<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.3.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">27Jun22 (build Feb 11 2023 09:31:23) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2023-12-21T21:30:16.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
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                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
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                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a2"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
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                        zFract="0.18991"/>
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                        zFract="0.18991"/>
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                        y3="2.1100"
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                        zFract="0.18991"/>
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                        id="a7"
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                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
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                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
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                        zFract="0.0000"/>
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                        xFract="0.2500"
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                        y3="2.1100"
                        yFract="0.2500"
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                        zFract="0.09495"/>
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                        xFract="0.2500"
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                        id="a19"
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                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
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                        zFract="0.37981999"/>
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                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        y3="6.3300"
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                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a22"
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                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
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                        id="a24"
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                        z3="0.0000"
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                        y3="0.0000"
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                        id="a26"
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                        y3="0.0000"
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                        y3="2.1100"
                        yFract="0.2500"
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                        zFract="0.37981999"/>
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                        id="a28"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a29"
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                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
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                  <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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                  <scalar dataType="xsd:integer">1</scalar>
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                  <scalar dataType="xsd:string">0</scalar>
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                         dictRef="v:pseudopotential"
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.2">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
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                           yFract="0.0000"
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                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.4396"
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                           y3="0.0000"
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                           zFract="0.0000"/>
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.3">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           yFract="0.2500"
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                           z3="0.0000"
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                           yFract="0.2501327"
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                           y3="4.22115"
                           yFract="0.50013626"
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                           y3="2.1100"
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                           yFract="0.25032938"
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                           zFract="0.28505131"/>
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                           xFract="0.500391"
                           y3="-0.01572"
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                           yFract="0.49958531"
                           z3="8.43461"
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                           xFract="0.25045498"
                           y3="6.32889"
                           yFract="0.74986848"
                           z3="6.33249"
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                           xFract="0.50018246"
                           y3="6.32903"
                           yFract="0.74988507"
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                           zFract="0.38131593"/>
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                           zFract="0.0000"/>
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                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a33 a50" order="S"/>
                     <bond atomRefs2="a33 a47" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a36 a68" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a40 a75" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a68" 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.4">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.33301"
                           xFract="0.75035664"
                           y3="-0.00952"
                           yFract="-0.00112796"
                           z3="4.2256"
                           zFract="0.19017102"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.33902"
                           xFract="0.75106872"
                           y3="4.22332"
                           yFract="0.50039336"
                           z3="4.21053"
                           zFract="0.1894928"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1001"
                           xFract="0.24882701"
                           y3="4.21339"
                           yFract="0.49921682"
                           z3="4.25163"
                           zFract="0.19134248"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.00167"
                           xFract="0.00019787"
                           y3="2.10479"
                           yFract="0.2493827"
                           z3="4.25831"
                           zFract="0.19164311"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.00028"
                           xFract="-0.00003318"
                           y3="4.20741"
                           yFract="0.49850829"
                           z3="6.34212"
                           zFract="0.28542394"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.21782"
                           xFract="0.49974171"
                           y3="2.10234"
                           yFract="0.24909242"
                           z3="8.39965"
                           zFract="0.37802205"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22372"
                           xFract="0.50044076"
                           y3="4.2390"
                           yFract="0.50225118"
                           z3="6.36883"
                           zFract="0.28662601"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.07316"
                           xFract="0.24563507"
                           y3="2.11294"
                           yFract="0.25034834"
                           z3="6.3435"
                           zFract="0.28548605"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.31241"
                           xFract="0.74791588"
                           y3="4.22302"
                           yFract="0.50035782"
                           z3="8.41347"
                           zFract="0.37864401"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2203"
                           xFract="0.50003555"
                           y3="2.11615"
                           yFract="0.25072867"
                           z3="4.21849"
                           zFract="0.18985104"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.36688"
                           xFract="0.75436967"
                           y3="2.11726"
                           yFract="0.25086019"
                           z3="6.34069"
                           zFract="0.28535959"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.22863"
                           xFract="0.50102251"
                           y3="-0.0411"
                           yFract="-0.00486967"
                           z3="6.36321"
                           zFract="0.28637309"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.12774"
                           xFract="0.2521019"
                           y3="4.21084"
                           yFract="0.49891469"
                           z3="8.42654"
                           zFract="0.37923222"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.12005"
                           xFract="0.25119076"
                           y3="6.32709"
                           yFract="0.74965521"
                           z3="6.33718"
                           zFract="0.28520162"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.22402"
                           xFract="0.5004763"
                           y3="6.32746"
                           yFract="0.74969905"
                           z3="8.52654"
                           zFract="0.38373267"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0060"
                           xFract="0.0007109"
                           y3="0.01097"
                           yFract="0.00129976"
                           z3="6.36724"
                           zFract="0.28655446"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.00178"
                           xFract="0.0002109"
                           y3="2.09783"
                           yFract="0.24855806"
                           z3="8.51299"
                           zFract="0.38312286"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1091"
                           xFract="0.24989336"
                           y3="0.00312"
                           yFract="0.00036967"
                           z3="4.22746"
                           zFract="0.19025473"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.30817"
                           xFract="0.74741351"
                           y3="6.32859"
                           yFract="0.74983294"
                           z3="6.34475"
                           zFract="0.2855423"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="-0.00413"
                           xFract="-0.00048934"
                           y3="6.34092"
                           yFract="0.75129384"
                           z3="8.46244"
                           zFract="0.38084788"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.23154"
                           xFract="0.5013673"
                           y3="6.33395"
                           yFract="0.75046801"
                           z3="4.23776"
                           zFract="0.19071827"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1205"
                           xFract="0.25124408"
                           y3="0.00715"
                           yFract="0.00084716"
                           z3="8.47665"
                           zFract="0.3814874"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.01198"
                           xFract="-0.00141943"
                           y3="6.33461"
                           yFract="0.75054621"
                           z3="4.2092"
                           zFract="0.18943294"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.31992"
                           xFract="0.74880569"
                           y3="0.00034"
                           yFract="0.00004028"
                           z3="8.48017"
                           zFract="0.38164581"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="-0.00496"
                           xFract="-0.00058768"
                           y3="2.20614"
                           yFract="0.261391"
                           z3="6.20358"
                           zFract="0.27918902"/>
                     <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="2.14738"
                           xFract="0.25442891"
                           y3="-0.00268"
                           yFract="-0.00031754"
                           z3="6.27166"
                           zFract="0.28225293"/>
                     <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="-0.07753"
                           xFract="-0.00918602"
                           y3="0.0501"
                           yFract="0.00593602"
                           z3="4.2343"
                           zFract="0.19056256"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.00458"
                           xFract="-0.00054265"
                           y3="0.00537"
                           yFract="0.00063626"
                           z3="8.45559"
                           zFract="0.3805396"/>
                     <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="2.12763"
                           xFract="0.25208886"
                           y3="2.18278"
                           yFract="0.25862322"
                           z3="4.21218"
                           zFract="0.18956706"/>
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                           id="a50"
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                           xFract="0.25595972"
                           y3="2.13368"
                           yFract="0.25280569"
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                           zFract="0.38008776"/>
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           xFract="0.5005"
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                           yFract="0.24915284"
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                           zFract="0.28416427"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           yFract="0.00361848"
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                           yFract="0.0000"
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                     <bond atomRefs2="a29 a61" order="S"/>
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                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a31 a67" order="S"/>
                     <bond atomRefs2="a31 a70" order="S"/>
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                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
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                     <bond atomRefs2="a32 a69" order="S"/>
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                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a36 a68" order="S"/>
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                     <bond atomRefs2="a36 a69" order="S"/>
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                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
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                     <bond atomRefs2="a40 a71" order="S"/>
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                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a68" 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>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.33283"
                           xFract="0.75033531"
                           y3="-0.00892"
                           yFract="-0.00105687"
                           z3="4.22524"
                           zFract="0.19015482"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.33846"
                           xFract="0.75100237"
                           y3="4.22311"
                           yFract="0.50036848"
                           z3="4.21111"
                           zFract="0.1895189"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.10072"
                           xFract="0.24890047"
                           y3="4.2138"
                           yFract="0.4992654"
                           z3="4.24963"
                           zFract="0.19125248"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.00157"
                           xFract="0.00018602"
                           y3="2.10511"
                           yFract="0.24942062"
                           z3="4.25589"
                           zFract="0.1915342"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.00026"
                           xFract="-0.00003081"
                           y3="4.2082"
                           yFract="0.4986019"
                           z3="6.34134"
                           zFract="0.28538884"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.21796"
                           xFract="0.49975829"
                           y3="2.10282"
                           yFract="0.24914929"
                           z3="8.40216"
                           zFract="0.37813501"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22348"
                           xFract="0.50041232"
                           y3="4.23781"
                           yFract="0.50211019"
                           z3="6.36637"
                           zFract="0.2865153"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.07548"
                           xFract="0.24590995"
                           y3="2.11276"
                           yFract="0.25032701"
                           z3="6.34263"
                           zFract="0.28544689"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.31352"
                           xFract="0.74804739"
                           y3="4.22283"
                           yFract="0.50033531"
                           z3="8.41511"
                           zFract="0.37871782"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.22028"
                           xFract="0.50003318"
                           y3="2.11576"
                           yFract="0.25068246"
                           z3="4.21858"
                           zFract="0.18985509"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.36457"
                           xFract="0.75409597"
                           y3="2.1168"
                           yFract="0.25080569"
                           z3="6.3400"
                           zFract="0.28532853"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.22809"
                           xFract="0.50095853"
                           y3="-0.03852"
                           yFract="-0.00456398"
                           z3="6.3611"
                           zFract="0.28627813"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.12662"
                           xFract="0.25196919"
                           y3="4.21141"
                           yFract="0.49898223"
                           z3="8.42736"
                           zFract="0.37926913"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.11942"
                           xFract="0.25111611"
                           y3="6.32727"
                           yFract="0.74967654"
                           z3="6.3367"
                           zFract="0.28518002"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.22377"
                           xFract="0.50044668"
                           y3="6.32762"
                           yFract="0.74971801"
                           z3="8.52108"
                           zFract="0.38348695"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.00562"
                           xFract="0.00066588"
                           y3="0.01028"
                           yFract="0.00121801"
                           z3="6.36487"
                           zFract="0.28644779"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.00167"
                           xFract="0.00019787"
                           y3="2.09859"
                           yFract="0.2486481"
                           z3="8.50838"
                           zFract="0.38291539"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.10915"
                           xFract="0.24989929"
                           y3="0.00292"
                           yFract="0.00034597"
                           z3="4.22698"
                           zFract="0.19023312"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.30954"
                           xFract="0.74757583"
                           y3="6.32868"
                           yFract="0.7498436"
                           z3="6.3438"
                           zFract="0.28549955"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="-0.00387"
                           xFract="-0.00045853"
                           y3="6.34024"
                           yFract="0.75121327"
                           z3="8.46101"
                           zFract="0.38078353"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.23082"
                           xFract="0.50128199"
                           y3="6.3337"
                           yFract="0.75043839"
                           z3="4.23663"
                           zFract="0.19066742"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.11984"
                           xFract="0.25116588"
                           y3="0.0067"
                           yFract="0.00079384"
                           z3="8.47432"
                           zFract="0.38138254"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.01123"
                           xFract="-0.00133057"
                           y3="6.33432"
                           yFract="0.75051185"
                           z3="4.20987"
                           zFract="0.1894631"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.32055"
                           xFract="0.74888033"
                           y3="0.00032"
                           yFract="0.00003791"
                           z3="8.47762"
                           zFract="0.38153105"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="-0.00465"
                           xFract="-0.00055095"
                           y3="2.2001"
                           yFract="0.26067536"
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                     <bond atomRefs2="a19 a20" order="S"/>
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                     <bond atomRefs2="a20 a62" order="S"/>
                     <bond atomRefs2="a21 a77" order="S"/>
                     <bond atomRefs2="a21 a80" order="S"/>
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                     <bond atomRefs2="a22 a61" order="S"/>
                     <bond atomRefs2="a22 a68" order="S"/>
                     <bond atomRefs2="a22 a65" order="S"/>
                     <bond atomRefs2="a23 a79" order="S"/>
                     <bond atomRefs2="a23 a78" order="S"/>
                     <bond atomRefs2="a23 a73" order="S"/>
                     <bond atomRefs2="a23 a71" order="S"/>
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                     <bond atomRefs2="a24 a73" order="S"/>
                     <bond atomRefs2="a24 a75" order="S"/>
                     <bond atomRefs2="a24 a58" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a25 a47" order="S"/>
                     <bond atomRefs2="a25 a46" order="S"/>
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                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a27 a47" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a67" order="S"/>
                     <bond atomRefs2="a28 a43" order="S"/>
                     <bond atomRefs2="a28 a44" order="S"/>
                     <bond atomRefs2="a29 a61" order="S"/>
                     <bond atomRefs2="a29 a63" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a29 a41" order="S"/>
                     <bond atomRefs2="a30 a72" order="S"/>
                     <bond atomRefs2="a30 a79" order="S"/>
                     <bond atomRefs2="a30 a80" order="S"/>
                     <bond atomRefs2="a30 a74" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a31 a67" order="S"/>
                     <bond atomRefs2="a31 a70" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a33 a50" order="S"/>
                     <bond atomRefs2="a33 a47" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a36 a68" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a40 a75" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a68" 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.7">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.31543"
                           xFract="0.7482737"
                           y3="0.02571"
                           yFract="0.00304621"
                           z3="4.20669"
                           zFract="0.18931998"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32966"
                           xFract="0.74995972"
                           y3="4.20407"
                           yFract="0.49811256"
                           z3="4.20917"
                           zFract="0.18943159"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1069"
                           xFract="0.2496327"
                           y3="4.21039"
                           yFract="0.49886137"
                           z3="4.25045"
                           zFract="0.19128938"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="-0.0109"
                           xFract="-0.00129147"
                           y3="2.10532"
                           yFract="0.2494455"
                           z3="4.2021"
                           zFract="0.18911341"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.00286"
                           xFract="-0.00033886"
                           y3="4.21828"
                           yFract="0.49979621"
                           z3="6.33317"
                           zFract="0.28502115"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.22346"
                           xFract="0.50040995"
                           y3="2.11803"
                           yFract="0.25095142"
                           z3="8.37357"
                           zFract="0.37684833"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22127"
                           xFract="0.50015047"
                           y3="4.2220"
                           yFract="0.50023697"
                           z3="6.34984"
                           zFract="0.28577138"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.08805"
                           xFract="0.24739929"
                           y3="2.11181"
                           yFract="0.25021445"
                           z3="6.33144"
                           zFract="0.28494329"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.30622"
                           xFract="0.74718246"
                           y3="4.22189"
                           yFract="0.50022393"
                           z3="8.38917"
                           zFract="0.37755041"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2358"
                           xFract="0.50187204"
                           y3="2.12391"
                           yFract="0.2516481"
                           z3="4.23982"
                           zFract="0.19081098"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.35252"
                           xFract="0.75266825"
                           y3="2.12133"
                           yFract="0.25134242"
                           z3="6.3169"
                           zFract="0.28428893"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.23685"
                           xFract="0.50199645"
                           y3="-0.03628"
                           yFract="-0.00429858"
                           z3="6.35586"
                           zFract="0.2860423"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.13423"
                           xFract="0.25287085"
                           y3="4.20779"
                           yFract="0.49855332"
                           z3="8.41942"
                           zFract="0.37891179"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.11926"
                           xFract="0.25109716"
                           y3="6.32227"
                           yFract="0.74908412"
                           z3="6.34014"
                           zFract="0.28533483"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.22479"
                           xFract="0.50056754"
                           y3="6.31705"
                           yFract="0.74846564"
                           z3="8.56895"
                           zFract="0.38564131"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.0020"
                           xFract="-0.00023697"
                           y3="0.00319"
                           yFract="0.00037796"
                           z3="6.36624"
                           zFract="0.28650945"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.00217"
                           xFract="-0.00025711"
                           y3="2.1102"
                           yFract="0.2500237"
                           z3="8.5517"
                           zFract="0.38486499"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.11871"
                           xFract="0.25103199"
                           y3="0.00688"
                           yFract="0.00081517"
                           z3="4.21712"
                           zFract="0.18978938"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.30931"
                           xFract="0.74754858"
                           y3="6.33258"
                           yFract="0.75030569"
                           z3="6.35163"
                           zFract="0.28585194"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="-0.00804"
                           xFract="-0.00095261"
                           y3="6.33413"
                           yFract="0.75048934"
                           z3="8.4596"
                           zFract="0.38072007"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.23653"
                           xFract="0.50195853"
                           y3="6.32463"
                           yFract="0.74936374"
                           z3="4.19959"
                           zFract="0.18900045"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.12795"
                           xFract="0.25212678"
                           y3="0.0089"
                           yFract="0.0010545"
                           z3="8.48746"
                           zFract="0.3819739"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.0158"
                           xFract="-0.00187204"
                           y3="6.32829"
                           yFract="0.74979739"
                           z3="4.20711"
                           zFract="0.18933888"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.31355"
                           xFract="0.74805095"
                           y3="0.00295"
                           yFract="0.00034953"
                           z3="8.49286"
                           zFract="0.38221692"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="0.00493"
                           xFract="0.00058412"
                           y3="2.24697"
                           yFract="0.26622867"
                           z3="6.22115"
                           zFract="0.27997975"/>
                     <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="2.13581"
                           xFract="0.25305806"
                           y3="0.00155"
                           yFract="0.00018365"
                           z3="6.25362"
                           zFract="0.28144104"/>
                     <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="-0.1192"
                           xFract="-0.01412322"
                           y3="0.06095"
                           yFract="0.00722156"
                           z3="4.25515"
                           zFract="0.1915009"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.00587"
                           xFract="-0.0006955"
                           y3="0.01645"
                           yFract="0.00194905"
                           z3="8.47519"
                           zFract="0.38142169"/>
                     <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="2.12066"
                           xFract="0.25126303"
                           y3="2.21735"
                           yFract="0.26271919"
                           z3="4.21221"
                           zFract="0.18956841"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.17203"
                           xFract="0.25734953"
                           y3="2.12195"
                           yFract="0.25141588"
                           z3="8.44093"
                           zFract="0.37987984"/>
                     <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="4.21577"
                           xFract="0.49949882"
                           y3="2.10704"
                           yFract="0.24964929"
                           z3="6.33106"
                           zFract="0.28492619"/>
                     <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="6.31794"
                           xFract="0.74857109"
                           y3="0.03109"
                           yFract="0.00368365"
                           z3="6.19707"
                           zFract="0.27889604"/>
                     <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="4.33163"
                           xFract="0.5132263"
                           y3="0.06348"
                           yFract="0.00752133"
                           z3="4.2523"
                           zFract="0.19137264"/>
                     <atom elementType="O"
                           id="a57"
                           x3="4.22773"
                           xFract="0.50091588"
                           y3="0.07513"
                           yFract="0.00890166"
                           z3="8.44342"
                           zFract="0.3799919"/>
                     <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="6.32694"
                           xFract="0.74963744"
                           y3="2.13049"
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a33 a50" order="S"/>
                     <bond atomRefs2="a33 a47" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a36 a68" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a40 a75" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a68" 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.9">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32321"
                           xFract="0.7491955"
                           y3="0.02973"
                           yFract="0.00352251"
                           z3="4.19765"
                           zFract="0.18891314"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3329"
                           xFract="0.7503436"
                           y3="4.20924"
                           yFract="0.49872512"
                           z3="4.21172"
                           zFract="0.18954635"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.10345"
                           xFract="0.24922393"
                           y3="4.20531"
                           yFract="0.49825948"
                           z3="4.23629"
                           zFract="0.19065212"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="-0.0058"
                           xFract="-0.0006872"
                           y3="2.11324"
                           yFract="0.25038389"
                           z3="4.21102"
                           zFract="0.18951485"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00431"
                           xFract="0.00051066"
                           y3="4.18772"
                           yFract="0.49617536"
                           z3="6.33823"
                           zFract="0.28524887"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.22588"
                           xFract="0.50069668"
                           y3="2.11662"
                           yFract="0.25078436"
                           z3="8.38791"
                           zFract="0.3774937"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21694"
                           xFract="0.49963744"
                           y3="4.22932"
                           yFract="0.50110427"
                           z3="6.33925"
                           zFract="0.28529478"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.07811"
                           xFract="0.24622156"
                           y3="2.1089"
                           yFract="0.24986967"
                           z3="6.32165"
                           zFract="0.2845027"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.30248"
                           xFract="0.74673934"
                           y3="4.2189"
                           yFract="0.49986967"
                           z3="8.37621"
                           zFract="0.37696715"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.23434"
                           xFract="0.50169905"
                           y3="2.1293"
                           yFract="0.25228673"
                           z3="4.23925"
                           zFract="0.19078533"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.36768"
                           xFract="0.75446445"
                           y3="2.12263"
                           yFract="0.25149645"
                           z3="6.31026"
                           zFract="0.2839901"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.23867"
                           xFract="0.50221209"
                           y3="-0.04465"
                           yFract="-0.00529028"
                           z3="6.35314"
                           zFract="0.28591989"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.13727"
                           xFract="0.25323104"
                           y3="4.2008"
                           yFract="0.49772512"
                           z3="8.41315"
                           zFract="0.37862961"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.12678"
                           xFract="0.25198815"
                           y3="6.32046"
                           yFract="0.74886967"
                           z3="6.33657"
                           zFract="0.28517417"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.22488"
                           xFract="0.5005782"
                           y3="6.31119"
                           yFract="0.74777133"
                           z3="8.59521"
                           zFract="0.38682313"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.00793"
                           xFract="-0.00093957"
                           y3="0.00958"
                           yFract="0.00113507"
                           z3="6.36856"
                           zFract="0.28661386"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.00595"
                           xFract="-0.00070498"
                           y3="2.1127"
                           yFract="0.25031991"
                           z3="8.57055"
                           zFract="0.38571332"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.12205"
                           xFract="0.25142773"
                           y3="0.00804"
                           yFract="0.00095261"
                           z3="4.2049"
                           zFract="0.18923942"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.30317"
                           xFract="0.74682109"
                           y3="6.34107"
                           yFract="0.75131161"
                           z3="6.35227"
                           zFract="0.28588074"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="-0.01196"
                           xFract="-0.00141706"
                           y3="6.33309"
                           yFract="0.75036611"
                           z3="8.45959"
                           zFract="0.38071962"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.24013"
                           xFract="0.50238507"
                           y3="6.31964"
                           yFract="0.74877251"
                           z3="4.20196"
                           zFract="0.18910711"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.13206"
                           xFract="0.25261374"
                           y3="0.01202"
                           yFract="0.00142417"
                           z3="8.49416"
                           zFract="0.38227543"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.02082"
                           xFract="-0.00246682"
                           y3="6.32515"
                           yFract="0.74942536"
                           z3="4.20879"
                           zFract="0.18941449"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.31249"
                           xFract="0.74792536"
                           y3="0.00632"
                           yFract="0.00074882"
                           z3="8.50838"
                           zFract="0.38291539"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="0.00215"
                           xFract="0.00025474"
                           y3="2.26846"
                           yFract="0.26877488"
                           z3="6.23241"
                           zFract="0.2804865"/>
                     <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="2.11473"
                           xFract="0.25056043"
                           y3="-0.00084"
                           yFract="-0.00009953"
                           z3="6.23015"
                           zFract="0.28038479"/>
                     <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="-0.15578"
                           xFract="-0.01845735"
                           y3="0.05721"
                           yFract="0.00677844"
                           z3="4.26134"
                           zFract="0.19177948"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.00323"
                           xFract="-0.0003827"
                           y3="0.02801"
                           yFract="0.00331872"
                           z3="8.48083"
                           zFract="0.38167552"/>
                     <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="2.12694"
                           xFract="0.25200711"
                           y3="2.2338"
                           yFract="0.26466825"
                           z3="4.20659"
                           zFract="0.18931548"/>
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                           xFract="0.25800237"
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                           yFract="0.25027844"
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                           zFract="0.37950945"/>
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                           xFract="0.5000"
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                           zFract="0.09495005"/>
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                           yFract="0.24913744"
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                           y3="0.0000"
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                           zFract="0.09495005"/>
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                     <bond atomRefs2="a32 a72" order="S"/>
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                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a36 a68" order="S"/>
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                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
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                     <bond atomRefs2="a40 a71" order="S"/>
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                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 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>
                  </property>
               </molecule>
               <molecule id="calculation.position.10">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32098"
                           xFract="0.74893128"
                           y3="0.02398"
                           yFract="0.00284123"
                           z3="4.20056"
                           zFract="0.1890441"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3357"
                           xFract="0.75067536"
                           y3="4.21666"
                           yFract="0.49960427"
                           z3="4.21377"
                           zFract="0.18963861"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.10204"
                           xFract="0.24905687"
                           y3="4.20503"
                           yFract="0.4982263"
                           z3="4.22976"
                           zFract="0.19035824"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="-0.00256"
                           xFract="-0.00030332"
                           y3="2.11483"
                           yFract="0.25057227"
                           z3="4.22299"
                           zFract="0.19005356"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00544"
                           xFract="0.00064455"
                           y3="4.20698"
                           yFract="0.49845735"
                           z3="6.34451"
                           zFract="0.2855315"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2250"
                           xFract="0.50059242"
                           y3="2.11404"
                           yFract="0.25047867"
                           z3="8.38696"
                           zFract="0.37745095"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21821"
                           xFract="0.49978791"
                           y3="4.22975"
                           yFract="0.50115521"
                           z3="6.3405"
                           zFract="0.28535104"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.07746"
                           xFract="0.24614455"
                           y3="2.10541"
                           yFract="0.24945616"
                           z3="6.31882"
                           zFract="0.28437534"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.30005"
                           xFract="0.74645142"
                           y3="4.21941"
                           yFract="0.49993009"
                           z3="8.37393"
                           zFract="0.37686454"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.23228"
                           xFract="0.50145498"
                           y3="2.13041"
                           yFract="0.25241825"
                           z3="4.23346"
                           zFract="0.19052475"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3689"
                           xFract="0.754609"
                           y3="2.12183"
                           yFract="0.25140166"
                           z3="6.30897"
                           zFract="0.28393204"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.23903"
                           xFract="0.50225474"
                           y3="-0.04278"
                           yFract="-0.00506872"
                           z3="6.35091"
                           zFract="0.28581953"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.13921"
                           xFract="0.2534609"
                           y3="4.19719"
                           yFract="0.49729739"
                           z3="8.40865"
                           zFract="0.37842709"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.12436"
                           xFract="0.25170142"
                           y3="6.31828"
                           yFract="0.74861137"
                           z3="6.33262"
                           zFract="0.2849964"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.2247"
                           xFract="0.50055687"
                           y3="6.31021"
                           yFract="0.74765521"
                           z3="8.60668"
                           zFract="0.38733933"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.00839"
                           xFract="-0.00099408"
                           y3="0.01229"
                           yFract="0.00145616"
                           z3="6.37277"
                           zFract="0.28680333"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.00695"
                           xFract="-0.00082346"
                           y3="2.10743"
                           yFract="0.2496955"
                           z3="8.57801"
                           zFract="0.38604905"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1213"
                           xFract="0.25133886"
                           y3="0.00554"
                           yFract="0.0006564"
                           z3="4.19577"
                           zFract="0.18882853"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.30483"
                           xFract="0.74701777"
                           y3="6.34435"
                           yFract="0.75170024"
                           z3="6.35364"
                           zFract="0.28594239"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="-0.01348"
                           xFract="-0.00159716"
                           y3="6.33638"
                           yFract="0.75075592"
                           z3="8.45839"
                           zFract="0.38066562"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.23921"
                           xFract="0.50227607"
                           y3="6.32111"
                           yFract="0.74894668"
                           z3="4.21024"
                           zFract="0.18947975"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.13103"
                           xFract="0.25249171"
                           y3="0.01195"
                           yFract="0.00141588"
                           z3="8.49639"
                           zFract="0.38237579"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.02048"
                           xFract="-0.00242654"
                           y3="6.32546"
                           yFract="0.74946209"
                           z3="4.21795"
                           zFract="0.18982673"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3145"
                           xFract="0.74816351"
                           y3="0.00553"
                           yFract="0.00065521"
                           z3="8.51847"
                           zFract="0.38336949"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="0.00211"
                           xFract="0.00025"
                           y3="2.25651"
                           yFract="0.267359"
                           z3="6.23439"
                           zFract="0.28057561"/>
                     <atom elementType="O"
                           id="a43"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
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                     <bond atomRefs2="a14 a76" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
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                     <bond atomRefs2="a16 a48" order="S"/>
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                     <bond atomRefs2="a16 a43" order="S"/>
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                     <bond atomRefs2="a16 a63" order="S"/>
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                     <bond atomRefs2="a17 a59" order="S"/>
                     <bond atomRefs2="a17 a60" order="S"/>
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                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a74" order="S"/>
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                     <bond atomRefs2="a18 a44" order="S"/>
                     <bond atomRefs2="a19 a67" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a64" order="S"/>
                     <bond atomRefs2="a19 a70" order="S"/>
                     <bond atomRefs2="a19 a50" order="S"/>
                     <bond atomRefs2="a19 a77" order="S"/>
                     <bond atomRefs2="a20 a72" order="S"/>
                     <bond atomRefs2="a20 a69" order="S"/>
                     <bond atomRefs2="a20 a70" order="S"/>
                     <bond atomRefs2="a20 a64" order="S"/>
                     <bond atomRefs2="a20 a62" order="S"/>
                     <bond atomRefs2="a21 a77" order="S"/>
                     <bond atomRefs2="a21 a80" order="S"/>
                     <bond atomRefs2="a21 a70" order="S"/>
                     <bond atomRefs2="a22 a61" order="S"/>
                     <bond atomRefs2="a22 a68" order="S"/>
                     <bond atomRefs2="a22 a65" order="S"/>
                     <bond atomRefs2="a23 a78" order="S"/>
                     <bond atomRefs2="a23 a79" order="S"/>
                     <bond atomRefs2="a23 a73" order="S"/>
                     <bond atomRefs2="a23 a71" order="S"/>
                     <bond atomRefs2="a24 a78" order="S"/>
                     <bond atomRefs2="a24 a73" order="S"/>
                     <bond atomRefs2="a24 a75" order="S"/>
                     <bond atomRefs2="a24 a58" order="S"/>
                     <bond atomRefs2="a25 a46" order="S"/>
                     <bond atomRefs2="a25 a47" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a55" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a53" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a27 a67" order="S"/>
                     <bond atomRefs2="a27 a47" order="S"/>
                     <bond atomRefs2="a28 a43" order="S"/>
                     <bond atomRefs2="a28 a44" order="S"/>
                     <bond atomRefs2="a29 a61" order="S"/>
                     <bond atomRefs2="a29 a63" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a29 a41" order="S"/>
                     <bond atomRefs2="a30 a72" order="S"/>
                     <bond atomRefs2="a30 a74" order="S"/>
                     <bond atomRefs2="a30 a79" order="S"/>
                     <bond atomRefs2="a31 a67" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a31 a70" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a33 a50" order="S"/>
                     <bond atomRefs2="a33 a47" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a36 a68" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a40 a75" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a68" 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.12">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32025"
                           xFract="0.74884479"
                           y3="0.02101"
                           yFract="0.00248934"
                           z3="4.20103"
                           zFract="0.18906526"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.33615"
                           xFract="0.75072867"
                           y3="4.21976"
                           yFract="0.49997156"
                           z3="4.21377"
                           zFract="0.18963861"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.10314"
                           xFract="0.2491872"
                           y3="4.20366"
                           yFract="0.49806398"
                           z3="4.2281"
                           zFract="0.19028353"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="-0.00313"
                           xFract="-0.00037085"
                           y3="2.11322"
                           yFract="0.25038152"
                           z3="4.22804"
                           zFract="0.19028083"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00295"
                           xFract="0.00034953"
                           y3="4.19513"
                           yFract="0.49705332"
                           z3="6.34634"
                           zFract="0.28561386"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.22424"
                           xFract="0.50050237"
                           y3="2.11276"
                           yFract="0.25032701"
                           z3="8.37998"
                           zFract="0.37713681"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22109"
                           xFract="0.50012915"
                           y3="4.22784"
                           yFract="0.50092891"
                           z3="6.34131"
                           zFract="0.28538749"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.07876"
                           xFract="0.24629858"
                           y3="2.10285"
                           yFract="0.24915284"
                           z3="6.31673"
                           zFract="0.28428128"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.29885"
                           xFract="0.74630924"
                           y3="4.22037"
                           yFract="0.50004384"
                           z3="8.37508"
                           zFract="0.37691629"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.23293"
                           xFract="0.50153199"
                           y3="2.13109"
                           yFract="0.25249882"
                           z3="4.22853"
                           zFract="0.19030288"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.36651"
                           xFract="0.75432583"
                           y3="2.12181"
                           yFract="0.25139929"
                           z3="6.30762"
                           zFract="0.28387129"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.23846"
                           xFract="0.5021872"
                           y3="-0.03852"
                           yFract="-0.00456398"
                           z3="6.34852"
                           zFract="0.28571197"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.14032"
                           xFract="0.25359242"
                           y3="4.19535"
                           yFract="0.49707938"
                           z3="8.40467"
                           zFract="0.37824797"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.12373"
                           xFract="0.25162678"
                           y3="6.31672"
                           yFract="0.74842654"
                           z3="6.33056"
                           zFract="0.28490369"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.22402"
                           xFract="0.5004763"
                           y3="6.31118"
                           yFract="0.74777014"
                           z3="8.61201"
                           zFract="0.38757921"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.00713"
                           xFract="-0.00084479"
                           y3="0.01528"
                           yFract="0.00181043"
                           z3="6.37401"
                           zFract="0.28685914"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.00698"
                           xFract="-0.00082701"
                           y3="2.10329"
                           yFract="0.24920498"
                           z3="8.57965"
                           zFract="0.38612286"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.11875"
                           xFract="0.25103673"
                           y3="0.00204"
                           yFract="0.00024171"
                           z3="4.1873"
                           zFract="0.18844734"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.30633"
                           xFract="0.7471955"
                           y3="6.34571"
                           yFract="0.75186137"
                           z3="6.35607"
                           zFract="0.28605176"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="-0.01349"
                           xFract="-0.00159834"
                           y3="6.33998"
                           yFract="0.75118246"
                           z3="8.46128"
                           zFract="0.38079568"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.23651"
                           xFract="0.50195616"
                           y3="6.32369"
                           yFract="0.74925237"
                           z3="4.21476"
                           zFract="0.18968317"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.12968"
                           xFract="0.25233175"
                           y3="0.01035"
                           yFract="0.0012263"
                           z3="8.4969"
                           zFract="0.38239874"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.01888"
                           xFract="-0.00223697"
                           y3="6.32899"
                           yFract="0.74988033"
                           z3="4.22369"
                           zFract="0.19008506"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.31499"
                           xFract="0.74822156"
                           y3="0.00408"
                           yFract="0.00048341"
                           z3="8.52578"
                           zFract="0.38369847"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="0.00381"
                           xFract="0.00045142"
                           y3="2.25566"
                           yFract="0.26725829"
                           z3="6.23591"
                           zFract="0.28064401"/>
                     <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="2.09744"
                           xFract="0.24851185"
                           y3="-0.01206"
                           yFract="-0.00142891"
                           z3="6.20273"
                           zFract="0.27915077"/>
                     <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="-0.16844"
                           xFract="-0.01995735"
                           y3="0.04993"
                           yFract="0.00591588"
                           z3="4.25023"
                           zFract="0.19127948"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.00074"
                           xFract="0.00008768"
                           y3="0.03875"
                           yFract="0.00459123"
                           z3="8.48137"
                           zFract="0.38169982"/>
                     <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="2.1273"
                           xFract="0.25204976"
                           y3="2.23376"
                           yFract="0.26466351"
                           z3="4.19957"
                           zFract="0.18899955"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.18274"
                           xFract="0.25861848"
                           y3="2.10913"
                           yFract="0.24989692"
                           z3="8.42717"
                           zFract="0.37926058"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.49996209"
                           y3="2.09386"
                           yFract="0.24808768"
                           z3="6.30879"
                           zFract="0.28392394"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="6.34601"
                           xFract="0.75189692"
                           y3="0.02472"
                           yFract="0.00292891"
                           z3="6.18004"
                           zFract="0.27812961"/>
                     <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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                           xFract="0.51739336"
                           y3="0.05401"
                           yFract="0.00639929"
                           z3="4.24669"
                           zFract="0.19112016"/>
                     <atom elementType="O"
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                           xFract="0.50052844"
                           y3="0.08013"
                           yFract="0.00949408"
                           z3="8.42963"
                           zFract="0.37937129"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a59"
                           x3="6.32003"
                           xFract="0.74881872"
                           y3="2.16218"
                           yFract="0.25618246"
                           z3="4.19574"
                           zFract="0.18882718"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.25962"
                           xFract="0.74166114"
                           y3="2.10435"
                           yFract="0.24933057"
                           z3="8.41686"
                           zFract="0.37879658"/>
                     <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"
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a40 a75" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a68" 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="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32394"
                           xFract="0.74928199"
                           y3="0.01973"
                           yFract="0.00233768"
                           z3="4.19696"
                           zFract="0.18888209"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3355"
                           xFract="0.75065166"
                           y3="4.22173"
                           yFract="0.50020498"
                           z3="4.21152"
                           zFract="0.18953735"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.10375"
                           xFract="0.24925948"
                           y3="4.20296"
                           yFract="0.49798104"
                           z3="4.22868"
                           zFract="0.19030963"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="-0.00516"
                           xFract="-0.00061137"
                           y3="2.11076"
                           yFract="0.25009005"
                           z3="4.22547"
                           zFract="0.19016517"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00073"
                           xFract="0.00008649"
                           y3="4.19422"
                           yFract="0.4969455"
                           z3="6.34636"
                           zFract="0.28561476"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.22462"
                           xFract="0.50054739"
                           y3="2.11156"
                           yFract="0.25018483"
                           z3="8.37412"
                           zFract="0.37687309"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22238"
                           xFract="0.50028199"
                           y3="4.22829"
                           yFract="0.50098223"
                           z3="6.33856"
                           zFract="0.28526373"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.08159"
                           xFract="0.24663389"
                           y3="2.09943"
                           yFract="0.24874763"
                           z3="6.31262"
                           zFract="0.28409631"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.29901"
                           xFract="0.7463282"
                           y3="4.22181"
                           yFract="0.50021445"
                           z3="8.37877"
                           zFract="0.37708236"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.23521"
                           xFract="0.50180213"
                           y3="2.13115"
                           yFract="0.25250592"
                           z3="4.22473"
                           zFract="0.19013186"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3633"
                           xFract="0.7539455"
                           y3="2.12114"
                           yFract="0.25131991"
                           z3="6.30689"
                           zFract="0.28383843"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.23669"
                           xFract="0.50197749"
                           y3="-0.03637"
                           yFract="-0.00430924"
                           z3="6.34524"
                           zFract="0.28556436"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.13989"
                           xFract="0.25354147"
                           y3="4.1943"
                           yFract="0.49695498"
                           z3="8.39986"
                           zFract="0.3780315"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.12335"
                           xFract="0.25158175"
                           y3="6.31514"
                           yFract="0.74823934"
                           z3="6.33054"
                           zFract="0.28490279"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.22293"
                           xFract="0.50034716"
                           y3="6.31317"
                           yFract="0.74800592"
                           z3="8.61476"
                           zFract="0.38770297"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.0056"
                           xFract="-0.00066351"
                           y3="0.01741"
                           yFract="0.0020628"
                           z3="6.37217"
                           zFract="0.28677633"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.00645"
                           xFract="-0.00076422"
                           y3="2.10188"
                           yFract="0.24903791"
                           z3="8.58055"
                           zFract="0.38616337"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.11508"
                           xFract="0.2506019"
                           y3="-0.00253"
                           yFract="-0.00029976"
                           z3="4.17891"
                           zFract="0.18806976"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.30799"
                           xFract="0.74739218"
                           y3="6.34601"
                           yFract="0.75189692"
                           z3="6.35932"
                           zFract="0.28619802"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="-0.01236"
                           xFract="-0.00146445"
                           y3="6.34171"
                           yFract="0.75138744"
                           z3="8.4655"
                           zFract="0.3809856"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.23396"
                           xFract="0.50165403"
                           y3="6.32608"
                           yFract="0.74953555"
                           z3="4.21605"
                           zFract="0.18974122"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.12928"
                           xFract="0.25228436"
                           y3="0.00738"
                           yFract="0.00087441"
                           z3="8.49645"
                           zFract="0.38237849"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.01714"
                           xFract="-0.00203081"
                           y3="6.33346"
                           yFract="0.75040995"
                           z3="4.22934"
                           zFract="0.19033933"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.31367"
                           xFract="0.74806517"
                           y3="0.00236"
                           yFract="0.00027962"
                           z3="8.53326"
                           zFract="0.3840351"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="0.00453"
                           xFract="0.00053673"
                           y3="2.25265"
                           yFract="0.26690166"
                           z3="6.23785"
                           zFract="0.28073132"/>
                     <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="2.09493"
                           xFract="0.24821445"
                           y3="-0.01537"
                           yFract="-0.00182109"
                           z3="6.19129"
                           zFract="0.27863591"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="-0.17083"
                           xFract="-0.02024052"
                           y3="0.04733"
                           yFract="0.00560782"
                           z3="4.24346"
                           zFract="0.1909748"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.00171"
                           xFract="0.00020261"
                           y3="0.0426"
                           yFract="0.00504739"
                           z3="8.48557"
                           zFract="0.38188884"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25196209"
                           y3="2.23057"
                           yFract="0.26428555"
                           z3="4.19865"
                           zFract="0.18895815"/>
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                           xFract="0.5000"
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                     <bond atomRefs2="a23 a71" order="S"/>
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                     <bond atomRefs2="a27 a67" order="S"/>
                     <bond atomRefs2="a27 a47" order="S"/>
                     <bond atomRefs2="a28 a43" order="S"/>
                     <bond atomRefs2="a28 a44" order="S"/>
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                     <bond atomRefs2="a29 a61" order="S"/>
                     <bond atomRefs2="a29 a63" order="S"/>
                     <bond atomRefs2="a29 a41" order="S"/>
                     <bond atomRefs2="a30 a72" order="S"/>
                     <bond atomRefs2="a30 a74" order="S"/>
                     <bond atomRefs2="a30 a79" order="S"/>
                     <bond atomRefs2="a31 a67" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a31 a70" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a33 a50" order="S"/>
                     <bond atomRefs2="a33 a47" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a36 a68" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a40 a75" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a68" 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.15">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32532"
                           xFract="0.7494455"
                           y3="0.01961"
                           yFract="0.00232346"
                           z3="4.19547"
                           zFract="0.18881503"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.33522"
                           xFract="0.75061848"
                           y3="4.22207"
                           yFract="0.50024526"
                           z3="4.21073"
                           zFract="0.1895018"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.10385"
                           xFract="0.24927133"
                           y3="4.20286"
                           yFract="0.49796919"
                           z3="4.22908"
                           zFract="0.19032763"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="-0.00582"
                           xFract="-0.00068957"
                           y3="2.11006"
                           yFract="0.25000711"
                           z3="4.22399"
                           zFract="0.19009856"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00021"
                           xFract="0.00002488"
                           y3="4.19509"
                           yFract="0.49704858"
                           z3="6.34616"
                           zFract="0.28560576"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.22484"
                           xFract="0.50057346"
                           y3="2.11128"
                           yFract="0.25015166"
                           z3="8.3728"
                           zFract="0.37681368"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22253"
                           xFract="0.50029976"
                           y3="4.22865"
                           yFract="0.50102488"
                           z3="6.33751"
                           zFract="0.28521647"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.08245"
                           xFract="0.24673578"
                           y3="2.09851"
                           yFract="0.24863863"
                           z3="6.31141"
                           zFract="0.28404185"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.2992"
                           xFract="0.74635071"
                           y3="4.2222"
                           yFract="0.50026066"
                           z3="8.37995"
                           zFract="0.37713546"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.23594"
                           xFract="0.50188863"
                           y3="2.13109"
                           yFract="0.25249882"
                           z3="4.22394"
                           zFract="0.19009631"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.36242"
                           xFract="0.75384123"
                           y3="2.12091"
                           yFract="0.25129265"
                           z3="6.30678"
                           zFract="0.28383348"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.23613"
                           xFract="0.50191114"
                           y3="-0.03607"
                           yFract="-0.0042737"
                           z3="6.34435"
                           zFract="0.2855243"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.13962"
                           xFract="0.25350948"
                           y3="4.19414"
                           yFract="0.49693602"
                           z3="8.39861"
                           zFract="0.37797525"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.12328"
                           xFract="0.25157346"
                           y3="6.31475"
                           yFract="0.74819313"
                           z3="6.33076"
                           zFract="0.28491269"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.22262"
                           xFract="0.50031043"
                           y3="6.31378"
                           yFract="0.7480782"
                           z3="8.61513"
                           zFract="0.38771962"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.00519"
                           xFract="-0.00061493"
                           y3="0.01783"
                           yFract="0.00211256"
                           z3="6.37138"
                           zFract="0.28674077"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.00626"
                           xFract="-0.00074171"
                           y3="2.10183"
                           yFract="0.24903199"
                           z3="8.58067"
                           zFract="0.38616877"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.11406"
                           xFract="0.25048104"
                           y3="-0.00375"
                           yFract="-0.00044431"
                           z3="4.17689"
                           zFract="0.18797885"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.30841"
                           xFract="0.74744194"
                           y3="6.34597"
                           yFract="0.75189218"
                           z3="6.3602"
                           zFract="0.28623762"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="-0.01195"
                           xFract="-0.00141588"
                           y3="6.34192"
                           yFract="0.75141232"
                           z3="8.46667"
                           zFract="0.38103825"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.23335"
                           xFract="0.50158175"
                           y3="6.32664"
                           yFract="0.7496019"
                           z3="4.21601"
                           zFract="0.18973942"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.12929"
                           xFract="0.25228555"
                           y3="0.0065"
                           yFract="0.00077014"
                           z3="8.49623"
                           zFract="0.38236859"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.01669"
                           xFract="-0.00197749"
                           y3="6.33465"
                           yFract="0.75055095"
                           z3="4.23069"
                           zFract="0.19040009"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.31314"
                           xFract="0.74800237"
                           y3="0.00191"
                           yFract="0.0002263"
                           z3="8.53508"
                           zFract="0.38411701"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="0.00461"
                           xFract="0.00054621"
                           y3="2.25172"
                           yFract="0.26679147"
                           z3="6.23836"
                           zFract="0.28075428"/>
                     <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="2.09468"
                           xFract="0.24818483"
                           y3="-0.01587"
                           yFract="-0.00188033"
                           z3="6.18851"
                           zFract="0.2785108"/>
                     <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="-0.17139"
                           xFract="-0.02030687"
                           y3="0.04683"
                           yFract="0.00554858"
                           z3="4.24177"
                           zFract="0.19089874"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.00188"
                           xFract="0.00022275"
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                     <bond atomRefs2="a18 a54" order="S"/>
                     <bond atomRefs2="a18 a44" order="S"/>
                     <bond atomRefs2="a19 a67" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a64" order="S"/>
                     <bond atomRefs2="a19 a70" order="S"/>
                     <bond atomRefs2="a19 a50" order="S"/>
                     <bond atomRefs2="a19 a77" order="S"/>
                     <bond atomRefs2="a20 a72" order="S"/>
                     <bond atomRefs2="a20 a69" order="S"/>
                     <bond atomRefs2="a20 a70" order="S"/>
                     <bond atomRefs2="a20 a64" order="S"/>
                     <bond atomRefs2="a20 a62" order="S"/>
                     <bond atomRefs2="a21 a77" order="S"/>
                     <bond atomRefs2="a21 a80" order="S"/>
                     <bond atomRefs2="a21 a70" order="S"/>
                     <bond atomRefs2="a22 a61" order="S"/>
                     <bond atomRefs2="a22 a65" order="S"/>
                     <bond atomRefs2="a22 a68" order="S"/>
                     <bond atomRefs2="a23 a78" order="S"/>
                     <bond atomRefs2="a23 a79" order="S"/>
                     <bond atomRefs2="a23 a73" order="S"/>
                     <bond atomRefs2="a23 a71" order="S"/>
                     <bond atomRefs2="a24 a78" order="S"/>
                     <bond atomRefs2="a24 a73" order="S"/>
                     <bond atomRefs2="a24 a75" order="S"/>
                     <bond atomRefs2="a24 a58" order="S"/>
                     <bond atomRefs2="a25 a46" order="S"/>
                     <bond atomRefs2="a25 a47" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a55" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a53" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a27 a67" order="S"/>
                     <bond atomRefs2="a27 a47" order="S"/>
                     <bond atomRefs2="a28 a43" order="S"/>
                     <bond atomRefs2="a28 a44" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a29 a61" order="S"/>
                     <bond atomRefs2="a29 a63" order="S"/>
                     <bond atomRefs2="a29 a41" order="S"/>
                     <bond atomRefs2="a30 a72" order="S"/>
                     <bond atomRefs2="a30 a74" order="S"/>
                     <bond atomRefs2="a31 a67" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a31 a70" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a33 a50" order="S"/>
                     <bond atomRefs2="a33 a47" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a36 a68" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a40 a75" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a68" 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>
            </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">0.016 0.013 -0.003 0.003 -0.001 0.002 -0.004 0.012 -0.003 0.005 -0.000 -0.001 0.002 0.003 -0.000 -0.001 -0.000 0.001 0.001 0.000 0.005 0.006 -0.002 0.005 -0.004 -0.003 0.004 0.004 -0.004 -0.003 0.002 -0.002 -0.000 -0.003 0.002 -0.001 -0.006 -0.000 -0.004 0.005 0.011 0.003 0.001 0.000 0.001 0.007 0.001 0.010 0.006 0.001 0.008 0.010 0.006 0.006 0.005 0.003 0.002 0.005 0.005 0.001 0.005 0.001 0.007 0.002 0.004 0.003 -0.002 0.001 0.001 -0.001 0.004 0.007 0.002 -0.002 0.004 0.003 0.005 -0.002 0.001 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="80">0.013 0.013 -0.006 0.007 -0.002 0.005 0.004 0.009 -0.006 0.002 -0.000 -0.001 0.001 0.007 0.001 -0.001 0.001 0.004 0.001 0.002 0.002 0.005 -0.003 0.002 -0.003 -0.002 0.005 0.003 -0.003 -0.002 -0.002 -0.001 -0.001 0.006 0.005 0.002 0.005 0.001 -0.003 0.002 0.173 0.101 0.039 0.012 -0.015 0.098 0.027 0.085 0.042 -0.001 0.152 0.155 0.123 0.112 0.075 0.034 0.007 0.023 0.088 0.005 0.122 0.050 0.117 0.013 0.025 0.076 -0.034 -0.002 -0.008 -0.017 0.103 0.110 0.073 -0.004 0.009 0.066 0.058 -0.020 0.150 0.013</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="80">1.274 1.408 0.722 -1.110 0.776 1.498 -0.697 1.053 1.337 1.147 -0.000 -0.000 -0.000 0.003 0.000 -0.001 0.001 0.002 0.000 0.001 -0.175 -0.351 0.606 -0.397 0.396 0.537 -0.140 -0.247 0.488 0.535 -0.004 0.002 -0.001 0.024 0.007 0.012 0.028 0.001 -0.007 -0.004 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="80">1.302 1.435 0.713 -1.101 0.773 1.506 -0.697 1.074 1.328 1.154 -0.001 -0.002 0.003 0.013 0.001 -0.003 0.001 0.007 0.002 0.003 -0.168 -0.339 0.601 -0.390 0.389 0.532 -0.132 -0.240 0.481 0.530 -0.005 -0.001 -0.002 0.027 0.014 0.013 0.027 0.001 -0.014 0.004 0.185 0.104 0.040 0.012 -0.015 0.105 0.028 0.096 0.048 0.000 0.159 0.166 0.129 0.119 0.080 0.037 0.009 0.028 0.093 0.006 0.127 0.051 0.124 0.015 0.029 0.078 -0.036 -0.001 -0.006 -0.017 0.107 0.118 0.075 -0.006 0.013 0.069 0.063 -0.022 0.152 0.014</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.183</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">2.307</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">8.723</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">11.213</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-423.20374781</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-423.19720582</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-423.20047682</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.4435</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1957814E-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="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="6.32186"
                        xFract="0.74903555"
                        y3="0.02008"
                        yFract="0.00237915"
                        z3="4.19449"
                        zFract="0.18877093"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="6.33554"
                        xFract="0.7506564"
                        y3="4.22132"
                        yFract="0.5001564"
                        z3="4.21056"
                        zFract="0.18949415"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="2.10195"
                        xFract="0.24904621"
                        y3="4.20063"
                        yFract="0.49770498"
                        z3="4.22934"
                        zFract="0.19033933"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="-0.00618"
                        xFract="-0.00073223"
                        y3="2.1118"
                        yFract="0.25021327"
                        z3="4.22198"
                        zFract="0.1900081"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="-0.00058"
                        xFract="-0.00006872"
                        y3="4.19287"
                        yFract="0.49678555"
                        z3="6.34831"
                        zFract="0.28570252"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="4.22498"
                        xFract="0.50059005"
                        y3="2.11056"
                        yFract="0.25006635"
                        z3="8.37217"
                        zFract="0.37678533"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="4.22204"
                        xFract="0.50024171"
                        y3="4.22965"
                        yFract="0.50114336"
                        z3="6.3359"
                        zFract="0.28514401"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a11"
                        x3="2.08224"
                        xFract="0.2467109"
                        y3="2.09599"
                        yFract="0.24834005"
                        z3="6.30738"
                        zFract="0.28386049"/>
                  <atom elementType="Mg"
                        id="a12"
                        x3="6.3002"
                        xFract="0.74646919"
                        y3="4.22257"
                        yFract="0.5003045"
                        z3="8.38372"
                        zFract="0.37730513"/>
                  <atom elementType="Mg"
                        id="a13"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a14"
                        x3="4.23674"
                        xFract="0.50198341"
                        y3="2.12923"
                        yFract="0.25227844"
                        z3="4.22395"
                        zFract="0.19009676"/>
                  <atom elementType="Mg"
                        id="a15"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a16"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a17"
                        x3="6.36292"
                        xFract="0.75390047"
                        y3="2.12011"
                        yFract="0.25119787"
                        z3="6.30812"
                        zFract="0.28389379"/>
                  <atom elementType="Mg"
                        id="a18"
                        x3="4.2358"
                        xFract="0.50187204"
                        y3="-0.03807"
                        yFract="-0.00451066"
                        z3="6.34126"
                        zFract="0.28538524"/>
                  <atom elementType="Mg"
                        id="a19"
                        x3="2.13872"
                        xFract="0.25340284"
                        y3="4.19192"
                        yFract="0.49667299"
                        z3="8.39592"
                        zFract="0.37785419"/>
                  <atom elementType="Mg"
                        id="a20"
                        x3="2.12386"
                        xFract="0.25164218"
                        y3="6.31476"
                        yFract="0.74819431"
                        z3="6.33186"
                        zFract="0.2849622"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="4.22303"
                        xFract="0.500359"
                        y3="6.31427"
                        yFract="0.74813626"
                        z3="8.61307"
                        zFract="0.38762691"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="-0.00504"
                        xFract="-0.00059716"
                        y3="0.01893"
                        yFract="0.00224289"
                        z3="6.37053"
                        zFract="0.28670252"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="-0.00521"
                        xFract="-0.0006173"
                        y3="2.10248"
                        yFract="0.249109"
                        z3="8.57906"
                        zFract="0.38609631"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="2.11322"
                        xFract="0.25038152"
                        y3="-0.00507"
                        yFract="-0.00060071"
                        z3="4.17563"
                        zFract="0.18792214"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.30772"
                        xFract="0.74736019"
                        y3="6.34556"
                        yFract="0.7518436"
                        z3="6.36202"
                        zFract="0.28631953"/>
                  <atom elementType="Zn"
                        id="a31"
                        x3="-0.01193"
                        xFract="-0.00141351"
                        y3="6.34142"
                        yFract="0.75135308"
                        z3="8.47074"
                        zFract="0.38122142"/>
                  <atom elementType="Zn"
                        id="a32"
                        x3="4.23475"
                        xFract="0.50174763"
                        y3="6.32786"
                        yFract="0.74974645"
                        z3="4.2155"
                        zFract="0.18971647"/>
                  <atom elementType="Zn"
                        id="a33"
                        x3="2.12891"
                        xFract="0.25224052"
                        y3="0.00551"
                        yFract="0.00065284"
                        z3="8.49505"
                        zFract="0.38231548"/>
                  <atom elementType="Zn"
                        id="a34"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Zn"
                        id="a35"
                        x3="-0.01757"
                        xFract="-0.00208175"
                        y3="6.33486"
                        yFract="0.75057583"
                        z3="4.23089"
                        zFract="0.19040909"/>
                  <atom elementType="Zn"
                        id="a36"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Zn"
                        id="a37"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Zn"
                        id="a38"
                        x3="6.31236"
                        xFract="0.74790995"
                        y3="0.0007"
                        yFract="0.00008294"
                        z3="8.53779"
                        zFract="0.38423897"/>
                  <atom elementType="Zn"
                        id="a39"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Zn"
                        id="a40"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <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="0.00283"
                        xFract="0.00033531"
                        y3="2.2522"
                        yFract="0.26684834"
                        z3="6.23552"
                        zFract="0.28062646"/>
                  <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="2.09679"
                        xFract="0.24843483"
                        y3="-0.01555"
                        yFract="-0.00184242"
                        z3="6.18526"
                        zFract="0.27836454"/>
                  <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="-0.17058"
                        xFract="-0.0202109"
                        y3="0.04715"
                        yFract="0.00558649"
                        z3="4.23846"
                        zFract="0.19074977"/>
                  <atom elementType="O"
                        id="a47"
                        x3="0.00228"
                        xFract="0.00027014"
                        y3="0.04586"
                        yFract="0.00543365"
                        z3="8.4910"
                        zFract="0.38213321"/>
                  <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="2.12605"
                        xFract="0.25190166"
                        y3="2.22826"
                        yFract="0.26401185"
                        z3="4.19768"
                        zFract="0.18891449"/>
                  <atom elementType="O"
                        id="a50"
                        x3="2.19134"
                        xFract="0.25963744"
                        y3="2.10246"
                        yFract="0.24910664"
                        z3="8.41672"
                        zFract="0.37879028"/>
                  <atom elementType="O"
                        id="a51"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
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   </module>
</module>
