<?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>
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               <parameter dictRef="cc:rundate">
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               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
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                        zFract="0.09495"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2759.510000000007</scalar>
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            <molecule id="initial">
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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"
                        yFract="0.0000"
                        z3="0.0000"
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                        y3="2.10396725"
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                        z3="8.54139318"
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                  <atom elementType="Ni"
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                        yFract="0.49767731"
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                        yFract="0.49791422"
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                        y3="0.00660657"
                        yFract="0.00078277"
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                        y3="4.2200"
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                        y3="6.31822862"
                        yFract="0.74860529"
                        z3="8.47173556"
                        zFract="0.38126623"/>
                  <atom elementType="Mg"
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                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
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                        xFract="0.50089713"
                        y3="4.19076817"
                        yFract="0.49653651"
                        z3="6.41688343"
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                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        yFract="0.7500"
                        z3="0.0000"
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                        x3="8.42621605"
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                        y3="2.12225767"
                        yFract="0.25145233"
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                        y3="0.01488043"
                        yFract="0.00176308"
                        z3="6.43074275"
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                        x3="4.2200"
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                        z3="0.0000"
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                        y3="4.19783745"
                        yFract="0.49737411"
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                        y3="6.31392484"
                        yFract="0.74809536"
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                        y3="6.28314868"
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                        z3="6.40956276"
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                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                  <bond atomRefs2="a34 a48" order="S"/>
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                  <bond atomRefs2="a35 a79" order="S"/>
                  <bond atomRefs2="a35 a78" order="S"/>
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                  <bond atomRefs2="a36 a50" order="S"/>
                  <bond atomRefs2="a36 a42" order="S"/>
                  <bond atomRefs2="a36 a52" order="S"/>
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                  <bond atomRefs2="a37 a70" order="S"/>
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                  <bond atomRefs2="a40 a55" order="S"/>
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                  <bond atomRefs2="a40 a56" order="S"/>
                  <bond atomRefs2="a40 a43" order="S"/>
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               <formula concise="Cu10Mg10Ni10O40Zn10">
                  <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2759.510000000007</scalar>
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            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
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               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.5000</scalar>
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               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
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               <parameter dictRef="v:nelect">
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               <parameter dictRef="v:nupdown">
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               <parameter dictRef="v:sigma">
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               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
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               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
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               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">--</scalar>
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                  <scalar dataType="xsd:string">8</scalar>
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               <parameter dictRef="v:libxc">
                  <scalar dataType="xsd:string">F</scalar>
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               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
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               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
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               <parameter dictRef="v:lhfone">
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                         delimiter="|"
                         dictRef="v:pseudopotential"
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         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
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                  <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>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a3"
                           x3="4.24125"
                           xFract="0.50251777"
                           y3="2.10397"
                           yFract="0.24928555"
                           z3="8.54139"
                           zFract="0.38440099"/>
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                           x3="6.31919"
                           xFract="0.74871919"
                           y3="4.2004"
                           yFract="0.49767773"
                           z3="4.22572"
                           zFract="0.19017642"/>
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                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a7"
                           x3="0.00032"
                           xFract="0.00003791"
                           y3="4.2024"
                           yFract="0.49791469"
                           z3="6.38285"
                           zFract="0.28725698"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.32359"
                           xFract="0.74924052"
                           y3="0.00661"
                           yFract="0.00078318"
                           z3="8.50267"
                           zFract="0.38265842"/>
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                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a11"
                           x3="4.23002"
                           xFract="0.5011872"
                           y3="6.31823"
                           yFract="0.74860545"
                           z3="8.47174"
                           zFract="0.38126643"/>
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                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a13"
                           x3="4.22757"
                           xFract="0.50089692"
                           y3="4.19077"
                           yFract="0.49653673"
                           z3="6.41688"
                           zFract="0.28878848"/>
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                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a16"
                           x3="8.42622"
                           xFract="0.9983673"
                           y3="2.12226"
                           yFract="0.25145261"
                           z3="4.22129"
                           zFract="0.18997705"/>
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                           id="a17"
                           x3="4.19693"
                           xFract="0.49726659"
                           y3="0.01488"
                           yFract="0.00176303"
                           z3="6.43074"
                           zFract="0.28941224"/>
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                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a19"
                           x3="2.10668"
                           xFract="0.24960664"
                           y3="4.19784"
                           yFract="0.49737441"
                           z3="4.21281"
                           zFract="0.18959541"/>
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                           id="a20"
                           x3="4.22782"
                           xFract="0.50092654"
                           y3="6.31392"
                           yFract="0.74809479"
                           z3="4.26568"
                           zFract="0.1919748"/>
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                           id="a21"
                           x3="6.33311"
                           xFract="0.75036848"
                           y3="6.28315"
                           yFract="0.74444905"
                           z3="6.40956"
                           zFract="0.28845905"/>
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                           id="a22"
                           x3="4.20879"
                           xFract="0.4986718"
                           y3="2.12961"
                           yFract="0.25232346"
                           z3="4.29779"
                           zFract="0.19341989"/>
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                           id="a23"
                           x3="6.32417"
                           xFract="0.74930924"
                           y3="2.12264"
                           yFract="0.25149763"
                           z3="6.41248"
                           zFract="0.28859046"/>
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                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a25"
                           x3="0.01817"
                           xFract="0.00215284"
                           y3="0.00024"
                           yFract="0.00002844"
                           z3="6.4024"
                           zFract="0.28813681"/>
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                           id="a26"
                           x3="2.11784"
                           xFract="0.25092891"
                           y3="6.30261"
                           yFract="0.74675474"
                           z3="6.40684"
                           zFract="0.28833663"/>
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                           id="a27"
                           x3="2.12879"
                           xFract="0.2522263"
                           y3="4.21337"
                           yFract="0.49921445"
                           z3="8.6454"
                           zFract="0.38908191"/>
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                           id="a28"
                           x3="6.31868"
                           xFract="0.74865877"
                           y3="4.19683"
                           yFract="0.49725474"
                           z3="8.63232"
                           zFract="0.38849325"/>
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                           id="a29"
                           x3="2.13943"
                           xFract="0.25348697"
                           y3="8.43943"
                           yFract="0.99993246"
                           z3="8.6869"
                           zFract="0.39094959"/>
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                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a31"
                           x3="2.11333"
                           xFract="0.25039455"
                           y3="0.02543"
                           yFract="0.00301303"
                           z3="4.22722"
                           zFract="0.19024392"/>
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                           id="a32"
                           x3="0.00377"
                           xFract="0.00044668"
                           y3="6.32287"
                           yFract="0.74915521"
                           z3="4.26326"
                           zFract="0.19186589"/>
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                           x3="6.32601"
                           xFract="0.74952725"
                           y3="0.01261"
                           yFract="0.00149408"
                           z3="4.29656"
                           zFract="0.19336454"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
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                           xFract="0.24895261"
                           y3="2.11843"
                           yFract="0.25099882"
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                           yFract="0.75090403"
                           z3="8.50285"
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                           xFract="0.99847275"
                           y3="2.09319"
                           yFract="0.24800829"
                           z3="8.52883"
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                     <bond atomRefs2="a32 a69" order="S"/>
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                     <bond atomRefs2="a34 a68" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
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                     <bond atomRefs2="a34 a48" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a35 a79" order="S"/>
                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
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                     <bond atomRefs2="a39 a47" order="S"/>
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                     <bond atomRefs2="a40 a55" order="S"/>
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                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.24231"
                           xFract="0.50264336"
                           y3="2.10399"
                           yFract="0.24928791"
                           z3="8.54249"
                           zFract="0.3844505"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32058"
                           xFract="0.74888389"
                           y3="4.2020"
                           yFract="0.4978673"
                           z3="4.22981"
                           zFract="0.19036049"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00231"
                           xFract="0.0002737"
                           y3="4.20147"
                           yFract="0.4978045"
                           z3="6.37361"
                           zFract="0.28684113"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.32405"
                           xFract="0.74929502"
                           y3="0.00641"
                           yFract="0.00075948"
                           z3="8.50416"
                           zFract="0.38272547"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.23014"
                           xFract="0.50120142"
                           y3="6.31843"
                           yFract="0.74862915"
                           z3="8.47435"
                           zFract="0.38138389"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.22668"
                           xFract="0.50079147"
                           y3="4.18857"
                           yFract="0.49627607"
                           z3="6.41941"
                           zFract="0.28890234"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="8.42574"
                           xFract="0.99831043"
                           y3="2.12313"
                           yFract="0.25155569"
                           z3="4.21744"
                           zFract="0.18980378"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.19612"
                           xFract="0.49717062"
                           y3="0.01642"
                           yFract="0.0019455"
                           z3="6.43141"
                           zFract="0.28944239"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.10524"
                           xFract="0.24943602"
                           y3="4.20134"
                           yFract="0.4977891"
                           z3="4.21164"
                           zFract="0.18954275"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.22908"
                           xFract="0.50107583"
                           y3="6.31524"
                           yFract="0.74825118"
                           z3="4.26391"
                           zFract="0.19189514"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.33274"
                           xFract="0.75032464"
                           y3="6.28264"
                           yFract="0.74438863"
                           z3="6.41055"
                           zFract="0.2885036"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.20828"
                           xFract="0.49861137"
                           y3="2.13063"
                           yFract="0.25244431"
                           z3="4.29159"
                           zFract="0.19314086"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.32183"
                           xFract="0.74903199"
                           y3="2.12278"
                           yFract="0.25151422"
                           z3="6.41272"
                           zFract="0.28860126"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.01903"
                           xFract="0.00225474"
                           y3="0.00032"
                           yFract="0.00003791"
                           z3="6.4038"
                           zFract="0.28819982"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.11729"
                           xFract="0.25086374"
                           y3="6.30361"
                           yFract="0.74687322"
                           z3="6.40667"
                           zFract="0.28832898"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.12757"
                           xFract="0.25208175"
                           y3="4.21301"
                           yFract="0.4991718"
                           z3="8.64805"
                           zFract="0.38920117"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.31984"
                           xFract="0.74879621"
                           y3="4.19722"
                           yFract="0.49730095"
                           z3="8.63657"
                           zFract="0.38868452"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.13913"
                           xFract="0.25345142"
                           y3="8.43953"
                           yFract="0.99994431"
                           z3="8.68872"
                           zFract="0.3910315"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.11312"
                           xFract="0.25036967"
                           y3="0.02272"
                           yFract="0.00269194"
                           z3="4.22666"
                           zFract="0.19021872"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00377"
                           xFract="0.00044668"
                           y3="6.32255"
                           yFract="0.7491173"
                           z3="4.2593"
                           zFract="0.19168767"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3265"
                           xFract="0.74958531"
                           y3="0.01088"
                           yFract="0.0012891"
                           z3="4.29485"
                           zFract="0.19328758"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1026"
                           xFract="0.24912322"
                           y3="2.11774"
                           yFract="0.25091706"
                           z3="6.4907"
                           zFract="0.29211071"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.01427"
                           xFract="0.00169076"
                           y3="6.33668"
                           yFract="0.75079147"
                           z3="8.50506"
                           zFract="0.38276598"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="8.42605"
                           xFract="0.99834716"
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                     <bond atomRefs2="a18 a55" order="S"/>
                     <bond atomRefs2="a18 a58" order="S"/>
                     <bond atomRefs2="a18 a75" order="S"/>
                     <bond atomRefs2="a18 a48" order="S"/>
                     <bond atomRefs2="a19 a69" order="S"/>
                     <bond atomRefs2="a19 a63" order="S"/>
                     <bond atomRefs2="a19 a64" order="S"/>
                     <bond atomRefs2="a19 a76" order="S"/>
                     <bond atomRefs2="a19 a49" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a72" order="S"/>
                     <bond atomRefs2="a20 a79" order="S"/>
                     <bond atomRefs2="a20 a71" order="S"/>
                     <bond atomRefs2="a20 a69" order="S"/>
                     <bond atomRefs2="a20 a76" order="S"/>
                     <bond atomRefs2="a21 a80" order="S"/>
                     <bond atomRefs2="a21 a62" order="S"/>
                     <bond atomRefs2="a21 a72" order="S"/>
                     <bond atomRefs2="a21 a79" order="S"/>
                     <bond atomRefs2="a22 a76" order="S"/>
                     <bond atomRefs2="a22 a49" order="S"/>
                     <bond atomRefs2="a22 a59" order="S"/>
                     <bond atomRefs2="a22 a56" order="S"/>
                     <bond atomRefs2="a22 a51" order="S"/>
                     <bond atomRefs2="a23 a54" order="S"/>
                     <bond atomRefs2="a23 a74" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a45" order="S"/>
                     <bond atomRefs2="a24 a48" order="S"/>
                     <bond atomRefs2="a24 a65" order="S"/>
                     <bond atomRefs2="a26 a69" order="S"/>
                     <bond atomRefs2="a26 a70" order="S"/>
                     <bond atomRefs2="a26 a64" order="S"/>
                     <bond atomRefs2="a26 a44" order="S"/>
                     <bond atomRefs2="a26 a72" order="S"/>
                     <bond atomRefs2="a27 a70" order="S"/>
                     <bond atomRefs2="a27 a77" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a67" order="S"/>
                     <bond atomRefs2="a28 a80" order="S"/>
                     <bond atomRefs2="a28 a60" order="S"/>
                     <bond atomRefs2="a28 a77" order="S"/>
                     <bond atomRefs2="a29 a70" order="S"/>
                     <bond atomRefs2="a29 a57" order="S"/>
                     <bond atomRefs2="a30 a48" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a45" order="S"/>
                     <bond atomRefs2="a30 a55" order="S"/>
                     <bond atomRefs2="a31 a43" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a56" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a34 a68" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a34 a65" order="S"/>
                     <bond atomRefs2="a34 a48" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a35 a79" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.5">
                  <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="Ni"
                           id="a1"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.24702"
                           xFract="0.50320142"
                           y3="2.10404"
                           yFract="0.24929384"
                           z3="8.5478"
                           zFract="0.38468947"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32081"
                           xFract="0.74891114"
                           y3="4.20546"
                           yFract="0.49827725"
                           z3="4.23056"
                           zFract="0.19039424"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00478"
                           xFract="0.00056635"
                           y3="4.19933"
                           yFract="0.49755095"
                           z3="6.35884"
                           zFract="0.28617642"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.32471"
                           xFract="0.74937322"
                           y3="0.00412"
                           yFract="0.00048815"
                           z3="8.51117"
                           zFract="0.38304095"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.23105"
                           xFract="0.50130924"
                           y3="6.31926"
                           yFract="0.74872749"
                           z3="8.48283"
                           zFract="0.38176553"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2231"
                           xFract="0.5003673"
                           y3="4.18494"
                           yFract="0.49584597"
                           z3="6.42586"
                           zFract="0.28919262"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="8.42615"
                           xFract="0.998359"
                           y3="2.12212"
                           yFract="0.25143602"
                           z3="4.20639"
                           zFract="0.18930648"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.1948"
                           xFract="0.49701422"
                           y3="0.01909"
                           yFract="0.00226185"
                           z3="6.43221"
                           zFract="0.2894784"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.10568"
                           xFract="0.24948815"
                           y3="4.21186"
                           yFract="0.49903555"
                           z3="4.20548"
                           zFract="0.18926553"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.23367"
                           xFract="0.50161967"
                           y3="6.31784"
                           yFract="0.74855924"
                           z3="4.25909"
                           zFract="0.19167822"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.33251"
                           xFract="0.75029739"
                           y3="6.28065"
                           yFract="0.74415284"
                           z3="6.41806"
                           zFract="0.28884158"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2065"
                           xFract="0.49840047"
                           y3="2.13309"
                           yFract="0.25273578"
                           z3="4.26821"
                           zFract="0.19208866"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.31797"
                           xFract="0.74857464"
                           y3="2.12322"
                           yFract="0.25156635"
                           z3="6.41488"
                           zFract="0.28869847"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.02053"
                           xFract="0.00243246"
                           y3="0.00114"
                           yFract="0.00013507"
                           z3="6.4101"
                           zFract="0.28848335"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.11627"
                           xFract="0.25074289"
                           y3="6.3069"
                           yFract="0.74726303"
                           z3="6.40935"
                           zFract="0.28844959"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.12085"
                           xFract="0.25128555"
                           y3="4.21429"
                           yFract="0.49932346"
                           z3="8.66023"
                           zFract="0.38974932"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.32621"
                           xFract="0.74955095"
                           y3="4.19979"
                           yFract="0.49760545"
                           z3="8.65669"
                           zFract="0.38959001"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1382"
                           xFract="0.25334123"
                           y3="8.43843"
                           yFract="0.99981398"
                           z3="8.69656"
                           zFract="0.39138434"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.1135"
                           xFract="0.25041469"
                           y3="0.01251"
                           yFract="0.00148223"
                           z3="4.22592"
                           zFract="0.19018542"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00313"
                           xFract="0.00037085"
                           y3="6.32315"
                           yFract="0.74918839"
                           z3="4.24789"
                           zFract="0.19117417"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.32628"
                           xFract="0.74955924"
                           y3="0.0037"
                           yFract="0.00043839"
                           z3="4.29241"
                           zFract="0.19317777"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10727"
                           xFract="0.24967654"
                           y3="2.11348"
                           yFract="0.25041232"
                           z3="6.50096"
                           zFract="0.29257246"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.01261"
                           xFract="0.00149408"
                           y3="6.32826"
                           yFract="0.74979384"
                           z3="8.51482"
                           zFract="0.38320522"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="8.41885"
                           xFract="0.99749408"
                           y3="2.10136"
                           yFract="0.2489763"
                           z3="8.54215"
                           zFract="0.38443519"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.00829"
                           xFract="0.00098223"
                           y3="2.2707"
                           yFract="0.26904028"
                           z3="6.30922"
                           zFract="0.28394329"/>
                     <atom elementType="O"
                           id="a43"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.05882"
                           xFract="0.24393602"
                           y3="8.43428"
                           yFract="0.99932227"
                           z3="6.28769"
                           zFract="0.28297435"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a46"
                           x3="8.39862"
                           xFract="0.99509716"
                           y3="0.02444"
                           yFract="0.00289573"
                           z3="4.20843"
                           zFract="0.18939829"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.42638"
                           xFract="0.99838626"
                           y3="0.00276"
                           yFract="0.00032701"
                           z3="8.51125"
                           zFract="0.38304455"/>
                     <atom elementType="O"
                           id="a48"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.11042"
                           xFract="0.25004976"
                           y3="2.13806"
                           yFract="0.25332464"
                           z3="4.15607"
                           zFract="0.18704185"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.1076"
                           xFract="0.24971564"
                           y3="2.1319"
                           yFract="0.25259479"
                           z3="8.61155"
                           zFract="0.38755851"/>
                     <atom elementType="O"
                           id="a51"
                           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="4.2233"
                           xFract="0.500391"
                           y3="2.10805"
                           yFract="0.24976896"
                           z3="6.49341"
                           zFract="0.29223267"/>
                     <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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                           xFract="0.75724526"
                           y3="0.13028"
                           yFract="0.01543602"
                           z3="6.44223"
                           zFract="0.28992934"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.26183"
                           xFract="0.50495616"
                           y3="-0.00374"
                           yFract="-0.00044313"
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                           zFract="0.19422817"/>
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                           xFract="0.50379858"
                           y3="8.41691"
                           yFract="0.99726422"
                           z3="8.50992"
                           zFract="0.3829847"/>
                     <atom elementType="O"
                           id="a58"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a59"
                           x3="6.31613"
                           xFract="0.74835664"
                           y3="2.12555"
                           yFract="0.25184242"
                           z3="4.0783"
                           zFract="0.18354185"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.31652"
                           xFract="0.74840284"
                           y3="2.07601"
                           yFract="0.24597275"
                           z3="8.64245"
                           zFract="0.38894914"/>
                     <atom elementType="O"
                           id="a61"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a62"
                           x3="8.35773"
                           xFract="0.99025237"
                           y3="6.13618"
                           yFract="0.72703555"
                           z3="6.36742"
                           zFract="0.28656256"/>
                     <atom elementType="O"
                           id="a63"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a64"
                           x3="2.07546"
                           xFract="0.24590758"
                           y3="4.21109"
                           yFract="0.49894431"
                           z3="6.24281"
                           zFract="0.28095455"/>
                     <atom elementType="O"
                           id="a65"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a66"
                           x3="8.43904"
                           xFract="0.99988626"
                           y3="4.19622"
                           yFract="0.49718246"
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                     <bond atomRefs2="a34 a48" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a35 a79" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.6">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.24784"
                           xFract="0.50329858"
                           y3="2.10403"
                           yFract="0.24929265"
                           z3="8.54883"
                           zFract="0.38473582"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.31944"
                           xFract="0.74874882"
                           y3="4.20519"
                           yFract="0.49824526"
                           z3="4.22656"
                           zFract="0.19021422"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0037"
                           xFract="0.00043839"
                           y3="4.19943"
                           yFract="0.4975628"
                           z3="6.36252"
                           zFract="0.28634203"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3245"
                           xFract="0.74934834"
                           y3="0.00339"
                           yFract="0.00040166"
                           z3="8.51248"
                           zFract="0.38309991"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.23128"
                           xFract="0.50133649"
                           y3="6.31939"
                           yFract="0.74874289"
                           z3="8.48357"
                           zFract="0.38179883"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.22257"
                           xFract="0.5003045"
                           y3="4.18576"
                           yFract="0.49594313"
                           z3="6.42585"
                           zFract="0.28919217"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="8.42681"
                           xFract="0.9984372"
                           y3="2.12078"
                           yFract="0.25127725"
                           z3="4.2059"
                           zFract="0.18928443"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.19512"
                           xFract="0.49705213"
                           y3="0.01857"
                           yFract="0.00220024"
                           z3="6.43184"
                           zFract="0.28946175"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.10738"
                           xFract="0.24968957"
                           y3="4.2125"
                           yFract="0.49911137"
                           z3="4.20418"
                           zFract="0.18920702"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.23424"
                           xFract="0.5016872"
                           y3="6.31752"
                           yFract="0.74852133"
                           z3="4.25897"
                           zFract="0.19167282"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.33281"
                           xFract="0.75033294"
                           y3="6.28037"
                           yFract="0.74411967"
                           z3="6.42011"
                           zFract="0.28893384"/>
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                           id="a22"
                           x3="4.2063"
                           xFract="0.49837678"
                           y3="2.13303"
                           yFract="0.25272867"
                           z3="4.26512"
                           zFract="0.19194959"/>
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                           id="a23"
                           x3="6.31885"
                           xFract="0.74867891"
                           y3="2.12325"
                           yFract="0.25156991"
                           z3="6.41552"
                           zFract="0.28872727"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0023981"
                           y3="0.00139"
                           yFract="0.00016469"
                           z3="6.41123"
                           zFract="0.2885342"/>
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                           id="a26"
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                           xFract="0.25076185"
                           y3="6.30719"
                           yFract="0.74729739"
                           z3="6.41063"
                           zFract="0.2885072"/>
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                           id="a27"
                           x3="2.11937"
                           xFract="0.25111019"
                           y3="4.2152"
                           yFract="0.49943128"
                           z3="8.66245"
                           zFract="0.38984923"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.32762"
                           xFract="0.74971801"
                           y3="4.20044"
                           yFract="0.49768246"
                           z3="8.66049"
                           zFract="0.38976103"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.13814"
                           xFract="0.25333412"
                           y3="8.43787"
                           yFract="0.99974763"
                           z3="8.69786"
                           zFract="0.39144284"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.11388"
                           xFract="0.25045972"
                           y3="0.01117"
                           yFract="0.00132346"
                           z3="4.2262"
                           zFract="0.19019802"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00287"
                           xFract="0.00034005"
                           y3="6.32373"
                           yFract="0.74925711"
                           z3="4.24738"
                           zFract="0.19115122"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.32567"
                           xFract="0.74948697"
                           y3="0.00257"
                           yFract="0.0003045"
                           z3="4.29321"
                           zFract="0.19321377"/>
                     <atom elementType="Zn"
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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="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10768"
                           xFract="0.24972512"
                           y3="2.11245"
                           yFract="0.25029028"
                           z3="6.50215"
                           zFract="0.29262601"/>
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                     <bond atomRefs2="a14 a71" order="S"/>
                     <bond atomRefs2="a14 a75" order="S"/>
                     <bond atomRefs2="a14 a78" order="S"/>
                     <bond atomRefs2="a14 a68" order="S"/>
                     <bond atomRefs2="a15 a61" order="S"/>
                     <bond atomRefs2="a15 a65" order="S"/>
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                     <bond atomRefs2="a16 a59" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a56" order="S"/>
                     <bond atomRefs2="a17 a52" order="S"/>
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                     <bond atomRefs2="a18 a51" order="S"/>
                     <bond atomRefs2="a18 a55" order="S"/>
                     <bond atomRefs2="a18 a58" order="S"/>
                     <bond atomRefs2="a18 a75" order="S"/>
                     <bond atomRefs2="a18 a48" order="S"/>
                     <bond atomRefs2="a19 a76" order="S"/>
                     <bond atomRefs2="a19 a63" order="S"/>
                     <bond atomRefs2="a19 a69" order="S"/>
                     <bond atomRefs2="a19 a49" order="S"/>
                     <bond atomRefs2="a19 a66" order="S"/>
                     <bond atomRefs2="a19 a64" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a71" order="S"/>
                     <bond atomRefs2="a20 a79" order="S"/>
                     <bond atomRefs2="a20 a72" order="S"/>
                     <bond atomRefs2="a20 a76" order="S"/>
                     <bond atomRefs2="a20 a69" order="S"/>
                     <bond atomRefs2="a21 a80" order="S"/>
                     <bond atomRefs2="a21 a62" order="S"/>
                     <bond atomRefs2="a21 a72" order="S"/>
                     <bond atomRefs2="a22 a49" order="S"/>
                     <bond atomRefs2="a22 a76" order="S"/>
                     <bond atomRefs2="a22 a59" order="S"/>
                     <bond atomRefs2="a22 a56" order="S"/>
                     <bond atomRefs2="a22 a51" order="S"/>
                     <bond atomRefs2="a23 a74" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a54" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a45" order="S"/>
                     <bond atomRefs2="a24 a48" order="S"/>
                     <bond atomRefs2="a24 a65" order="S"/>
                     <bond atomRefs2="a26 a70" order="S"/>
                     <bond atomRefs2="a26 a44" order="S"/>
                     <bond atomRefs2="a26 a64" order="S"/>
                     <bond atomRefs2="a27 a70" order="S"/>
                     <bond atomRefs2="a27 a77" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a67" order="S"/>
                     <bond atomRefs2="a28 a80" order="S"/>
                     <bond atomRefs2="a28 a60" order="S"/>
                     <bond atomRefs2="a28 a77" order="S"/>
                     <bond atomRefs2="a29 a70" order="S"/>
                     <bond atomRefs2="a29 a57" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a48" order="S"/>
                     <bond atomRefs2="a30 a45" order="S"/>
                     <bond atomRefs2="a30 a55" order="S"/>
                     <bond atomRefs2="a31 a43" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a56" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a32 a66" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a34 a68" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a34 a65" order="S"/>
                     <bond atomRefs2="a34 a48" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a79" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.8">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.24822"
                           xFract="0.5033436"
                           y3="2.10403"
                           yFract="0.24929265"
                           z3="8.54931"
                           zFract="0.38475743"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3188"
                           xFract="0.74867299"
                           y3="4.20506"
                           yFract="0.49822986"
                           z3="4.2247"
                           zFract="0.19013051"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0032"
                           xFract="0.00037915"
                           y3="4.19947"
                           yFract="0.49756754"
                           z3="6.36423"
                           zFract="0.28641899"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3244"
                           xFract="0.74933649"
                           y3="0.00305"
                           yFract="0.00036137"
                           z3="8.51309"
                           zFract="0.38312736"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.23139"
                           xFract="0.50134953"
                           y3="6.31945"
                           yFract="0.74875"
                           z3="8.48391"
                           zFract="0.38181413"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.22233"
                           xFract="0.50027607"
                           y3="4.18614"
                           yFract="0.49598815"
                           z3="6.42584"
                           zFract="0.28919172"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="8.42712"
                           xFract="0.99847393"
                           y3="2.12016"
                           yFract="0.25120379"
                           z3="4.20568"
                           zFract="0.18927453"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.19527"
                           xFract="0.49706991"
                           y3="0.01833"
                           yFract="0.0021718"
                           z3="6.43166"
                           zFract="0.28945365"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.10817"
                           xFract="0.24978318"
                           y3="4.2128"
                           yFract="0.49914692"
                           z3="4.20358"
                           zFract="0.18918002"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2345"
                           xFract="0.50171801"
                           y3="6.31737"
                           yFract="0.74850355"
                           z3="4.25891"
                           zFract="0.19167012"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.33295"
                           xFract="0.75034953"
                           y3="6.28023"
                           yFract="0.74410308"
                           z3="6.42106"
                           zFract="0.2889766"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.20621"
                           xFract="0.49836611"
                           y3="2.1330"
                           yFract="0.25272512"
                           z3="4.26369"
                           zFract="0.19188524"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.31926"
                           xFract="0.74872749"
                           y3="2.12327"
                           yFract="0.25157227"
                           z3="6.41581"
                           zFract="0.28874032"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0201"
                           xFract="0.00238152"
                           y3="0.00151"
                           yFract="0.00017891"
                           z3="6.41175"
                           zFract="0.28855761"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1165"
                           xFract="0.25077014"
                           y3="6.30733"
                           yFract="0.74731398"
                           z3="6.41123"
                           zFract="0.2885342"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.11869"
                           xFract="0.25102962"
                           y3="4.21562"
                           yFract="0.49948104"
                           z3="8.66347"
                           zFract="0.38989514"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.32827"
                           xFract="0.74979502"
                           y3="4.20074"
                           yFract="0.49771801"
                           z3="8.66226"
                           zFract="0.38984068"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.13811"
                           xFract="0.25333057"
                           y3="8.43761"
                           yFract="0.99971682"
                           z3="8.69847"
                           zFract="0.3914703"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.11406"
                           xFract="0.25048104"
                           y3="0.01055"
                           yFract="0.00125"
                           z3="4.22633"
                           zFract="0.19020387"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00275"
                           xFract="0.00032583"
                           y3="6.32399"
                           yFract="0.74928791"
                           z3="4.24714"
                           zFract="0.19114041"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.32539"
                           xFract="0.74945379"
                           y3="0.00204"
                           yFract="0.00024171"
                           z3="4.29358"
                           zFract="0.19323042"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10787"
                           xFract="0.24974763"
                           y3="2.11198"
                           yFract="0.2502346"
                           z3="6.5027"
                           zFract="0.29265077"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.01237"
                           xFract="0.00146564"
                           y3="6.32466"
                           yFract="0.7493673"
                           z3="8.51728"
                           zFract="0.38331593"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="8.41616"
                           xFract="0.99717536"
                           y3="2.10437"
                           yFract="0.24933294"
                           z3="8.5443"
                           zFract="0.38453195"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.00662"
                           xFract="0.00078436"
                           y3="2.27041"
                           yFract="0.26900592"
                           z3="6.30328"
                           zFract="0.28367597"/>
                     <atom elementType="O"
                           id="a43"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.06039"
                           xFract="0.24412204"
                           y3="8.43573"
                           yFract="0.99949408"
                           z3="6.28812"
                           zFract="0.2829937"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a46"
                           x3="8.39861"
                           xFract="0.99509597"
                           y3="0.0275"
                           yFract="0.00325829"
                           z3="4.21017"
                           zFract="0.1894766"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.42637"
                           xFract="0.99838507"
                           y3="0.00377"
                           yFract="0.00044668"
                           z3="8.51031"
                           zFract="0.38300225"/>
                     <atom elementType="O"
                           id="a48"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.11869"
                           xFract="0.25102962"
                           y3="2.13893"
                           yFract="0.25342773"
                           z3="4.15895"
                           zFract="0.18717147"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.10812"
                           xFract="0.24977725"
                           y3="2.13187"
                           yFract="0.25259123"
                           z3="8.61228"
                           zFract="0.38759136"/>
                     <atom elementType="O"
                           id="a51"
                           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="4.22562"
                           xFract="0.50066588"
                           y3="2.10983"
                           yFract="0.24997986"
                           z3="6.49619"
                           zFract="0.29235779"/>
                     <atom elementType="O"
                           id="a53"
                           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="6.39117"
                           xFract="0.75724763"
                           y3="0.13449"
                           yFract="0.01593483"
                           z3="6.44252"
                           zFract="0.28994239"/>
                     <atom elementType="O"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a56"
                           x3="4.2630"
                           xFract="0.50509479"
                           y3="-0.00672"
                           yFract="-0.00079621"
                           z3="4.31616"
                           zFract="0.19424662"/>
                     <atom elementType="O"
                           id="a57"
                           x3="4.25148"
                           xFract="0.50372986"
                           y3="8.41669"
                           yFract="0.99723815"
                           z3="8.50987"
                           zFract="0.38298245"/>
                     <atom elementType="O"
                           id="a58"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a59"
                           x3="6.30857"
                           xFract="0.7474609"
                           y3="2.12423"
                           yFract="0.25168602"
                           z3="4.07721"
                           zFract="0.1834928"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.31566"
                           xFract="0.74830095"
                           y3="2.07678"
                           yFract="0.24606398"
                           z3="8.64981"
                           zFract="0.38928038"/>
                     <atom elementType="O"
                           id="a61"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a62"
                           x3="8.35313"
                           xFract="0.98970735"
                           y3="6.13466"
                           yFract="0.72685545"
                           z3="6.36208"
                           zFract="0.28632223"/>
                     <atom elementType="O"
                           id="a63"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
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                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="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.9">
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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="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50341469"
                           y3="2.10529"
                           yFract="0.24944194"
                           z3="8.55008"
                           zFract="0.38479208"/>
                     <atom elementType="Ni"
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                           x3="6.32303"
                           xFract="0.74917417"
                           y3="4.20193"
                           yFract="0.497859"
                           z3="4.22135"
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                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
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                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           x3="-0.00144"
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                           y3="4.19501"
                           yFract="0.4970391"
                           z3="6.36367"
                           zFract="0.28639379"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           xFract="0.74929739"
                           y3="0.00337"
                           yFract="0.00039929"
                           z3="8.51521"
                           zFract="0.38322277"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.23241"
                           xFract="0.50147038"
                           y3="6.31801"
                           yFract="0.74857938"
                           z3="8.48343"
                           zFract="0.38179253"/>
                     <atom elementType="Mg"
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="4.22425"
                           xFract="0.50050355"
                           y3="4.18819"
                           yFract="0.49623104"
                           z3="6.42383"
                           zFract="0.28910126"/>
                     <atom elementType="Mg"
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="8.42857"
                           xFract="0.99864573"
                           y3="2.12139"
                           yFract="0.25134953"
                           z3="4.20747"
                           zFract="0.18935509"/>
                     <atom elementType="Mg"
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                           x3="4.19824"
                           xFract="0.4974218"
                           y3="0.0176"
                           yFract="0.00208531"
                           z3="6.43092"
                           zFract="0.28942034"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.10806"
                           xFract="0.24977014"
                           y3="4.2101"
                           yFract="0.49882701"
                           z3="4.20305"
                           zFract="0.18915617"/>
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                           xFract="0.50192299"
                           y3="6.31588"
                           yFract="0.74832701"
                           z3="4.25986"
                           zFract="0.19171287"/>
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                           x3="6.33477"
                           xFract="0.75056517"
                           y3="6.27855"
                           yFract="0.74390403"
                           z3="6.42288"
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                           y3="2.13051"
                           yFract="0.25243009"
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                           zFract="0.19202475"/>
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                           xFract="0.7491718"
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                           yFract="0.25189692"
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                           zFract="0.28879973"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
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                           y3="0.00198"
                           yFract="0.0002346"
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                           zFract="0.28860981"/>
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                           xFract="0.25064692"
                           y3="6.30673"
                           yFract="0.74724289"
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                           zFract="0.28861701"/>
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                           x3="2.12033"
                           xFract="0.25122393"
                           y3="4.21544"
                           yFract="0.49945972"
                           z3="8.66691"
                           zFract="0.39004995"/>
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                           x3="6.3261"
                           xFract="0.74953791"
                           y3="4.20107"
                           yFract="0.49775711"
                           z3="8.66933"
                           zFract="0.39015887"/>
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                           id="a29"
                           x3="2.13713"
                           xFract="0.25321445"
                           y3="8.43746"
                           yFract="0.99969905"
                           z3="8.69991"
                           zFract="0.3915351"/>
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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="2.11551"
                           xFract="0.25065284"
                           y3="0.01009"
                           yFract="0.0011955"
                           z3="4.2278"
                           zFract="0.19027003"/>
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                           xFract="0.00029739"
                           y3="6.32159"
                           yFract="0.74900355"
                           z3="4.24961"
                           zFract="0.19125158"/>
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                           xFract="0.74946682"
                           y3="0.0005"
                           yFract="0.00005924"
                           z3="4.29766"
                           zFract="0.19341404"/>
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                     <bond atomRefs2="a14 a68" order="S"/>
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                     <bond atomRefs2="a19 a20" order="S"/>
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                     <bond atomRefs2="a20 a79" order="S"/>
                     <bond atomRefs2="a20 a72" order="S"/>
                     <bond atomRefs2="a20 a76" order="S"/>
                     <bond atomRefs2="a20 a69" order="S"/>
                     <bond atomRefs2="a21 a80" order="S"/>
                     <bond atomRefs2="a21 a62" order="S"/>
                     <bond atomRefs2="a21 a72" order="S"/>
                     <bond atomRefs2="a22 a49" order="S"/>
                     <bond atomRefs2="a22 a76" order="S"/>
                     <bond atomRefs2="a22 a59" order="S"/>
                     <bond atomRefs2="a22 a56" order="S"/>
                     <bond atomRefs2="a22 a51" order="S"/>
                     <bond atomRefs2="a23 a74" order="S"/>
                     <bond atomRefs2="a23 a54" order="S"/>
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                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a45" order="S"/>
                     <bond atomRefs2="a24 a48" order="S"/>
                     <bond atomRefs2="a24 a65" order="S"/>
                     <bond atomRefs2="a26 a70" order="S"/>
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                     <bond atomRefs2="a26 a64" order="S"/>
                     <bond atomRefs2="a26 a44" order="S"/>
                     <bond atomRefs2="a27 a70" order="S"/>
                     <bond atomRefs2="a27 a77" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a67" order="S"/>
                     <bond atomRefs2="a28 a80" order="S"/>
                     <bond atomRefs2="a28 a60" order="S"/>
                     <bond atomRefs2="a28 a77" order="S"/>
                     <bond atomRefs2="a29 a70" order="S"/>
                     <bond atomRefs2="a29 a57" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a48" order="S"/>
                     <bond atomRefs2="a30 a45" order="S"/>
                     <bond atomRefs2="a30 a55" order="S"/>
                     <bond atomRefs2="a31 a43" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a56" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a32 a66" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a34 a68" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a34 a65" order="S"/>
                     <bond atomRefs2="a34 a48" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a79" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.25011"
                           xFract="0.50356754"
                           y3="2.1062"
                           yFract="0.24954976"
                           z3="8.55279"
                           zFract="0.38491404"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32898"
                           xFract="0.74987915"
                           y3="4.19802"
                           yFract="0.49739573"
                           z3="4.22089"
                           zFract="0.18995905"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.0038"
                           xFract="-0.00045024"
                           y3="4.20118"
                           yFract="0.49777014"
                           z3="6.36455"
                           zFract="0.28643339"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.32348"
                           xFract="0.74922749"
                           y3="0.00604"
                           yFract="0.00071564"
                           z3="8.51916"
                           zFract="0.38340054"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.23432"
                           xFract="0.50169668"
                           y3="6.31704"
                           yFract="0.74846445"
                           z3="8.48402"
                           zFract="0.38181908"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.22898"
                           xFract="0.50106398"
                           y3="4.18952"
                           yFract="0.49638863"
                           z3="6.4214"
                           zFract="0.2889919"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="8.42923"
                           xFract="0.99872393"
                           y3="2.12052"
                           yFract="0.25124645"
                           z3="4.2077"
                           zFract="0.18936544"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.20363"
                           xFract="0.49806043"
                           y3="0.01766"
                           yFract="0.00209242"
                           z3="6.43372"
                           zFract="0.28954635"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.10748"
                           xFract="0.24970142"
                           y3="4.20731"
                           yFract="0.49849645"
                           z3="4.20461"
                           zFract="0.18922637"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.23907"
                           xFract="0.50225948"
                           y3="6.31375"
                           yFract="0.74807464"
                           z3="4.26196"
                           zFract="0.19180738"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.33594"
                           xFract="0.75070379"
                           y3="6.27664"
                           yFract="0.74367773"
                           z3="6.42679"
                           zFract="0.28923447"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.21246"
                           xFract="0.49910664"
                           y3="2.1276"
                           yFract="0.25208531"
                           z3="4.27518"
                           zFract="0.19240234"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3249"
                           xFract="0.74939573"
                           y3="2.12673"
                           yFract="0.25198223"
                           z3="6.42223"
                           zFract="0.28902925"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0213"
                           xFract="0.0025237"
                           y3="0.00214"
                           yFract="0.00025355"
                           z3="6.41372"
                           zFract="0.28864626"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.11244"
                           xFract="0.2502891"
                           y3="6.30667"
                           yFract="0.74723578"
                           z3="6.41623"
                           zFract="0.28875923"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.12175"
                           xFract="0.25139218"
                           y3="4.21311"
                           yFract="0.49918365"
                           z3="8.67373"
                           zFract="0.39035689"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.32245"
                           xFract="0.74910545"
                           y3="4.20066"
                           yFract="0.49770853"
                           z3="8.68502"
                           zFract="0.39086499"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.13554"
                           xFract="0.25302607"
                           y3="8.43851"
                           yFract="0.99982346"
                           z3="8.70229"
                           zFract="0.39164221"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.11672"
                           xFract="0.25079621"
                           y3="0.00999"
                           yFract="0.00118365"
                           z3="4.22973"
                           zFract="0.19035689"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00284"
                           xFract="0.00033649"
                           y3="6.31788"
                           yFract="0.74856398"
                           z3="4.25454"
                           zFract="0.19147345"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.32895"
                           xFract="0.74987559"
                           y3="-0.0014"
                           yFract="-0.00016588"
                           z3="4.30404"
                           zFract="0.19370117"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10584"
                           xFract="0.24950711"
                           y3="2.11341"
                           yFract="0.25040403"
                           z3="6.5066"
                           zFract="0.29282628"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.01057"
                           xFract="0.00125237"
                           y3="6.3205"
                           yFract="0.74887441"
                           z3="8.51802"
                           zFract="0.38334923"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="8.41028"
                           xFract="0.99647867"
                           y3="2.10591"
                           yFract="0.2495154"
                           z3="8.55186"
                           zFract="0.38487219"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.00886"
                           xFract="0.00104976"
                           y3="2.26666"
                           yFract="0.26856161"
                           z3="6.30645"
                           zFract="0.28381863"/>
                     <atom elementType="O"
                           id="a43"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.06063"
                           xFract="0.24415047"
                           y3="8.4301"
                           yFract="0.99882701"
                           z3="6.29094"
                           zFract="0.28312061"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a46"
                           x3="8.39768"
                           xFract="0.99498578"
                           y3="0.03341"
                           yFract="0.00395853"
                           z3="4.2178"
                           zFract="0.18981998"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.42965"
                           xFract="0.9987737"
                           y3="0.00629"
                           yFract="0.00074526"
                           z3="8.50532"
                           zFract="0.38277768"/>
                     <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"
                           id="a49"
                           x3="2.11254"
                           xFract="0.25030095"
                           y3="2.13507"
                           yFract="0.25297038"
                           z3="4.15149"
                           zFract="0.18683573"/>
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                           x3="2.10601"
                           xFract="0.24952725"
                           y3="2.13322"
                           yFract="0.25275118"
                           z3="8.61318"
                           zFract="0.38763186"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50042417"
                           y3="2.11191"
                           yFract="0.2502263"
                           z3="6.50228"
                           zFract="0.29263186"/>
                     <atom elementType="O"
                           id="a53"
                           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="0.7576718"
                           y3="0.13313"
                           yFract="0.0157737"
                           z3="6.44698"
                           zFract="0.29014311"/>
                     <atom elementType="O"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="4.26665"
                           xFract="0.50552725"
                           y3="-0.0101"
                           yFract="-0.00119668"
                           z3="4.31824"
                           zFract="0.19434023"/>
                     <atom elementType="O"
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                           xFract="0.50333531"
                           y3="8.41669"
                           yFract="0.99723815"
                           z3="8.5146"
                           zFract="0.38319532"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="6.3114"
                           xFract="0.74779621"
                           y3="2.12565"
                           yFract="0.25185427"
                           z3="4.07256"
                           zFract="0.18328353"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.31858"
                           xFract="0.74864692"
                           y3="2.08133"
                           yFract="0.24660308"
                           z3="8.68414"
                           zFract="0.39082538"/>
                     <atom elementType="O"
                           id="a61"
                           x3="0.0000"
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                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
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                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
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                     <bond atomRefs2="a37 a70" order="S"/>
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                     <bond atomRefs2="a38 a68" order="S"/>
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.12">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.0000"
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                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           xFract="0.50357701"
                           y3="2.1062"
                           yFract="0.24954976"
                           z3="8.55301"
                           zFract="0.38492394"/>
                     <atom elementType="Ni"
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                           x3="6.32925"
                           xFract="0.74991114"
                           y3="4.19787"
                           yFract="0.49737796"
                           z3="4.22109"
                           zFract="0.18996805"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.49788389"
                           z3="6.36468"
                           zFract="0.28643924"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           y3="0.00629"
                           yFract="0.00074526"
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                           zFract="0.38341134"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.5017109"
                           y3="6.31705"
                           yFract="0.74846564"
                           z3="8.48412"
                           zFract="0.38182358"/>
                     <atom elementType="Mg"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50110308"
                           y3="4.1895"
                           yFract="0.49638626"
                           z3="6.42131"
                           zFract="0.28898785"/>
                     <atom elementType="Mg"
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="8.42919"
                           xFract="0.99871919"
                           y3="2.12034"
                           yFract="0.25122512"
                           z3="4.20759"
                           zFract="0.18936049"/>
                     <atom elementType="Mg"
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                           x3="4.20394"
                           xFract="0.49809716"
                           y3="0.01772"
                           yFract="0.00209953"
                           z3="6.43406"
                           zFract="0.28956166"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="4.20723"
                           yFract="0.49848697"
                           z3="4.2048"
                           zFract="0.18923492"/>
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                           x3="4.23923"
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                           y3="6.31365"
                           yFract="0.7480628"
                           z3="4.2621"
                           zFract="0.19181368"/>
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                           x3="6.33592"
                           xFract="0.75070142"
                           y3="6.27658"
                           yFract="0.74367062"
                           z3="6.42705"
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                           y3="2.1275"
                           yFract="0.25207346"
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                           zFract="0.19242934"/>
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                           xFract="0.74938389"
                           y3="2.12659"
                           yFract="0.25196564"
                           z3="6.42265"
                           zFract="0.28904815"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.0000"/>
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                           y3="0.00212"
                           yFract="0.00025118"
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                           y3="6.30671"
                           yFract="0.74724052"
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                           zFract="0.28876733"/>
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                           x3="2.12177"
                           xFract="0.25139455"
                           y3="4.21289"
                           yFract="0.49915758"
                           z3="8.67415"
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                           xFract="0.74908294"
                           y3="4.20059"
                           yFract="0.49770024"
                           z3="8.68605"
                           zFract="0.39091134"/>
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                           x3="2.13545"
                           xFract="0.2530154"
                           y3="8.43862"
                           yFract="0.99983649"
                           z3="8.70241"
                           zFract="0.39164761"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25079739"
                           y3="0.01002"
                           yFract="0.0011872"
                           z3="4.22981"
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                     <bond atomRefs2="a19 a20" order="S"/>
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                     <bond atomRefs2="a27 a70" order="S"/>
                     <bond atomRefs2="a27 a77" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a67" order="S"/>
                     <bond atomRefs2="a28 a80" order="S"/>
                     <bond atomRefs2="a28 a60" order="S"/>
                     <bond atomRefs2="a28 a77" order="S"/>
                     <bond atomRefs2="a29 a70" order="S"/>
                     <bond atomRefs2="a29 a57" order="S"/>
                     <bond atomRefs2="a30 a48" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a45" order="S"/>
                     <bond atomRefs2="a30 a55" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a43" order="S"/>
                     <bond atomRefs2="a31 a56" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a32 a66" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a34 a68" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a34 a65" order="S"/>
                     <bond atomRefs2="a34 a48" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a79" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="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="Ni"
                           id="a1"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2516"
                           xFract="0.50374408"
                           y3="2.1056"
                           yFract="0.24947867"
                           z3="8.55855"
                           zFract="0.38517327"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.33085"
                           xFract="0.75010071"
                           y3="4.1972"
                           yFract="0.49729858"
                           z3="4.22536"
                           zFract="0.19016022"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.0015"
                           xFract="-0.00017773"
                           y3="4.19408"
                           yFract="0.49692891"
                           z3="6.36919"
                           zFract="0.28664221"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.32385"
                           xFract="0.74927133"
                           y3="0.00964"
                           yFract="0.00114218"
                           z3="8.52419"
                           zFract="0.38362691"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.23566"
                           xFract="0.50185545"
                           y3="6.3183"
                           yFract="0.74861374"
                           z3="8.48718"
                           zFract="0.3819613"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.23404"
                           xFract="0.50166351"
                           y3="4.18986"
                           yFract="0.49642891"
                           z3="6.4232"
                           zFract="0.28907291"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="8.42811"
                           xFract="0.99859123"
                           y3="2.11816"
                           yFract="0.25096682"
                           z3="4.2073"
                           zFract="0.18934743"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.20655"
                           xFract="0.4984064"
                           y3="0.01824"
                           yFract="0.00216114"
                           z3="6.4397"
                           zFract="0.28981548"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.10665"
                           xFract="0.24960308"
                           y3="4.2067"
                           yFract="0.49842417"
                           z3="4.20736"
                           zFract="0.18935014"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.24047"
                           xFract="0.50242536"
                           y3="6.31344"
                           yFract="0.74803791"
                           z3="4.26511"
                           zFract="0.19194914"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.33409"
                           xFract="0.7504846"
                           y3="6.27701"
                           yFract="0.74372156"
                           z3="6.43212"
                           zFract="0.28947435"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.21678"
                           xFract="0.49961848"
                           y3="2.12668"
                           yFract="0.2519763"
                           z3="4.28194"
                           zFract="0.19270657"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.32508"
                           xFract="0.74941706"
                           y3="2.12689"
                           yFract="0.25200118"
                           z3="6.43009"
                           zFract="0.28938299"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0236"
                           xFract="0.00279621"
                           y3="0.00325"
                           yFract="0.00038507"
                           z3="6.41382"
                           zFract="0.28865077"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.11157"
                           xFract="0.25018602"
                           y3="6.30878"
                           yFract="0.74748578"
                           z3="6.41906"
                           zFract="0.28888659"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.12053"
                           xFract="0.25124763"
                           y3="4.21026"
                           yFract="0.49884597"
                           z3="8.6803"
                           zFract="0.39065257"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.32102"
                           xFract="0.74893602"
                           y3="4.19919"
                           yFract="0.49753436"
                           z3="8.70176"
                           zFract="0.39161836"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.13472"
                           xFract="0.25292891"
                           y3="0.00034"
                           yFract="0.00004028"
                           z3="8.70373"
                           zFract="0.39170702"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.1171"
                           xFract="0.25084123"
                           y3="0.01132"
                           yFract="0.00134123"
                           z3="4.23066"
                           zFract="0.19039874"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00358"
                           xFract="0.00042417"
                           y3="6.31587"
                           yFract="0.74832583"
                           z3="4.25685"
                           zFract="0.19157741"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.33304"
                           xFract="0.75036019"
                           y3="-0.00163"
                           yFract="-0.00019313"
                           z3="4.30751"
                           zFract="0.19385734"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10437"
                           xFract="0.24933294"
                           y3="2.11494"
                           yFract="0.25058531"
                           z3="6.51177"
                           zFract="0.29305896"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0086"
                           xFract="0.00101896"
                           y3="6.31848"
                           yFract="0.74863507"
                           z3="8.52182"
                           zFract="0.38352025"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="8.40948"
                           xFract="0.99638389"
                           y3="2.10838"
                           yFract="0.24980806"
                           z3="8.55936"
                           zFract="0.38520972"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.01026"
                           xFract="0.00121564"
                           y3="2.27134"
                           yFract="0.26911611"
                           z3="6.31176"
                           zFract="0.28405761"/>
                     <atom elementType="O"
                           id="a43"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.05961"
                           xFract="0.24402962"
                           y3="8.42441"
                           yFract="0.99815284"
                           z3="6.29358"
                           zFract="0.28323942"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a46"
                           x3="8.39885"
                           xFract="0.99512441"
                           y3="0.02833"
                           yFract="0.00335664"
                           z3="4.22224"
                           zFract="0.1900198"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.43287"
                           xFract="0.99915521"
                           y3="0.00618"
                           yFract="0.00073223"
                           z3="8.49985"
                           zFract="0.3825315"/>
                     <atom elementType="O"
                           id="a48"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.10619"
                           xFract="0.24954858"
                           y3="2.13411"
                           yFract="0.25285664"
                           z3="4.14968"
                           zFract="0.18675428"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.10551"
                           xFract="0.24946801"
                           y3="2.13356"
                           yFract="0.25279147"
                           z3="8.61282"
                           zFract="0.38761566"/>
                     <atom elementType="O"
                           id="a51"
                           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="4.22438"
                           xFract="0.50051896"
                           y3="2.11457"
                           yFract="0.25054147"
                           z3="6.50275"
                           zFract="0.29265302"/>
                     <atom elementType="O"
                           id="a53"
                           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="6.39729"
                           xFract="0.75797275"
                           y3="0.13202"
                           yFract="0.01564218"
                           z3="6.45531"
                           zFract="0.290518"/>
                     <atom elementType="O"
                           id="a55"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="4.26871"
                           xFract="0.50577133"
                           y3="-0.01151"
                           yFract="-0.00136374"
                           z3="4.3215"
                           zFract="0.19448695"/>
                     <atom elementType="O"
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                           xFract="0.50322156"
                           y3="8.41701"
                           yFract="0.99727607"
                           z3="8.51718"
                           zFract="0.38331143"/>
                     <atom elementType="O"
                           id="a58"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a59"
                           x3="6.31946"
                           xFract="0.74875118"
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                     <bond atomRefs2="a35 a78" order="S"/>
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="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.15">
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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="0.0000"
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                           yFract="0.4973282"
                           z3="4.2255"
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                           xFract="0.0000"
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                           yFract="0.74866943"
                           z3="8.48953"
                           zFract="0.38206706"/>
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                           xFract="0.7500"
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                           yFract="0.5000"
                           z3="0.0000"
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                           y3="4.1909"
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                           xFract="0.0000"
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                           z3="0.0000"
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                           y3="2.11914"
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                           y3="0.01847"
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                           z3="6.44069"
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                           y3="2.1100"
                           yFract="0.2500"
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                           y3="6.31374"
                           yFract="0.74807346"
                           z3="4.26679"
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                           y3="6.27744"
                           yFract="0.74377251"
                           z3="6.43484"
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                           yFract="0.00002844"
                           z3="8.70385"
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                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25099882"
                           y3="0.01197"
                           yFract="0.00141825"
                           z3="4.23117"
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                           yFract="0.74818602"
                           z3="4.25774"
                           zFract="0.19161746"/>
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                           xFract="0.75024882"
                           y3="-0.00155"
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                           yFract="0.5000"
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                           zFract="0.38360261"/>
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                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
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                  <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="80">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</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="80">0.003 0.007 0.003 -0.000 0.005 -0.004 -0.001 0.005 0.012 -0.003 0.002 0.003 0.001 -0.000 0.001 -0.000 -0.001 0.000 0.001 0.001 -0.002 -0.004 0.000 -0.004 0.005 0.003 -0.002 0.013 0.014 0.005 -0.001 -0.000 0.006 -0.004 0.003 0.002 0.000 0.005 0.007 0.009 0.010 0.004 0.009 -0.003 0.008 0.003 0.002 0.005 0.007 0.005 0.014 0.006 0.014 0.006 0.001 0.004 0.008 0.009 0.010 0.008 0.000 -0.000 0.005 0.001 -0.001 0.005 0.006 -0.002 -0.002 -0.000 0.005 -0.001 0.009 0.009 0.004 0.012 0.006 0.003 0.003 0.001</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="80">0.006 0.011 0.011 -0.000 0.005 -0.007 -0.002 0.005 0.011 -0.006 0.003 0.002 0.002 0.000 0.002 0.002 -0.002 0.002 0.002 0.002 0.002 -0.001 -0.001 -0.003 0.005 0.001 -0.002 0.007 0.006 0.005 0.001 0.000 0.012 -0.004 0.004 0.002 0.002 0.005 0.006 0.010 0.080 0.024 0.105 -0.076 0.107 0.003 -0.060 0.069 0.110 0.060 0.146 0.155 0.215 0.074 -0.002 0.073 0.068 0.118 0.146 0.064 0.005 -0.084 0.049 -0.018 -0.001 0.077 0.114 -0.037 -0.041 -0.054 0.052 -0.056 0.104 0.163 0.055 0.175 0.070 0.037 0.016 -0.056</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="80">1.255 -1.266 1.460 1.536 1.407 1.318 0.812 1.276 1.271 1.426 0.001 0.001 0.001 0.000 0.001 0.001 -0.001 0.001 0.001 0.001 -0.324 0.559 0.256 0.519 -0.453 -0.461 0.263 -0.073 -0.076 -0.390 0.004 0.001 0.021 -0.009 0.004 0.001 0.001 0.001 0.004 0.012 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="80">1.264 -1.248 1.475 1.536 1.417 1.308 0.809 1.286 1.293 1.417 0.006 0.006 0.004 -0.000 0.005 0.002 -0.004 0.004 0.004 0.004 -0.323 0.554 0.256 0.512 -0.443 -0.458 0.259 -0.053 -0.056 -0.380 0.004 0.001 0.040 -0.016 0.010 0.005 0.003 0.011 0.018 0.031 0.089 0.028 0.115 -0.079 0.115 0.005 -0.057 0.074 0.117 0.065 0.160 0.161 0.229 0.080 -0.001 0.078 0.075 0.127 0.156 0.072 0.005 -0.084 0.053 -0.018 -0.002 0.082 0.120 -0.039 -0.042 -0.055 0.057 -0.057 0.113 0.172 0.059 0.187 0.076 0.040 0.019 -0.055</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.284</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">2.155</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">10.361</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">12.799</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-423.34180032</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-423.33055146</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-423.33617589</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.5045</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1866518E-02</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="Ni"
                        id="a1"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="4.25198"
                        xFract="0.5037891"
                        y3="2.10584"
                        yFract="0.24950711"
                        z3="8.56157"
                        zFract="0.38530918"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="6.33115"
                        xFract="0.75013626"
                        y3="4.19745"
                        yFract="0.4973282"
                        z3="4.2255"
                        zFract="0.19016652"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="-0.00376"
                        xFract="-0.0004455"
                        y3="4.19399"
                        yFract="0.49691825"
                        z3="6.37177"
                        zFract="0.28675833"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="6.32453"
                        xFract="0.7493519"
                        y3="0.00981"
                        yFract="0.00116232"
                        z3="8.52721"
                        zFract="0.38376283"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a11"
                        x3="4.23567"
                        xFract="0.50185664"
                        y3="6.31877"
                        yFract="0.74866943"
                        z3="8.48953"
                        zFract="0.38206706"/>
                  <atom elementType="Mg"
                        id="a12"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a13"
                        x3="4.23533"
                        xFract="0.50181635"
                        y3="4.1909"
                        yFract="0.49655213"
                        z3="6.42662"
                        zFract="0.28922682"/>
                  <atom elementType="Mg"
                        id="a14"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a15"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a16"
                        x3="8.4283"
                        xFract="0.99861374"
                        y3="2.11914"
                        yFract="0.25108294"
                        z3="4.20824"
                        zFract="0.18938974"/>
                  <atom elementType="Mg"
                        id="a17"
                        x3="4.20617"
                        xFract="0.49836137"
                        y3="0.01847"
                        yFract="0.00218839"
                        z3="6.44069"
                        zFract="0.28986004"/>
                  <atom elementType="Mg"
                        id="a18"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a19"
                        x3="2.10618"
                        xFract="0.24954739"
                        y3="4.20621"
                        yFract="0.49836611"
                        z3="4.20716"
                        zFract="0.18934113"/>
                  <atom elementType="Mg"
                        id="a20"
                        x3="4.24034"
                        xFract="0.50240995"
                        y3="6.31374"
                        yFract="0.74807346"
                        z3="4.26679"
                        zFract="0.19202475"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="6.33532"
                        xFract="0.75063033"
                        y3="6.27744"
                        yFract="0.74377251"
                        z3="6.43484"
                        zFract="0.28959676"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="4.21701"
                        xFract="0.49964573"
                        y3="2.1262"
                        yFract="0.25191943"
                        z3="4.28145"
                        zFract="0.19268452"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="6.32678"
                        xFract="0.74961848"
                        y3="2.12832"
                        yFract="0.25217062"
                        z3="6.43362"
                        zFract="0.28954185"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="0.02354"
                        xFract="0.0027891"
                        y3="0.00335"
                        yFract="0.00039692"
                        z3="6.41456"
                        zFract="0.28868407"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="2.11223"
                        xFract="0.25026422"
                        y3="6.30923"
                        yFract="0.7475391"
                        z3="6.41976"
                        zFract="0.28891809"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="2.12014"
                        xFract="0.25120142"
                        y3="4.21107"
                        yFract="0.49894194"
                        z3="8.68236"
                        zFract="0.39074527"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="6.32138"
                        xFract="0.74897867"
                        y3="4.19907"
                        yFract="0.49752014"
                        z3="8.70755"
                        zFract="0.39187894"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="2.13484"
                        xFract="0.25294313"
                        y3="0.00024"
                        yFract="0.00002844"
                        z3="8.70385"
                        zFract="0.39171242"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Zn"
                        id="a31"
                        x3="2.11843"
                        xFract="0.25099882"
                        y3="0.01197"
                        yFract="0.00141825"
                        z3="4.23117"
                        zFract="0.19042169"/>
                  <atom elementType="Zn"
                        id="a32"
                        x3="0.00344"
                        xFract="0.00040758"
                        y3="6.31469"
                        yFract="0.74818602"
                        z3="4.25774"
                        zFract="0.19161746"/>
                  <atom elementType="Zn"
                        id="a33"
                        x3="6.3321"
                        xFract="0.75024882"
                        y3="-0.00155"
                        yFract="-0.00018365"
                        z3="4.30765"
                        zFract="0.19386364"/>
                  <atom elementType="Zn"
                        id="a34"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Zn"
                        id="a35"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Zn"
                        id="a36"
                        x3="2.10451"
                        xFract="0.24934953"
                        y3="2.11426"
                        yFract="0.25050474"
                        z3="6.51316"
                        zFract="0.29312151"/>
                  <atom elementType="Zn"
                        id="a37"
                        x3="0.00764"
                        xFract="0.00090521"
                        y3="6.31745"
                        yFract="0.74851303"
                        z3="8.52365"
                        zFract="0.38360261"/>
                  <atom elementType="Zn"
                        id="a38"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Zn"
                        id="a39"
                        x3="8.40866"
                        xFract="0.99628673"
                        y3="2.10916"
                        yFract="0.24990047"
                        z3="8.56285"
                        zFract="0.38536679"/>
                  <atom elementType="Zn"
                        id="a40"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="O"
                        id="a41"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="O"
                        id="a42"
                        x3="0.00916"
                        xFract="0.00108531"
                        y3="2.27288"
                        yFract="0.26929858"
                        z3="6.31292"
                        zFract="0.28410981"/>
                  <atom elementType="O"
                        id="a43"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="O"
                        id="a44"
                        x3="2.06065"
                        xFract="0.24415284"
                        y3="8.42412"
                        yFract="0.99811848"
                        z3="6.29391"
                        zFract="0.28325428"/>
                  <atom elementType="O"
                        id="a45"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="O"
                        id="a46"
                        x3="8.39966"
                        xFract="0.99522038"
                        y3="0.02585"
                        yFract="0.0030628"
                        z3="4.22432"
                        zFract="0.19011341"/>
                  <atom elementType="O"
                        id="a47"
                        x3="8.43392"
                        xFract="0.99927962"
                        y3="0.00689"
                        yFract="0.00081635"
                        z3="8.4993"
                        zFract="0.38250675"/>
                  <atom elementType="O"
                        id="a48"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="O"
                        id="a49"
                        x3="2.10663"
                        xFract="0.24960071"
                        y3="2.1338"
                        yFract="0.25281991"
                        z3="4.15137"
                        zFract="0.18683033"/>
                  <atom elementType="O"
                        id="a50"
                        x3="2.10655"
                        xFract="0.24959123"
                        y3="2.13326"
                        yFract="0.25275592"
                        z3="8.61413"
                        zFract="0.38767462"/>
                  <atom elementType="O"
                        id="a51"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="O"
                        id="a52"
                        x3="4.22436"
                        xFract="0.50051659"
                        y3="2.11442"
                        yFract="0.2505237"
                        z3="6.50342"
                        zFract="0.29268317"/>
                  <atom elementType="O"
                        id="a53"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="O"
                        id="a54"
                        x3="6.39816"
                        xFract="0.75807583"
                        y3="0.13236"
                        yFract="0.01568246"
                        z3="6.45782"
                        zFract="0.29063096"/>
                  <atom elementType="O"
                        id="a55"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="O"
                        id="a56"
                        x3="4.27047"
                        xFract="0.50597986"
                        y3="-0.01003"
                        yFract="-0.00118839"
                        z3="4.3235"
                        zFract="0.19457696"/>
                  <atom elementType="O"
                        id="a57"
                        x3="4.24698"
                        xFract="0.50319668"
                        y3="8.41828"
                        yFract="0.99742654"
                        z3="8.5192"
                        zFract="0.38340234"/>
                  <atom elementType="O"
                        id="a58"
                        x3="6.3300"
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                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a59"
                        x3="6.32143"
                        xFract="0.7489846"
                        y3="2.1259"
                        yFract="0.25188389"
                        z3="4.06922"
                        zFract="0.18313321"/>
                  <atom elementType="O"
                        id="a60"
                        x3="6.31603"
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                        yFract="0.24683294"
                        z3="8.70982"
                        zFract="0.3919811"/>
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                        id="a61"
                        x3="0.0000"
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                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="O"
                        id="a62"
                        x3="8.33767"
                        xFract="0.98787559"
                        y3="6.12763"
                        yFract="0.72602251"
                        z3="6.37486"
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                  <atom elementType="O"
                        id="a63"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="O"
                        id="a64"
                        x3="2.03516"
                        xFract="0.2411327"
                        y3="4.22445"
                        yFract="0.50052725"
                        z3="6.25056"
                        zFract="0.28130333"/>
                  <atom elementType="O"
                        id="a65"
                        x3="0.0000"
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                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="O"
                        id="a66"
                        x3="0.00211"
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                        y3="4.19035"
                        yFract="0.49648697"
                        z3="4.15002"
                        zFract="0.18676958"/>
                  <atom elementType="O"
                        id="a67"
                        x3="0.01129"
                        xFract="0.00133768"
                        y3="4.19679"
                        yFract="0.49725"
                        z3="8.52302"
                        zFract="0.38357426"/>
                  <atom elementType="O"
                        id="a68"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a69"
                        x3="2.14719"
                        xFract="0.2544064"
                        y3="6.29799"
                        yFract="0.74620735"
                        z3="4.25429"
                        zFract="0.1914622"/>
                  <atom elementType="O"
                        id="a70"
                        x3="2.11796"
                        xFract="0.25094313"
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                        yFract="0.74681517"
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                        id="a71"
                        x3="4.2200"
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                        y3="6.3300"
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                        id="a72"
                        x3="4.31604"
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               <property dictRef="cml:molmass">
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         </module>
      </module>
   </module>
</module>
