0.00066"
                           yFract="-0.0000782"
                           z3="8.47708"
                           zFract="0.38150675"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.26522867"
                           y3="2.11909"
                           yFract="0.25107701"
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                           zFract="0.18897975"/>
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                           xFract="0.25308531"
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                           yFract="0.25273341"
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                           zFract="0.38513996"/>
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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="0.50029976"
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                           yFract="0.25121209"
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                           zFract="0.28495275"/>
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                           xFract="0.7500"
                           y3="0.0000"
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                           xFract="0.25372986"
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                           yFract="0.5036173"
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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.54">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.50192062"
                           y3="4.20227"
                           yFract="0.49789929"
                           z3="10.05494"
                           zFract="0.45251755"/>
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                           xFract="0.49955569"
                           y3="2.09037"
                           yFract="0.24767417"
                           z3="4.22233"
                           zFract="0.19002385"/>
                     <atom elementType="Ni"
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                           xFract="0.75020379"
                           y3="6.3320"
                           yFract="0.75023697"
                           z3="6.35939"
                           zFract="0.28620117"/>
                     <atom elementType="Ni"
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                           x3="4.23666"
                           xFract="0.50197393"
                           y3="2.05493"
                           yFract="0.24347512"
                           z3="8.52661"
                           zFract="0.38373582"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.24936374"
                           y3="6.33675"
                           yFract="0.75079976"
                           z3="6.3636"
                           zFract="0.28639064"/>
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                           x3="6.33562"
                           xFract="0.75066588"
                           y3="0.01427"
                           yFract="0.00169076"
                           z3="8.42691"
                           zFract="0.37924887"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
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                           xFract="-0.002391"
                           y3="6.34387"
                           yFract="0.75164336"
                           z3="8.46077"
                           zFract="0.38077273"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21258"
                           xFract="0.49912085"
                           y3="6.34768"
                           yFract="0.75209479"
                           z3="4.24497"
                           zFract="0.19104275"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.21194"
                           xFract="0.49904502"
                           y3="-0.00607"
                           yFract="-0.00071919"
                           z3="6.34304"
                           zFract="0.28546535"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11682"
                           xFract="0.25080806"
                           y3="4.23665"
                           yFract="0.50197275"
                           z3="4.19188"
                           zFract="0.18865347"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.09658"
                           xFract="0.24840995"
                           y3="0.00821"
                           yFract="0.00097275"
                           z3="8.45239"
                           zFract="0.38039559"/>
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                           id="a16"
                           x3="-0.01035"
                           xFract="-0.0012263"
                           y3="-0.00226"
                           yFract="-0.00026777"
                           z3="6.34226"
                           zFract="0.28543024"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.30792"
                           xFract="0.74738389"
                           y3="2.14475"
                           yFract="0.2541173"
                           z3="6.35704"
                           zFract="0.28609541"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="-0.03951"
                           xFract="-0.00468128"
                           y3="4.23863"
                           yFract="0.50220735"
                           z3="6.34573"
                           zFract="0.28558641"/>
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                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.29995"
                           xFract="0.74643957"
                           y3="0.00338"
                           yFract="0.00040047"
                           z3="4.20426"
                           zFract="0.18921062"/>
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                           x3="6.39344"
                           xFract="0.75751659"
                           y3="4.22231"
                           yFract="0.5002737"
                           z3="8.64478"
                           zFract="0.38905401"/>
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                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.35846"
                           xFract="0.75337204"
                           y3="4.20353"
                           yFract="0.49804858"
                           z3="4.17843"
                           zFract="0.18804815"/>
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                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10527"
                           xFract="0.24943957"
                           y3="0.01909"
                           yFract="0.00226185"
                           z3="4.20635"
                           zFract="0.18930468"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.01554"
                           xFract="-0.00184123"
                           y3="2.11733"
                           yFract="0.25086848"
                           z3="4.22425"
                           zFract="0.19011026"/>
                     <atom elementType="Cu"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a32"
                           x3="-0.03356"
                           xFract="-0.0039763"
                           y3="2.10129"
                           yFract="0.24896801"
                           z3="8.48928"
                           zFract="0.38205581"/>
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                           x3="2.03226"
                           xFract="0.2407891"
                           y3="4.22109"
                           yFract="0.50012915"
                           z3="8.46713"
                           zFract="0.38105896"/>
                     <atom elementType="Zn"
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                           xFract="0.50377133"
                           y3="6.39942"
                           yFract="0.75822512"
                           z3="8.49525"
                           zFract="0.38232448"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
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                     <bond atomRefs2="a40 a52" order="S"/>
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                     <bond atomRefs2="a40 a59" 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.56">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="4.23532"
                           xFract="0.50181517"
                           y3="4.20906"
                           yFract="0.49870379"
                           z3="10.06738"
                           zFract="0.45307741"/>
                     <atom elementType="Ni"
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                           x3="4.21736"
                           xFract="0.4996872"
                           y3="2.08954"
                           yFract="0.24757583"
                           z3="4.22677"
                           zFract="0.19022367"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.33308"
                           xFract="0.75036493"
                           y3="6.33216"
                           yFract="0.75025592"
                           z3="6.3625"
                           zFract="0.28634113"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.23814"
                           xFract="0.50214929"
                           y3="2.05414"
                           yFract="0.24338152"
                           z3="8.53231"
                           zFract="0.38399235"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.10252"
                           xFract="0.24911374"
                           y3="6.33767"
                           yFract="0.75090877"
                           z3="6.36799"
                           zFract="0.28658821"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.33547"
                           xFract="0.7506481"
                           y3="0.01449"
                           yFract="0.00171682"
                           z3="8.43081"
                           zFract="0.37942439"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.02116"
                           xFract="-0.00250711"
                           y3="6.34412"
                           yFract="0.75167299"
                           z3="8.46403"
                           zFract="0.38091944"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21391"
                           xFract="0.49927844"
                           y3="6.34774"
                           yFract="0.7521019"
                           z3="4.24863"
                           zFract="0.19120747"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.21047"
                           xFract="0.49887085"
                           y3="-0.00717"
                           yFract="-0.00084953"
                           z3="6.34431"
                           zFract="0.2855225"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11669"
                           xFract="0.25079265"
                           y3="4.23687"
                           yFract="0.50199882"
                           z3="4.19281"
                           zFract="0.18869532"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.09582"
                           xFract="0.24831991"
                           y3="0.00838"
                           yFract="0.00099289"
                           z3="8.4586"
                           zFract="0.38067507"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.01017"
                           xFract="-0.00120498"
                           y3="-0.00231"
                           yFract="-0.0002737"
                           z3="6.34701"
                           zFract="0.28564401"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.30799"
                           xFract="0.74739218"
                           y3="2.14647"
                           yFract="0.25432109"
                           z3="6.36118"
                           zFract="0.28628173"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="-0.03898"
                           xFract="-0.00461848"
                           y3="4.2390"
                           yFract="0.50225118"
                           z3="6.3513"
                           zFract="0.28583708"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.2999"
                           xFract="0.74643365"
                           y3="0.0030"
                           yFract="0.00035545"
                           z3="4.20454"
                           zFract="0.18922322"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.39224"
                           xFract="0.75737441"
                           y3="4.22386"
                           yFract="0.50045735"
                           z3="8.65202"
                           zFract="0.38937984"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.35816"
                           xFract="0.75333649"
                           y3="4.20381"
                           yFract="0.49808175"
                           z3="4.18244"
                           zFract="0.18822862"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10522"
                           xFract="0.24943365"
                           y3="0.01791"
                           yFract="0.00212204"
                           z3="4.20958"
                           zFract="0.18945005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.01614"
                           xFract="-0.00191232"
                           y3="2.11757"
                           yFract="0.25089692"
                           z3="4.2249"
                           zFract="0.19013951"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.03418"
                           xFract="-0.00404976"
                           y3="2.10075"
                           yFract="0.24890403"
                           z3="8.49391"
                           zFract="0.38226418"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.02705"
                           xFract="0.2401718"
                           y3="4.22211"
                           yFract="0.50025"
                           z3="8.47253"
                           zFract="0.38130198"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2528"
                           xFract="0.50388626"
                           y3="6.40011"
                           yFract="0.75830687"
                           z3="8.50202"
                           zFract="0.38262916"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.09512"
                           xFract="0.24823697"
                           y3="2.11226"
                           yFract="0.25026777"
                           z3="6.34211"
                           zFract="0.28542349"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.0044"
                           xFract="-0.00052133"
                           y3="6.33424"
                           yFract="0.75050237"
                           z3="4.20694"
                           zFract="0.18933123"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.26282"
                           xFract="0.50507346"
                           y3="4.21737"
                           yFract="0.49968839"
                           z3="6.17822"
                           zFract="0.2780477"/>
                     <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="-0.03506"
                           xFract="-0.00415403"
                           y3="2.12711"
                           yFract="0.25202725"
                           z3="6.35429"
                           zFract="0.28597165"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.10153"
                           xFract="0.24899645"
                           y3="-0.01214"
                           yFract="-0.00143839"
                           z3="6.40882"
                           zFract="0.28842574"/>
                     <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="-0.1001"
                           xFract="-0.01186019"
                           y3="-0.02794"
                           yFract="-0.00331043"
                           z3="4.28771"
                           zFract="0.19296625"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.01535"
                           xFract="-0.00181872"
                           y3="0.00137"
                           yFract="0.00016232"
                           z3="8.48433"
                           zFract="0.38183303"/>
                     <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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                           x3="2.2363"
                           xFract="0.26496445"
                           y3="2.11794"
                           yFract="0.25094076"
                           z3="4.20275"
                           zFract="0.18914266"/>
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                           x3="2.14226"
                           xFract="0.25382227"
                           y3="2.13959"
                           yFract="0.25350592"
                           z3="8.5646"
                           zFract="0.38544554"/>
                     <atom elementType="O"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="4.22184"
                           xFract="0.50021801"
                           y3="2.12013"
                           yFract="0.25120024"
                           z3="6.33947"
                           zFract="0.28530468"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a28 a69" order="S"/>
                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a28 a66" order="S"/>
                     <bond atomRefs2="a28 a49" order="S"/>
                     <bond atomRefs2="a28 a76" order="S"/>
                     <bond atomRefs2="a29 a62" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a29 a69" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a30 a67" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a68" order="S"/>
                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a34 a78" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a81" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.58">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.23529"
                           xFract="0.50181161"
                           y3="4.21187"
                           yFract="0.49903673"
                           z3="10.07068"
                           zFract="0.45322592"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2170"
                           xFract="0.49964455"
                           y3="2.08925"
                           yFract="0.24754147"
                           z3="4.22835"
                           zFract="0.19029478"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.33339"
                           xFract="0.75040166"
                           y3="6.33209"
                           yFract="0.75024763"
                           z3="6.36388"
                           zFract="0.28640324"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.23878"
                           xFract="0.50222512"
                           y3="2.0539"
                           yFract="0.24335308"
                           z3="8.53458"
                           zFract="0.38409451"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.10212"
                           xFract="0.24906635"
                           y3="6.33837"
                           yFract="0.75099171"
                           z3="6.36971"
                           zFract="0.28666562"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.33476"
                           xFract="0.75056398"
                           y3="0.01489"
                           yFract="0.00176422"
                           z3="8.43273"
                           zFract="0.3795108"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.02158"
                           xFract="-0.00255687"
                           y3="6.3442"
                           yFract="0.75168246"
                           z3="8.46566"
                           zFract="0.3809928"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21434"
                           xFract="0.49932938"
                           y3="6.34773"
                           yFract="0.75210071"
                           z3="4.25004"
                           zFract="0.19127093"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.20955"
                           xFract="0.49876185"
                           y3="-0.00761"
                           yFract="-0.00090166"
                           z3="6.34536"
                           zFract="0.28556976"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1169"
                           xFract="0.25081754"
                           y3="4.23711"
                           yFract="0.50202725"
                           z3="4.19298"
                           zFract="0.18870297"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.09584"
                           xFract="0.24832227"
                           y3="0.00829"
                           yFract="0.00098223"
                           z3="8.46121"
                           zFract="0.38079253"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.0104"
                           xFract="-0.00123223"
                           y3="-0.00249"
                           yFract="-0.00029502"
                           z3="6.34885"
                           zFract="0.28572682"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.30759"
                           xFract="0.74734479"
                           y3="2.14707"
                           yFract="0.25439218"
                           z3="6.3630"
                           zFract="0.28636364"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="-0.03887"
                           xFract="-0.00460545"
                           y3="4.23925"
                           yFract="0.50228081"
                           z3="6.3532"
                           zFract="0.28592259"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.30039"
                           xFract="0.74649171"
                           y3="0.00261"
                           yFract="0.00030924"
                           z3="4.20493"
                           zFract="0.18924077"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.39121"
                           xFract="0.75725237"
                           y3="4.22456"
                           yFract="0.50054028"
                           z3="8.65502"
                           zFract="0.38951485"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.35808"
                           xFract="0.75332701"
                           y3="4.20386"
                           yFract="0.49808768"
                           z3="4.18418"
                           zFract="0.18830693"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10516"
                           xFract="0.24942654"
                           y3="0.01746"
                           yFract="0.00206872"
                           z3="4.21092"
                           zFract="0.18951035"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.01644"
                           xFract="-0.00194787"
                           y3="2.11759"
                           yFract="0.25089929"
                           z3="4.22562"
                           zFract="0.19017192"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.03486"
                           xFract="-0.00413033"
                           y3="2.10073"
                           yFract="0.24890166"
                           z3="8.49586"
                           zFract="0.38235194"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.02541"
                           xFract="0.23997749"
                           y3="4.22272"
                           yFract="0.50032227"
                           z3="8.47485"
                           zFract="0.38140639"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.25304"
                           xFract="0.50391469"
                           y3="6.40005"
                           yFract="0.75829976"
                           z3="8.50463"
                           zFract="0.38274662"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.09475"
                           xFract="0.24819313"
                           y3="2.11207"
                           yFract="0.25024526"
                           z3="6.34327"
                           zFract="0.2854757"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.00435"
                           xFract="-0.0005154"
                           y3="6.33432"
                           yFract="0.75051185"
                           z3="4.20791"
                           zFract="0.18937489"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.26397"
                           xFract="0.50520972"
                           y3="4.21749"
                           yFract="0.49970261"
                           z3="6.17964"
                           zFract="0.27811161"/>
                     <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="-0.03487"
                           xFract="-0.00413152"
                           y3="2.12716"
                           yFract="0.25203318"
                           z3="6.35664"
                           zFract="0.28607741"/>
                     <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="2.1011"
                           xFract="0.2489455"
                           y3="-0.01147"
                           yFract="-0.001359"
                           z3="6.41262"
                           zFract="0.28859676"/>
                     <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="-0.1001"
                           xFract="-0.01186019"
                           y3="-0.02848"
                           yFract="-0.00337441"
                           z3="4.28929"
                           zFract="0.19303735"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.01553"
                           xFract="-0.00184005"
                           y3="0.00215"
                           yFract="0.00025474"
                           z3="8.48726"
                           zFract="0.3819649"/>
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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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                           xFract="0.2649064"
                           y3="2.11719"
                           yFract="0.2508519"
                           z3="4.2042"
                           zFract="0.18920792"/>
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                           xFract="0.25404621"
                           y3="2.14182"
                           yFract="0.25377014"
                           z3="8.56681"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.5001872"
                           y3="2.12039"
                           yFract="0.25123104"
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                           zFract="0.28542574"/>
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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="0.00925"
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                           xFract="0.73290403"
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                           xFract="0.74515877"
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                           xFract="0.0000"
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                           yFract="0.74995972"
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                           xFract="0.2500"
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                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           xFract="0.25363863"
                           y3="4.24964"
                           yFract="0.50351185"
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                           xFract="0.0000"
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                           yFract="0.5000"
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                           xFract="-0.00486848"
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                           xFract="0.2500"
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                           xFract="0.25292654"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               </molecule>
               <molecule id="calculation.position.59">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.5018128"
                           y3="4.21047"
                           yFract="0.49887085"
                           z3="10.06903"
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                           xFract="0.49966588"
                           y3="2.0894"
                           yFract="0.24755924"
                           z3="4.22756"
                           zFract="0.19025923"/>
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                           xFract="0.75038389"
                           y3="6.33213"
                           yFract="0.75025237"
                           z3="6.36319"
                           zFract="0.28637219"/>
                     <atom elementType="Ni"
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                           x3="4.23846"
                           xFract="0.5021872"
                           y3="2.05402"
                           yFract="0.2433673"
                           z3="8.53344"
                           zFract="0.3840432"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
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                           xFract="0.24909005"
                           y3="6.33802"
                           yFract="0.75095024"
                           z3="6.36885"
                           zFract="0.28662691"/>
                     <atom elementType="Ni"
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                           x3="6.33512"
                           xFract="0.75060664"
                           y3="0.01469"
                           yFract="0.00174052"
                           z3="8.43177"
                           zFract="0.3794676"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
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                           xFract="-0.00253199"
                           y3="6.34416"
                           yFract="0.75167773"
                           z3="8.46485"
                           zFract="0.38095635"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21412"
                           xFract="0.49930332"
                           y3="6.34774"
                           yFract="0.7521019"
                           z3="4.24934"
                           zFract="0.19123942"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.21001"
                           xFract="0.49881635"
                           y3="-0.00739"
                           yFract="-0.00087559"
                           z3="6.34484"
                           zFract="0.28554635"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11679"
                           xFract="0.2508045"
                           y3="4.23699"
                           yFract="0.50201303"
                           z3="4.19289"
                           zFract="0.18869892"/>
                     <atom elementType="Mg"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           xFract="0.24832109"
                           y3="0.00834"
                           yFract="0.00098815"
                           z3="8.45991"
                           zFract="0.38073402"/>
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                           x3="-0.01029"
                           xFract="-0.00121919"
                           y3="-0.0024"
                           yFract="-0.00028436"
                           z3="6.34793"
                           zFract="0.28568542"/>
                     <atom elementType="Mg"
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                           x3="6.30779"
                           xFract="0.74736848"
                           y3="2.14677"
                           yFract="0.25435664"
                           z3="6.36209"
                           zFract="0.28632268"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
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                           xFract="-0.00461137"
                           y3="4.23912"
                           yFract="0.5022654"
                           z3="6.35225"
                           zFract="0.28587984"/>
                     <atom elementType="Mg"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.30015"
                           xFract="0.74646327"
                           y3="0.0028"
                           yFract="0.00033175"
                           z3="4.20473"
                           zFract="0.18923177"/>
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                           x3="6.39173"
                           xFract="0.75731398"
                           y3="4.22421"
                           yFract="0.50049882"
                           z3="8.65352"
                           zFract="0.38944734"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.35812"
                           xFract="0.75333175"
                           y3="4.20384"
                           yFract="0.49808531"
                           z3="4.18331"
                           zFract="0.18826778"/>
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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="2.10519"
                           xFract="0.24943009"
                           y3="0.01769"
                           yFract="0.00209597"
                           z3="4.21025"
                           zFract="0.1894802"/>
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                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a30"
                           x3="-0.01629"
                           xFract="-0.00193009"
                           y3="2.11758"
                           yFract="0.2508981"
                           z3="4.22526"
                           zFract="0.19015572"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00409005"
                           y3="2.10074"
                           yFract="0.24890284"
                           z3="8.49488"
                           zFract="0.38230783"/>
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                           x3="2.02623"
                           xFract="0.24007464"
                           y3="4.22242"
                           yFract="0.50028673"
                           z3="8.47369"
                           zFract="0.38135419"/>
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                           xFract="0.50390047"
                           y3="6.40008"
                           yFract="0.75830332"
                           z3="8.50332"
                           zFract="0.38268767"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
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                     <bond atomRefs2="a9 a69" order="S"/>
                     <bond atomRefs2="a10 a63" order="S"/>
                     <bond atomRefs2="a10 a68" order="S"/>
                     <bond atomRefs2="a10 a71" order="S"/>
                     <bond atomRefs2="a11 a77" order="S"/>
                     <bond atomRefs2="a11 a80" order="S"/>
                     <bond atomRefs2="a11 a72" order="S"/>
                     <bond atomRefs2="a11 a73" order="S"/>
                     <bond atomRefs2="a11 a70" order="S"/>
                     <bond atomRefs2="a12 a57" order="S"/>
                     <bond atomRefs2="a12 a58" order="S"/>
                     <bond atomRefs2="a12 a53" order="S"/>
                     <bond atomRefs2="a12 a55" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a21" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a45" order="S"/>
                     <bond atomRefs2="a13 a77" order="S"/>
                     <bond atomRefs2="a13 a67" order="S"/>
                     <bond atomRefs2="a13 a64" order="S"/>
                     <bond atomRefs2="a13 a65" order="S"/>
                     <bond atomRefs2="a13 a70" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a50" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a66" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a51" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a58" order="S"/>
                     <bond atomRefs2="a16 a45" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a47" order="S"/>
                     <bond atomRefs2="a16 a43" order="S"/>
                     <bond atomRefs2="a17 a60" order="S"/>
                     <bond atomRefs2="a17 a61" order="S"/>
                     <bond atomRefs2="a17 a55" order="S"/>
                     <bond atomRefs2="a17 a53" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a17 a75" order="S"/>
                     <bond atomRefs2="a17 a41" order="S"/>
                     <bond atomRefs2="a18 a59" order="S"/>
                     <bond atomRefs2="a18 a54" order="S"/>
                     <bond atomRefs2="a18 a56" order="S"/>
                     <bond atomRefs2="a19 a67" order="S"/>
                     <bond atomRefs2="a19 a63" order="S"/>
                     <bond atomRefs2="a19 a68" order="S"/>
                     <bond atomRefs2="a19 a65" order="S"/>
                     <bond atomRefs2="a19 a43" order="S"/>
                     <bond atomRefs2="a20 a50" order="S"/>
                     <bond atomRefs2="a20 a44" order="S"/>
                     <bond atomRefs2="a20 a49" order="S"/>
                     <bond atomRefs2="a20 a42" order="S"/>
                     <bond atomRefs2="a20 a64" order="S"/>
                     <bond atomRefs2="a20 a52" order="S"/>
                     <bond atomRefs2="a21 a60" order="S"/>
                     <bond atomRefs2="a21 a54" order="S"/>
                     <bond atomRefs2="a21 a57" order="S"/>
                     <bond atomRefs2="a21 a55" order="S"/>
                     <bond atomRefs2="a22 a78" order="S"/>
                     <bond atomRefs2="a22 a81" order="S"/>
                     <bond atomRefs2="a22 a61" order="S"/>
                     <bond atomRefs2="a23 a56" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a54" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a79" order="S"/>
                     <bond atomRefs2="a24 a74" order="S"/>
                     <bond atomRefs2="a24 a76" order="S"/>
                     <bond atomRefs2="a24 a59" order="S"/>
                     <bond atomRefs2="a25 a80" order="S"/>
                     <bond atomRefs2="a25 a74" order="S"/>
                     <bond atomRefs2="a25 a75" order="S"/>
                     <bond atomRefs2="a25 a60" order="S"/>
                     <bond atomRefs2="a26 a44" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a46" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a28 a69" order="S"/>
                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a28 a66" order="S"/>
                     <bond atomRefs2="a28 a49" order="S"/>
                     <bond atomRefs2="a28 a76" order="S"/>
                     <bond atomRefs2="a29 a62" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a29 a69" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a30 a67" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a68" order="S"/>
                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a34 a78" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a81" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
            </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 -0.004 0.004 0.006 0.005 0.004 0.004 0.005 0.010 0.004 0.002 -0.001 -0.001 -0.001 0.002 -0.001 0.001 0.000 0.000 -0.001 0.000 0.005 0.004 -0.003 -0.002 0.000 -0.003 0.000 0.006 -0.001 0.002 0.014 -0.003 0.015 0.005 0.000 0.005 0.004 -0.001 0.004 0.000 0.003 -0.001 -0.001 0.007 -0.003 -0.000 0.008 -0.000 0.001 0.004 -0.002 -0.002 -0.001 0.009 0.001 -0.001 0.009 0.002 0.001 0.006 0.003 0.015 0.008 0.005 0.002 0.004 0.003 -0.002 0.009 0.008 0.011 0.014 0.011 0.007 0.007 0.005 0.004 0.002 0.010 0.011</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="81">0.000 0.005 0.004 0.009 0.003 0.004 0.009 0.006 0.007 0.013 -0.002 -0.001 0.002 -0.002 0.003 -0.001 0.003 0.001 0.001 -0.001 0.003 0.005 0.004 0.003 -0.003 0.007 -0.000 0.002 0.006 -0.002 0.003 0.010 -0.002 0.015 0.004 -0.001 0.006 0.004 -0.001 0.002 0.003 0.011 -0.010 0.050 0.083 -0.050 0.005 0.083 -0.021 0.046 0.037 -0.065 0.043 -0.037 0.161 -0.014 0.005 0.094 0.027 0.043 0.039 -0.007 0.193 0.052 0.055 0.064 0.056 0.018 -0.159 0.111 0.099 0.068 0.147 0.190 0.125 0.120 0.073 0.013 0.003 0.143 0.120</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="81">0.000 -1.016 1.519 1.297 1.281 1.430 1.274 1.456 1.255 1.446 1.367 -0.001 0.001 -0.001 0.001 -0.000 0.001 0.000 0.000 -0.001 0.002 -0.264 -0.429 0.297 0.532 -0.040 0.532 -0.036 -0.435 -0.227 -0.534 0.005 -0.003 0.010 -0.003 -0.005 0.007 0.005 -0.000 -0.001 0.004 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="81">0.000 -1.014 1.526 1.312 1.289 1.438 1.287 1.468 1.272 1.464 1.367 -0.003 0.003 -0.004 0.005 -0.002 0.005 0.001 0.001 -0.003 0.006 -0.254 -0.420 0.297 0.527 -0.033 0.529 -0.034 -0.424 -0.230 -0.529 0.029 -0.007 0.040 0.006 -0.006 0.018 0.013 -0.001 0.005 0.007 0.014 -0.011 0.049 0.090 -0.053 0.005 0.091 -0.021 0.047 0.041 -0.068 0.042 -0.038 0.170 -0.013 0.004 0.103 0.029 0.044 0.044 -0.004 0.207 0.060 0.060 0.066 0.061 0.021 -0.161 0.120 0.107 0.079 0.161 0.201 0.133 0.127 0.079 0.017 0.005 0.153 0.131</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.270</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">2.147</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">10.727</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">13.144</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-426.16885785</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-426.15233882</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-426.16059833</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.6194</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.6111949E-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="4.2356"
                        xFract="0.50184834"
                        y3="4.21098"
                        yFract="0.49893128"
                        z3="10.07025"
                        zFract="0.45320657"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="4.21638"
                        xFract="0.49957109"
                        y3="2.08944"
                        yFract="0.24756398"
                        z3="4.22764"
                        zFract="0.19026283"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="6.33301"
                        xFract="0.75035664"
                        y3="6.33209"
                        yFract="0.75024763"
                        z3="6.3636"
                        zFract="0.28639064"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="4.23845"
                        xFract="0.50218602"
                        y3="2.05417"
                        yFract="0.24338507"
                        z3="8.53382"
                        zFract="0.38406031"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="2.10275"
                        xFract="0.249141"
                        y3="6.33828"
                        yFract="0.75098104"
                        z3="6.36917"
                        zFract="0.28664131"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="6.33441"
                        xFract="0.75052251"
                        y3="0.01506"
                        yFract="0.00178436"
                        z3="8.43247"
                        zFract="0.3794991"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="-0.02144"
                        xFract="-0.00254028"
                        y3="6.34424"
                        yFract="0.7516872"
                        z3="8.46556"
                        zFract="0.3809883"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="4.21405"
                        xFract="0.49929502"
                        y3="6.34772"
                        yFract="0.75209953"
                        z3="4.24948"
                        zFract="0.19124572"/>
                  <atom elementType="Mg"
                        id="a12"
                        x3="4.20962"
                        xFract="0.49877014"
                        y3="-0.00741"
                        yFract="-0.00087796"
                        z3="6.34573"
                        zFract="0.28558641"/>
                  <atom elementType="Mg"
                        id="a13"
                        x3="2.11695"
                        xFract="0.25082346"
                        y3="4.23717"
                        yFract="0.50203436"
                        z3="4.19295"
                        zFract="0.18870162"/>
                  <atom elementType="Mg"
                        id="a14"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a15"
                        x3="2.09613"
                        xFract="0.24835664"
                        y3="0.00823"
                        yFract="0.00097512"
                        z3="8.46058"
                        zFract="0.38076418"/>
                  <atom elementType="Mg"
                        id="a16"
                        x3="-0.01067"
                        xFract="-0.00126422"
                        y3="-0.00242"
                        yFract="-0.00028673"
                        z3="6.34818"
                        zFract="0.28569667"/>
                  <atom elementType="Mg"
                        id="a17"
                        x3="6.30738"
                        xFract="0.74731991"
                        y3="2.14666"
                        yFract="0.2543436"
                        z3="6.36246"
                        zFract="0.28633933"/>
                  <atom elementType="Mg"
                        id="a18"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a19"
                        x3="-0.03893"
                        xFract="-0.00461256"
                        y3="4.23917"
                        yFract="0.50227133"
                        z3="6.35209"
                        zFract="0.28587264"/>
                  <atom elementType="Mg"
                        id="a20"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a21"
                        x3="6.30062"
                        xFract="0.74651896"
                        y3="0.0026"
                        yFract="0.00030806"
                        z3="4.20518"
                        zFract="0.18925203"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="6.39118"
                        xFract="0.75724882"
                        y3="4.22441"
                        yFract="0.50052251"
                        z3="8.65422"
                        zFract="0.38947885"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="6.35817"
                        xFract="0.75333768"
                        y3="4.20375"
                        yFract="0.49807464"
                        z3="4.18361"
                        zFract="0.18828128"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="2.10518"
                        xFract="0.24942891"
                        y3="0.01767"
                        yFract="0.0020936"
                        z3="4.21052"
                        zFract="0.18949235"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="-0.01641"
                        xFract="-0.00194431"
                        y3="2.11752"
                        yFract="0.250891"
                        z3="4.22592"
                        zFract="0.19018542"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Zn"
                        id="a32"
                        x3="-0.0350"
                        xFract="-0.00414692"
                        y3="2.10094"
                        yFract="0.24892654"
                        z3="8.49527"
                        zFract="0.38232538"/>
                  <atom elementType="Zn"
                        id="a33"
                        x3="2.02657"
                        xFract="0.24011493"
                        y3="4.22266"
                        yFract="0.50031517"
                        z3="8.47417"
                        zFract="0.38137579"/>
                  <atom elementType="Zn"
                        id="a34"
                        x3="4.25275"
                        xFract="0.50388033"
                        y3="6.39965"
                        yFract="0.75825237"
                        z3="8.50363"
                        zFract="0.38270162"/>
                  <atom elementType="Zn"
                        id="a35"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Zn"
                        id="a36"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Zn"
                        id="a37"
                        x3="2.09491"
                        xFract="0.24821209"
                        y3="2.11206"
                        yFract="0.25024408"
                        z3="6.34287"
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   </module>
</module>
