<?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">2023-12-21T18:30:08.000</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="6.3300"
                        yFract="0.7500"
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                        zFract="0.28485998"/>
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                        id="a2"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.109789"
                        zFract="0.09495"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
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                        zFract="0.37981999"/>
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                        id="a4"
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                        z3="0.0000"
                        zFract="0.0000"/>
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                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        xFract="0.7500"
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                        zFract="0.0000"/>
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                        id="a9"
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                        y3="4.2200"
                        yFract="0.5000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
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                        zFract="0.09495"/>
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                        zFract="0.09495"/>
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                        yFract="0.5000"
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                        id="a19"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
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                        z3="0.0000"
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                        xFract="0.5000"
                        y3="6.3300"
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                        id="a22"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
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                        x3="4.2200"
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                        xFract="0.7500"
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                        zFract="0.0000"/>
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                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
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                        id="a26"
                        x3="2.1100"
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                        y3="0.0000"
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                        id="a27"
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                        y3="6.3300"
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                        zFract="0.28485998"/>
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                        id="a28"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a29"
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                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
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                        zFract="0.37981999"/>
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                        y3="6.3300"
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                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <scalar units="unit:dalton">2759.510000000007</scalar>
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                  <scalar dataType="xsd:string">0</scalar>
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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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                           id="a1"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
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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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                           yFract="0.5000"
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                           z3="0.0000"
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                           xFract="0.0000"
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                           xFract="0.0000"
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                           z3="0.0000"
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                           xFract="0.49991351"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.75107227"
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                           yFract="0.25001422"
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                     <bond atomRefs2="a35 a41" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a75" 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="2.10834"
                           xFract="0.24980332"
                           y3="6.34201"
                           yFract="0.75142299"
                           z3="6.34034"
                           zFract="0.28534383"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.11745"
                           xFract="0.2508827"
                           y3="0.01026"
                           yFract="0.00121564"
                           z3="8.43808"
                           zFract="0.37975158"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22655"
                           xFract="0.50077607"
                           y3="4.21477"
                           yFract="0.49938033"
                           z3="6.36659"
                           zFract="0.2865252"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.22686"
                           xFract="0.5008128"
                           y3="6.3350"
                           yFract="0.75059242"
                           z3="8.4196"
                           zFract="0.37891989"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.00934"
                           xFract="-0.00110664"
                           y3="-0.0005"
                           yFract="-0.00005924"
                           z3="6.34805"
                           zFract="0.28569082"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.00032"
                           xFract="-0.00003791"
                           y3="4.22735"
                           yFract="0.50087085"
                           z3="6.39596"
                           zFract="0.28784698"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.21342"
                           xFract="0.49922038"
                           y3="0.00681"
                           yFract="0.00080687"
                           z3="6.3642"
                           zFract="0.28641764"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.35236"
                           xFract="0.75264929"
                           y3="-0.01864"
                           yFract="-0.00220853"
                           z3="4.20257"
                           zFract="0.18913456"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.21875"
                           xFract="0.4998519"
                           y3="6.33499"
                           yFract="0.75059123"
                           z3="4.2073"
                           zFract="0.18934743"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.00273"
                           xFract="-0.00032346"
                           y3="6.34561"
                           yFract="0.75184953"
                           z3="4.20843"
                           zFract="0.18939829"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.32662"
                           xFract="0.74959953"
                           y3="0.0068"
                           yFract="0.00080569"
                           z3="8.49692"
                           zFract="0.38239964"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.22002"
                           xFract="0.50000237"
                           y3="2.11021"
                           yFract="0.25002488"
                           z3="8.49886"
                           zFract="0.38248695"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.00019"
                           xFract="-0.00002251"
                           y3="2.10072"
                           yFract="0.24890047"
                           z3="8.51618"
                           zFract="0.38326643"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.10823"
                           xFract="0.24979028"
                           y3="-0.00631"
                           yFract="-0.00074763"
                           z3="4.22215"
                           zFract="0.19001575"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.33124"
                           xFract="0.75014692"
                           y3="6.34112"
                           yFract="0.75131754"
                           z3="6.34516"
                           zFract="0.28556076"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.12239"
                           xFract="0.25146801"
                           y3="4.21359"
                           yFract="0.49924052"
                           z3="8.49633"
                           zFract="0.38237309"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.31438"
                           xFract="0.74814929"
                           y3="4.21522"
                           yFract="0.49943365"
                           z3="8.51706"
                           zFract="0.38330603"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="-0.00172"
                           xFract="-0.00020379"
                           y3="6.33779"
                           yFract="0.75092299"
                           z3="8.46016"
                           zFract="0.38074527"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.20922"
                           xFract="0.49872275"
                           y3="2.10382"
                           yFract="0.24926777"
                           z3="4.23403"
                           zFract="0.19055041"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.11187"
                           xFract="0.25022156"
                           y3="4.22472"
                           yFract="0.50055924"
                           z3="4.22724"
                           zFract="0.19024482"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.32838"
                           xFract="0.74980806"
                           y3="4.23314"
                           yFract="0.50155687"
                           z3="4.23368"
                           zFract="0.19053465"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.11436"
                           xFract="0.25051659"
                           y3="2.10736"
                           yFract="0.2496872"
                           z3="6.36428"
                           zFract="0.28642124"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.32549"
                           xFract="0.74946564"
                           y3="2.10598"
                           yFract="0.2495237"
                           z3="6.37003"
                           zFract="0.28668002"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0096"
                           xFract="0.00113744"
                           y3="2.09321"
                           yFract="0.24801066"
                           z3="4.21896"
                           zFract="0.18987219"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           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="0.00763"
                           xFract="0.00090403"
                           y3="2.1136"
                           yFract="0.25042654"
                           z3="6.26507"
                           zFract="0.28195635"/>
                     <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="2.10588"
                           xFract="0.24951185"
                           y3="-0.03796"
                           yFract="-0.00449763"
                           z3="6.36883"
                           zFract="0.28662601"/>
                     <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="-0.02486"
                           xFract="-0.0029455"
                           y3="0.01433"
                           yFract="0.00169787"
                           z3="4.24664"
                           zFract="0.19111791"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.03692"
                           xFract="0.00437441"
                           y3="0.00644"
                           yFract="0.00076303"
                           z3="8.42293"
                           zFract="0.37906976"/>
                     <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="2.10899"
                           xFract="0.24988033"
                           y3="2.11156"
                           yFract="0.25018483"
                           z3="4.18974"
                           zFract="0.18855716"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.11481"
                           xFract="0.25056991"
                           y3="2.07265"
                           yFract="0.24557464"
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                           zFract="0.38031728"/>
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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="0.49926185"
                           y3="2.10955"
                           yFract="0.24994668"
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                           zFract="0.28242484"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.75040995"
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                           zFract="0.28088434"/>
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                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.2500"
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                     <bond atomRefs2="a34 a66" order="S"/>
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                     <bond atomRefs2="a35 a45" order="S"/>
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                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
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                     <bond atomRefs2="a37 a64" order="S"/>
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                     <bond atomRefs2="a38 a60" order="S"/>
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                     <bond atomRefs2="a40 a75" 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.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="2.10814"
                           xFract="0.24977962"
                           y3="6.34346"
                           yFract="0.75159479"
                           z3="6.34164"
                           zFract="0.28540234"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.11835"
                           xFract="0.25098934"
                           y3="0.0115"
                           yFract="0.00136256"
                           z3="8.4379"
                           zFract="0.37974347"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22734"
                           xFract="0.50086967"
                           y3="4.21414"
                           yFract="0.49930569"
                           z3="6.37106"
                           zFract="0.28672637"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.22769"
                           xFract="0.50091114"
                           y3="6.33561"
                           yFract="0.75066469"
                           z3="8.41718"
                           zFract="0.37881098"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.01047"
                           xFract="-0.00124052"
                           y3="-0.00057"
                           yFract="-0.00006754"
                           z3="6.35028"
                           zFract="0.28579118"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.00036"
                           xFract="-0.00004265"
                           y3="4.22824"
                           yFract="0.5009763"
                           z3="6.40398"
                           zFract="0.28820792"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.21263"
                           xFract="0.49912678"
                           y3="0.00763"
                           yFract="0.00090403"
                           z3="6.36838"
                           zFract="0.28660576"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.35507"
                           xFract="0.75297038"
                           y3="-0.02089"
                           yFract="-0.00247512"
                           z3="4.20049"
                           zFract="0.18904095"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2186"
                           xFract="0.49983412"
                           y3="6.3356"
                           yFract="0.75066351"
                           z3="4.20579"
                           zFract="0.18927948"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.00306"
                           xFract="-0.00036256"
                           y3="6.3475"
                           yFract="0.75207346"
                           z3="4.20705"
                           zFract="0.18933618"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.32621"
                           xFract="0.74955095"
                           y3="0.00762"
                           yFract="0.00090284"
                           z3="8.50385"
                           zFract="0.38271152"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.22003"
                           xFract="0.50000355"
                           y3="2.11024"
                           yFract="0.25002844"
                           z3="8.50602"
                           zFract="0.38280918"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.00021"
                           xFract="-0.00002488"
                           y3="2.0996"
                           yFract="0.24876777"
                           z3="8.52543"
                           zFract="0.38368272"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.10801"
                           xFract="0.24976422"
                           y3="-0.00707"
                           yFract="-0.00083768"
                           z3="4.22244"
                           zFract="0.1900288"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.33139"
                           xFract="0.75016469"
                           y3="6.34246"
                           yFract="0.7514763"
                           z3="6.34704"
                           zFract="0.28564536"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.12389"
                           xFract="0.25164573"
                           y3="4.21281"
                           yFract="0.4991481"
                           z3="8.50319"
                           zFract="0.38268182"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.31249"
                           xFract="0.74792536"
                           y3="4.21464"
                           yFract="0.49936493"
                           z3="8.52643"
                           zFract="0.38372772"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="-0.00193"
                           xFract="-0.00022867"
                           y3="6.33873"
                           yFract="0.75103436"
                           z3="8.46265"
                           zFract="0.38085734"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.20791"
                           xFract="0.49856754"
                           y3="2.10307"
                           yFract="0.24917891"
                           z3="4.23575"
                           zFract="0.19062781"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1121"
                           xFract="0.25024882"
                           y3="4.22529"
                           yFract="0.50062678"
                           z3="4.22814"
                           zFract="0.19028533"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.32819"
                           xFract="0.74978555"
                           y3="4.23473"
                           yFract="0.50174526"
                           z3="4.23536"
                           zFract="0.19061026"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.11489"
                           xFract="0.25057938"
                           y3="2.10705"
                           yFract="0.24965047"
                           z3="6.36847"
                           zFract="0.28660981"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.32494"
                           xFract="0.74940047"
                           y3="2.10549"
                           yFract="0.24946564"
                           z3="6.37492"
                           zFract="0.28690009"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.01077"
                           xFract="0.00127607"
                           y3="2.09118"
                           yFract="0.24777014"
                           z3="4.21885"
                           zFract="0.18986724"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           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="0.00855"
                           xFract="0.00101303"
                           y3="2.11403"
                           yFract="0.25047749"
                           z3="6.25727"
                           zFract="0.28160531"/>
                     <atom elementType="O"
                           id="a43"
                           x3="2.1100"
                           xFract="0.2500"
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                     <bond atomRefs2="a21 a62" order="S"/>
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                     <bond atomRefs2="a22 a60" order="S"/>
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                     <bond atomRefs2="a23 a77" order="S"/>
                     <bond atomRefs2="a23 a50" order="S"/>
                     <bond atomRefs2="a24 a58" order="S"/>
                     <bond atomRefs2="a24 a53" order="S"/>
                     <bond atomRefs2="a24 a55" order="S"/>
                     <bond atomRefs2="a25 a47" order="S"/>
                     <bond atomRefs2="a25 a50" order="S"/>
                     <bond atomRefs2="a25 a67" order="S"/>
                     <bond atomRefs2="a26 a44" order="S"/>
                     <bond atomRefs2="a26 a46" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a27 a80" order="S"/>
                     <bond atomRefs2="a27 a74" order="S"/>
                     <bond atomRefs2="a27 a79" order="S"/>
                     <bond atomRefs2="a28 a70" order="S"/>
                     <bond atomRefs2="a28 a67" order="S"/>
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                     <bond atomRefs2="a29 a60" order="S"/>
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                     <bond atomRefs2="a30 a78" order="S"/>
                     <bond atomRefs2="a30 a73" order="S"/>
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                     <bond atomRefs2="a30 a79" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a31 a67" order="S"/>
                     <bond atomRefs2="a31 a70" order="S"/>
                     <bond atomRefs2="a32 a59" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a56" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a33 a58" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a34 a66" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a41" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a75" 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="2.11575"
                           xFract="0.25068128"
                           y3="6.30995"
                           yFract="0.74762441"
                           z3="6.33625"
                           zFract="0.28515977"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.13288"
                           xFract="0.2527109"
                           y3="0.00729"
                           yFract="0.00086374"
                           z3="8.42925"
                           zFract="0.37935419"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.23221"
                           xFract="0.50144668"
                           y3="4.21646"
                           yFract="0.49958057"
                           z3="6.35895"
                           zFract="0.28618137"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.22186"
                           xFract="0.50022038"
                           y3="6.34793"
                           yFract="0.75212441"
                           z3="8.39703"
                           zFract="0.37790414"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.03528"
                           xFract="-0.00418009"
                           y3="0.01764"
                           yFract="0.00209005"
                           z3="6.36163"
                           zFract="0.28630198"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.00178"
                           xFract="-0.0002109"
                           y3="4.2056"
                           yFract="0.49829384"
                           z3="6.36295"
                           zFract="0.28636139"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.24064"
                           xFract="0.5024455"
                           y3="0.0149"
                           yFract="0.0017654"
                           z3="6.35932"
                           zFract="0.28619802"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33118"
                           xFract="0.75013981"
                           y3="-0.01026"
                           yFract="-0.00121564"
                           z3="4.18294"
                           zFract="0.18825113"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.22286"
                           xFract="0.50033886"
                           y3="6.33882"
                           yFract="0.75104502"
                           z3="4.21214"
                           zFract="0.18956526"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.00094"
                           xFract="0.00011137"
                           y3="6.33895"
                           yFract="0.75106043"
                           z3="4.2239"
                           zFract="0.19009451"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.31291"
                           xFract="0.74797512"
                           y3="0.01615"
                           yFract="0.00191351"
                           z3="8.55929"
                           zFract="0.38520657"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.21594"
                           xFract="0.49951896"
                           y3="2.10446"
                           yFract="0.2493436"
                           z3="8.57809"
                           zFract="0.38605266"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0023"
                           xFract="0.00027251"
                           y3="2.10018"
                           yFract="0.24883649"
                           z3="8.5965"
                           zFract="0.38688119"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.12438"
                           xFract="0.25170379"
                           y3="-0.02535"
                           yFract="-0.00300355"
                           z3="4.24372"
                           zFract="0.1909865"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.32283"
                           xFract="0.74915047"
                           y3="6.34031"
                           yFract="0.75122156"
                           z3="6.33727"
                           zFract="0.28520567"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.12941"
                           xFract="0.25229976"
                           y3="4.20981"
                           yFract="0.49879265"
                           z3="8.55966"
                           zFract="0.38522322"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.30587"
                           xFract="0.747141"
                           y3="4.21216"
                           yFract="0.49907109"
                           z3="8.5972"
                           zFract="0.38691269"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="-0.00068"
                           xFract="-0.00008057"
                           y3="6.33872"
                           yFract="0.75103318"
                           z3="8.46836"
                           zFract="0.38111431"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.22361"
                           xFract="0.50042773"
                           y3="2.09241"
                           yFract="0.24791588"
                           z3="4.22509"
                           zFract="0.19014806"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.10228"
                           xFract="0.24908531"
                           y3="4.22781"
                           yFract="0.50092536"
                           z3="4.23571"
                           zFract="0.19062601"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.34025"
                           xFract="0.75121445"
                           y3="4.22945"
                           yFract="0.50111967"
                           z3="4.23565"
                           zFract="0.19062331"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.09221"
                           xFract="0.24789218"
                           y3="2.14066"
                           yFract="0.2536327"
                           z3="6.3998"
                           zFract="0.2880198"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.34588"
                           xFract="0.75188152"
                           y3="2.11173"
                           yFract="0.25020498"
                           z3="6.39151"
                           zFract="0.28764671"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="-0.00398"
                           xFract="-0.00047156"
                           y3="2.12119"
                           yFract="0.25132583"
                           z3="4.21866"
                           zFract="0.18985869"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           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="0.02457"
                           xFract="0.00291114"
                           y3="2.12843"
                           yFract="0.25218365"
                           z3="6.25245"
                           zFract="0.28138839"/>
                     <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="2.08638"
                           xFract="0.24720142"
                           y3="-0.07155"
                           yFract="-0.00847749"
                           z3="6.41452"
                           zFract="0.28868227"/>
                     <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="0.01211"
                           xFract="0.00143483"
                           y3="-0.05869"
                           yFract="-0.00695379"
                           z3="4.28435"
                           zFract="0.19281503"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.06101"
                           xFract="0.00722867"
                           y3="0.00903"
                           yFract="0.00106991"
                           z3="8.41099"
                           zFract="0.3785324"/>
                     <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="2.12321"
                           xFract="0.25156517"
                           y3="2.05694"
                           yFract="0.24371327"
                           z3="4.15869"
                           zFract="0.18715977"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.12177"
                           xFract="0.25139455"
                           y3="2.04921"
                           yFract="0.24279739"
                           z3="8.48914"
                           zFract="0.3820495"/>
                     <atom elementType="O"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a52"
                           x3="4.19255"
                           xFract="0.49674763"
                           y3="2.11668"
                           yFract="0.25079147"
                           z3="6.26231"
                           zFract="0.28183213"/>
                     <atom elementType="O"
                           id="a53"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="6.34335"
                           xFract="0.75158175"
                           y3="-0.04861"
                           yFract="-0.00575948"
                           z3="6.23026"
                           zFract="0.28038974"/>
                     <atom elementType="O"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="4.21552"
                           xFract="0.49946919"
                           y3="-0.05718"
                           yFract="-0.00677488"
                           z3="4.24186"
                           zFract="0.19090279"/>
                     <atom elementType="O"
                           id="a57"
                           x3="4.15744"
                           xFract="0.49258768"
                           y3="-0.0478"
                           yFract="-0.00566351"
                           z3="8.43115"
                           zFract="0.37943969"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="6.31514"
                           xFract="0.74823934"
                           y3="2.06403"
                           yFract="0.24455332"
                           z3="4.19056"
                           zFract="0.18859406"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.31622"
                           xFract="0.7483673"
                           y3="2.13306"
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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 a79" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a75" 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="2.10723"
                           xFract="0.2496718"
                           y3="6.32886"
                           yFract="0.74986493"
                           z3="6.34399"
                           zFract="0.2855081"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.13208"
                           xFract="0.25261611"
                           y3="-0.00382"
                           yFract="-0.00045261"
                           z3="8.43893"
                           zFract="0.37978983"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2364"
                           xFract="0.50194313"
                           y3="4.21307"
                           yFract="0.49917891"
                           z3="6.35047"
                           zFract="0.28579973"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.22123"
                           xFract="0.50014573"
                           y3="6.3455"
                           yFract="0.75183649"
                           z3="8.40799"
                           zFract="0.37839739"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.01959"
                           xFract="-0.00232109"
                           y3="0.00724"
                           yFract="0.00085782"
                           z3="6.36125"
                           zFract="0.28628488"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.00519"
                           xFract="-0.00061493"
                           y3="4.22116"
                           yFract="0.50013744"
                           z3="6.36311"
                           zFract="0.28636859"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.23694"
                           xFract="0.50200711"
                           y3="0.02479"
                           yFract="0.0029372"
                           z3="6.36387"
                           zFract="0.28640279"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33053"
                           xFract="0.7500628"
                           y3="-0.01857"
                           yFract="-0.00220024"
                           z3="4.18315"
                           zFract="0.18826058"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.22674"
                           xFract="0.50079858"
                           y3="6.32745"
                           yFract="0.74969787"
                           z3="4.21361"
                           zFract="0.18963141"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.00877"
                           xFract="-0.0010391"
                           y3="6.34195"
                           yFract="0.75141588"
                           z3="4.23383"
                           zFract="0.1905414"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.30603"
                           xFract="0.74715995"
                           y3="0.01991"
                           yFract="0.002359"
                           z3="8.58466"
                           zFract="0.38634833"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.21255"
                           xFract="0.4991173"
                           y3="2.10198"
                           yFract="0.24904976"
                           z3="8.60453"
                           zFract="0.38724257"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.00445"
                           xFract="0.00052725"
                           y3="2.10209"
                           yFract="0.2490628"
                           z3="8.63226"
                           zFract="0.38849055"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.12495"
                           xFract="0.25177133"
                           y3="-0.02058"
                           yFract="-0.00243839"
                           z3="4.26014"
                           zFract="0.19172547"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.32667"
                           xFract="0.74960545"
                           y3="6.33218"
                           yFract="0.75025829"
                           z3="6.34047"
                           zFract="0.28534968"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.13153"
                           xFract="0.25255095"
                           y3="4.21095"
                           yFract="0.49892773"
                           z3="8.58145"
                           zFract="0.38620387"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.30695"
                           xFract="0.74726896"
                           y3="4.21567"
                           yFract="0.49948697"
                           z3="8.61511"
                           zFract="0.38771872"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="-0.00289"
                           xFract="-0.00034242"
                           y3="6.33194"
                           yFract="0.75022986"
                           z3="8.45116"
                           zFract="0.38034023"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.21676"
                           xFract="0.49961611"
                           y3="2.09902"
                           yFract="0.24869905"
                           z3="4.22286"
                           zFract="0.1900477"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.11607"
                           xFract="0.25071919"
                           y3="4.22548"
                           yFract="0.50064929"
                           z3="4.22799"
                           zFract="0.19027858"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.32569"
                           xFract="0.74948934"
                           y3="4.23629"
                           yFract="0.50193009"
                           z3="4.23121"
                           zFract="0.19042349"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.09808"
                           xFract="0.24858768"
                           y3="2.14876"
                           yFract="0.25459242"
                           z3="6.42125"
                           zFract="0.28898515"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.34385"
                           xFract="0.751641"
                           y3="2.1221"
                           yFract="0.25143365"
                           z3="6.42007"
                           zFract="0.28893204"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.00355"
                           xFract="0.00042062"
                           y3="2.11435"
                           yFract="0.2505154"
                           z3="4.21139"
                           zFract="0.1895315"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           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="0.01512"
                           xFract="0.00179147"
                           y3="2.13472"
                           yFract="0.25292891"
                           z3="6.24826"
                           zFract="0.28119982"/>
                     <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="2.08621"
                           xFract="0.24718128"
                           y3="-0.07873"
                           yFract="-0.0093282"
                           z3="6.4235"
                           zFract="0.28908641"/>
                     <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="0.0313"
                           xFract="0.00370853"
                           y3="-0.08702"
                           yFract="-0.01031043"
                           z3="4.29448"
                           zFract="0.19327093"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.05563"
                           xFract="0.00659123"
                           y3="0.00678"
                           yFract="0.00080332"
                           z3="8.42286"
                           zFract="0.37906661"/>
                     <atom elementType="O"
                           id="a48"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a49"
                           x3="2.10897"
                           xFract="0.24987796"
                           y3="2.03041"
                           yFract="0.24056991"
                           z3="4.16382"
                           zFract="0.18739064"/>
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                           xFract="0.25222867"
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                           yFract="0.24294668"
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                           zFract="0.38331098"/>
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                           xFract="0.5000"
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                           xFract="0.7500"
                           y3="0.0000"
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                           zFract="0.09495005"/>
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                     <bond atomRefs2="a34 a64" order="S"/>
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                     <bond atomRefs2="a35 a45" order="S"/>
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                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
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                     <bond atomRefs2="a38 a60" order="S"/>
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                     <bond atomRefs2="a40 a75" 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.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="2.12718"
                           xFract="0.25203555"
                           y3="6.32493"
                           yFract="0.74939929"
                           z3="6.34839"
                           zFract="0.28570612"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.12872"
                           xFract="0.25221801"
                           y3="-0.0063"
                           yFract="-0.00074645"
                           z3="8.45813"
                           zFract="0.38065392"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.23006"
                           xFract="0.50119194"
                           y3="4.21647"
                           yFract="0.49958175"
                           z3="6.36296"
                           zFract="0.28636184"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2212"
                           xFract="0.50014218"
                           y3="6.34001"
                           yFract="0.75118602"
                           z3="8.40975"
                           zFract="0.3784766"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.01349"
                           xFract="-0.00159834"
                           y3="0.00525"
                           yFract="0.00062204"
                           z3="6.36765"
                           zFract="0.28657291"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.00028"
                           xFract="0.00003318"
                           y3="4.22731"
                           yFract="0.50086611"
                           z3="6.37228"
                           zFract="0.28678128"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.22965"
                           xFract="0.50114336"
                           y3="0.02548"
                           yFract="0.00301896"
                           z3="6.37225"
                           zFract="0.28677993"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33391"
                           xFract="0.75046327"
                           y3="-0.01942"
                           yFract="-0.00230095"
                           z3="4.19851"
                           zFract="0.18895185"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.22087"
                           xFract="0.50010308"
                           y3="6.33102"
                           yFract="0.75012085"
                           z3="4.21589"
                           zFract="0.18973402"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.01358"
                           xFract="-0.001609"
                           y3="6.3395"
                           yFract="0.75112559"
                           z3="4.2338"
                           zFract="0.19054005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.30573"
                           xFract="0.74712441"
                           y3="0.02022"
                           yFract="0.00239573"
                           z3="8.59157"
                           zFract="0.38665932"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.21073"
                           xFract="0.49890166"
                           y3="2.10218"
                           yFract="0.24907346"
                           z3="8.61246"
                           zFract="0.38759946"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.00677"
                           xFract="0.00080213"
                           y3="2.10121"
                           yFract="0.24895853"
                           z3="8.64177"
                           zFract="0.38891854"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.12567"
                           xFract="0.25185664"
                           y3="-0.02014"
                           yFract="-0.00238626"
                           z3="4.25937"
                           zFract="0.19169082"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.32577"
                           xFract="0.74949882"
                           y3="6.33586"
                           yFract="0.75069431"
                           z3="6.35119"
                           zFract="0.28583213"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.13194"
                           xFract="0.25259953"
                           y3="4.21225"
                           yFract="0.49908175"
                           z3="8.58516"
                           zFract="0.38637084"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.30661"
                           xFract="0.74722867"
                           y3="4.21782"
                           yFract="0.49974171"
                           z3="8.61391"
                           zFract="0.38766472"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="-0.0081"
                           xFract="-0.00095972"
                           y3="6.3295"
                           yFract="0.74994076"
                           z3="8.44586"
                           zFract="0.38010171"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.21366"
                           xFract="0.49924882"
                           y3="2.09864"
                           yFract="0.24865403"
                           z3="4.22798"
                           zFract="0.19027813"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.11665"
                           xFract="0.25078791"
                           y3="4.22626"
                           yFract="0.50074171"
                           z3="4.23009"
                           zFract="0.19037309"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.32475"
                           xFract="0.74937796"
                           y3="4.23471"
                           yFract="0.50174289"
                           z3="4.23494"
                           zFract="0.19059136"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.09848"
                           xFract="0.24863507"
                           y3="2.15046"
                           yFract="0.25479384"
                           z3="6.43822"
                           zFract="0.28974887"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.34277"
                           xFract="0.75151303"
                           y3="2.12359"
                           yFract="0.25161019"
                           z3="6.43787"
                           zFract="0.28973312"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.00821"
                           xFract="0.00097275"
                           y3="2.10727"
                           yFract="0.24967654"
                           z3="4.21586"
                           zFract="0.18973267"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           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="0.00822"
                           xFract="0.00097393"
                           y3="2.13531"
                           yFract="0.25299882"
                           z3="6.24752"
                           zFract="0.28116652"/>
                     <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="2.09073"
                           xFract="0.24771682"
                           y3="-0.06998"
                           yFract="-0.00829147"
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                     <bond atomRefs2="a15 a41" order="S"/>
                     <bond atomRefs2="a16 a59" order="S"/>
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                     <bond atomRefs2="a16 a54" order="S"/>
                     <bond atomRefs2="a16 a56" order="S"/>
                     <bond atomRefs2="a17 a61" order="S"/>
                     <bond atomRefs2="a17 a65" order="S"/>
                     <bond atomRefs2="a17 a68" order="S"/>
                     <bond atomRefs2="a18 a72" order="S"/>
                     <bond atomRefs2="a18 a79" order="S"/>
                     <bond atomRefs2="a18 a71" order="S"/>
                     <bond atomRefs2="a18 a76" order="S"/>
                     <bond atomRefs2="a18 a69" order="S"/>
                     <bond atomRefs2="a19 a48" order="S"/>
                     <bond atomRefs2="a19 a43" order="S"/>
                     <bond atomRefs2="a19 a45" order="S"/>
                     <bond atomRefs2="a19 a55" order="S"/>
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                     <bond atomRefs2="a20 a78" order="S"/>
                     <bond atomRefs2="a20 a75" order="S"/>
                     <bond atomRefs2="a20 a68" order="S"/>
                     <bond atomRefs2="a21 a62" order="S"/>
                     <bond atomRefs2="a21 a66" order="S"/>
                     <bond atomRefs2="a21 a61" order="S"/>
                     <bond atomRefs2="a22 a60" order="S"/>
                     <bond atomRefs2="a22 a57" order="S"/>
                     <bond atomRefs2="a23 a60" order="S"/>
                     <bond atomRefs2="a23 a57" order="S"/>
                     <bond atomRefs2="a23 a77" order="S"/>
                     <bond atomRefs2="a23 a50" order="S"/>
                     <bond atomRefs2="a24 a58" order="S"/>
                     <bond atomRefs2="a24 a53" order="S"/>
                     <bond atomRefs2="a24 a55" order="S"/>
                     <bond atomRefs2="a25 a47" order="S"/>
                     <bond atomRefs2="a25 a50" order="S"/>
                     <bond atomRefs2="a25 a67" order="S"/>
                     <bond atomRefs2="a26 a44" order="S"/>
                     <bond atomRefs2="a26 a46" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a27 a80" order="S"/>
                     <bond atomRefs2="a27 a74" order="S"/>
                     <bond atomRefs2="a27 a79" order="S"/>
                     <bond atomRefs2="a28 a70" order="S"/>
                     <bond atomRefs2="a28 a67" order="S"/>
                     <bond atomRefs2="a28 a50" order="S"/>
                     <bond atomRefs2="a28 a77" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a80" order="S"/>
                     <bond atomRefs2="a29 a77" order="S"/>
                     <bond atomRefs2="a30 a71" order="S"/>
                     <bond atomRefs2="a30 a78" order="S"/>
                     <bond atomRefs2="a30 a73" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a31 a67" order="S"/>
                     <bond atomRefs2="a31 a70" order="S"/>
                     <bond atomRefs2="a32 a59" order="S"/>
                     <bond atomRefs2="a32 a56" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a33 a58" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a66" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a41" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a75" 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="2.12478"
                           xFract="0.25175118"
                           y3="6.32235"
                           yFract="0.7490936"
                           z3="6.35637"
                           zFract="0.28606526"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.12486"
                           xFract="0.25176066"
                           y3="-0.00995"
                           yFract="-0.00117891"
                           z3="8.48372"
                           zFract="0.38180558"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22497"
                           xFract="0.50058886"
                           y3="4.21741"
                           yFract="0.49969313"
                           z3="6.37834"
                           zFract="0.28705401"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.22116"
                           xFract="0.50013744"
                           y3="6.33537"
                           yFract="0.75063626"
                           z3="8.41382"
                           zFract="0.37865977"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.00731"
                           xFract="-0.00086611"
                           y3="0.00419"
                           yFract="0.00049645"
                           z3="6.37823"
                           zFract="0.28704905"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.00601"
                           xFract="0.00071209"
                           y3="4.23153"
                           yFract="0.50136611"
                           z3="6.38238"
                           zFract="0.28723582"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.22086"
                           xFract="0.5001019"
                           y3="0.02815"
                           yFract="0.00333531"
                           z3="6.38462"
                           zFract="0.28733663"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33855"
                           xFract="0.75101303"
                           y3="-0.01758"
                           yFract="-0.00208294"
                           z3="4.21733"
                           zFract="0.18979883"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2151"
                           xFract="0.49941943"
                           y3="6.33554"
                           yFract="0.7506564"
                           z3="4.21621"
                           zFract="0.18974842"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.01881"
                           xFract="-0.00222867"
                           y3="6.33569"
                           yFract="0.75067417"
                           z3="4.23448"
                           zFract="0.19057066"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.30618"
                           xFract="0.74717773"
                           y3="0.02046"
                           yFract="0.00242417"
                           z3="8.60084"
                           zFract="0.38707651"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.20908"
                           xFract="0.49870616"
                           y3="2.10194"
                           yFract="0.24904502"
                           z3="8.62331"
                           zFract="0.38808776"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.00946"
                           xFract="0.00112085"
                           y3="2.09976"
                           yFract="0.24878673"
                           z3="8.65302"
                           zFract="0.38942484"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.12574"
                           xFract="0.25186493"
                           y3="-0.02063"
                           yFract="-0.00244431"
                           z3="4.25791"
                           zFract="0.19162511"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.32417"
                           xFract="0.74930924"
                           y3="6.3401"
                           yFract="0.75119668"
                           z3="6.36181"
                           zFract="0.28631008"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.13041"
                           xFract="0.25241825"
                           y3="4.21466"
                           yFract="0.4993673"
                           z3="8.59164"
                           zFract="0.38666247"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.30621"
                           xFract="0.74718128"
                           y3="4.21959"
                           yFract="0.49995142"
                           z3="8.61163"
                           zFract="0.38756211"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="-0.01466"
                           xFract="-0.00173697"
                           y3="6.32739"
                           yFract="0.74969076"
                           z3="8.44365"
                           zFract="0.38000225"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.21143"
                           xFract="0.4989846"
                           y3="2.09787"
                           yFract="0.2485628"
                           z3="4.23646"
                           zFract="0.19065977"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1145"
                           xFract="0.25053318"
                           y3="4.22562"
                           yFract="0.50066588"
                           z3="4.23176"
                           zFract="0.19044824"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.32591"
                           xFract="0.7495154"
                           y3="4.22892"
                           yFract="0.50105687"
                           z3="4.24186"
                           zFract="0.19090279"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.09693"
                           xFract="0.24845142"
                           y3="2.15021"
                           yFract="0.25476422"
                           z3="6.46183"
                           zFract="0.29081143"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.34242"
                           xFract="0.75147156"
                           y3="2.12523"
                           yFract="0.2518045"
                           z3="6.45994"
                           zFract="0.29072637"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.01133"
                           xFract="0.00134242"
                           y3="2.09957"
                           yFract="0.24876422"
                           z3="4.2233"
                           zFract="0.19006751"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           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="0.0010"
                           xFract="0.00011848"
                           y3="2.1358"
                           yFract="0.25305687"
                           z3="6.25381"
                           zFract="0.28144959"/>
                     <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="2.09754"
                           xFract="0.2485237"
                           y3="-0.05858"
                           yFract="-0.00694076"
                           z3="6.43672"
                           zFract="0.28968137"/>
                     <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="0.02394"
                           xFract="0.00283649"
                           y3="-0.09685"
                           yFract="-0.01147512"
                           z3="4.29741"
                           zFract="0.19340279"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.03438"
                           xFract="0.00407346"
                           y3="0.00521"
                           yFract="0.0006173"
                           z3="8.44951"
                           zFract="0.38026598"/>
                     <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="2.08687"
                           xFract="0.24725948"
                           y3="2.03295"
                           yFract="0.24087085"
                           z3="4.18921"
                           zFract="0.1885333"/>
                     <atom elementType="O"
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                           x3="2.13639"
                           xFract="0.25312678"
                           y3="2.05859"
                           yFract="0.24390877"
                           z3="8.55147"
                           zFract="0.38485464"/>
                     <atom elementType="O"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.49894668"
                           y3="2.12042"
                           yFract="0.2512346"
                           z3="6.28208"
                           zFract="0.28272187"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74958886"
                           y3="-0.07988"
                           yFract="-0.00946445"
                           z3="6.26419"
                           zFract="0.28191674"/>
                     <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="0.49932583"
                           y3="-0.02931"
                           yFract="-0.00347275"
                           z3="4.24826"
                           zFract="0.19119082"/>
                     <atom elementType="O"
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                           x3="4.18667"
                           xFract="0.49605095"
                           y3="-0.04367"
                           yFract="-0.00517417"
                           z3="8.4572"
                           zFract="0.38061206"/>
                     <atom elementType="O"
                           id="a58"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a59"
                           x3="6.35216"
                           xFract="0.75262559"
                           y3="2.07497"
                           yFract="0.24584953"
                           z3="4.23785"
                           zFract="0.19072232"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.30097"
                           xFract="0.74656043"
                           y3="2.12669"
                           yFract="0.25197749"
                           z3="8.54765"
                           zFract="0.38468272"/>
                     <atom elementType="O"
                           id="a61"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a62"
                           x3="0.22736"
                           xFract="0.02693839"
                           y3="6.30242"
                           yFract="0.74673223"
                           z3="6.37359"
                           zFract="0.28684023"/>
                     <atom elementType="O"
                           id="a63"
                           x3="2.1100"
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                     <bond atomRefs2="a34 a69" order="S"/>
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                     <bond atomRefs2="a36 a76" order="S"/>
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                     <bond atomRefs2="a37 a50" order="S"/>
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.13">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           yFract="0.74906043"
                           z3="6.35975"
                           zFract="0.28621737"/>
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                           y3="0.0000"
                           yFract="0.0000"
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                           y3="-0.01135"
                           yFract="-0.00134479"
                           z3="8.49289"
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                           yFract="0.49962796"
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                           zFract="0.0000"/>
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                           y3="6.33436"
                           yFract="0.75051659"
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                           z3="0.0000"
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                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
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                           xFract="0.49975592"
                           y3="0.02954"
                           yFract="0.0035"
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                           xFract="0.0000"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.34024"
                           xFract="0.75121327"
                           y3="-0.0162"
                           yFract="-0.00191943"
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                     <atom elementType="Mg"
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                           xFract="0.0000"
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                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.4992346"
                           y3="6.3371"
                           yFract="0.75084123"
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                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.00243009"
                           z3="8.60418"
                           zFract="0.38722682"/>
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                           xFract="0.49865877"
                           y3="2.10173"
                           yFract="0.24902014"
                           z3="8.62727"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="2.09918"
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                           xFract="0.74922986"
                           y3="6.34145"
                           yFract="0.75135664"
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                           xFract="0.25229384"
                           y3="4.21569"
                           yFract="0.49948934"
                           z3="8.59434"
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                           xFract="0.74716469"
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                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a75" 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="2.12241"
                           xFract="0.25147038"
                           y3="6.32457"
                           yFract="0.74935664"
                           z3="6.36587"
                           zFract="0.2864928"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.12429"
                           xFract="0.25169313"
                           y3="-0.01366"
                           yFract="-0.00161848"
                           z3="8.50322"
                           zFract="0.38268317"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22568"
                           xFract="0.50067299"
                           y3="4.21526"
                           yFract="0.49943839"
                           z3="6.38619"
                           zFract="0.28740729"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2210"
                           xFract="0.50011848"
                           y3="6.33624"
                           yFract="0.75073934"
                           z3="8.4200"
                           zFract="0.37893789"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.00626"
                           xFract="-0.00074171"
                           y3="0.00626"
                           yFract="0.00074171"
                           z3="6.38973"
                           zFract="0.28756661"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.00661"
                           xFract="0.00078318"
                           y3="4.22812"
                           yFract="0.50096209"
                           z3="6.38691"
                           zFract="0.28743969"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2167"
                           xFract="0.499609"
                           y3="0.03076"
                           yFract="0.00364455"
                           z3="6.39599"
                           zFract="0.28784833"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.34134"
                           xFract="0.7513436"
                           y3="-0.01319"
                           yFract="-0.0015628"
                           z3="4.22676"
                           zFract="0.19022322"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.21458"
                           xFract="0.49935782"
                           y3="6.33679"
                           yFract="0.7508045"
                           z3="4.2161"
                           zFract="0.18974347"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.02233"
                           xFract="-0.00264573"
                           y3="6.33304"
                           yFract="0.75036019"
                           z3="4.23603"
                           zFract="0.19064041"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.30741"
                           xFract="0.74732346"
                           y3="0.02068"
                           yFract="0.00245024"
                           z3="8.61011"
                           zFract="0.3874937"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.20903"
                           xFract="0.49870024"
                           y3="2.10097"
                           yFract="0.24893009"
                           z3="8.63499"
                           zFract="0.38861341"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.01039"
                           xFract="0.00123104"
                           y3="2.09878"
                           yFract="0.24867062"
                           z3="8.66223"
                           zFract="0.38983933"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.12469"
                           xFract="0.25174052"
                           y3="-0.0219"
                           yFract="-0.00259479"
                           z3="4.25857"
                           zFract="0.19165482"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.32106"
                           xFract="0.74894076"
                           y3="6.34129"
                           yFract="0.75133768"
                           z3="6.36219"
                           zFract="0.28632718"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.12617"
                           xFract="0.25191588"
                           y3="4.21741"
                           yFract="0.49969313"
                           z3="8.6014"
                           zFract="0.38710171"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3059"
                           xFract="0.74714455"
                           y3="4.21891"
                           yFract="0.49987085"
                           z3="8.6116"
                           zFract="0.38756076"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="-0.01948"
                           xFract="-0.00230806"
                           y3="6.32708"
                           yFract="0.74965403"
                           z3="8.45272"
                           zFract="0.38041044"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.21177"
                           xFract="0.49902488"
                           y3="2.09779"
                           yFract="0.24855332"
                           z3="4.24535"
                           zFract="0.19105986"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.11066"
                           xFract="0.2500782"
                           y3="4.22186"
                           yFract="0.50022038"
                           z3="4.23181"
                           zFract="0.1904505"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.32843"
                           xFract="0.74981398"
                           y3="4.21994"
                           yFract="0.49999289"
                           z3="4.2500"
                           zFract="0.19126913"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.09327"
                           xFract="0.24801777"
                           y3="2.14618"
                           yFract="0.25428673"
                           z3="6.48157"
                           zFract="0.29169982"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.34409"
                           xFract="0.75166943"
                           y3="2.12617"
                           yFract="0.25191588"
                           z3="6.47579"
                           zFract="0.29143969"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.00958"
                           xFract="0.00113507"
                           y3="2.09629"
                           yFract="0.24837559"
                           z3="4.23176"
                           zFract="0.19044824"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="-0.00235"
                           xFract="-0.00027844"
                           y3="2.13578"
                           yFract="0.2530545"
                           z3="6.27078"
                           zFract="0.28221332"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.10042"
                           xFract="0.24886493"
                           y3="-0.05127"
                           yFract="-0.00607464"
                           z3="6.45249"
                           zFract="0.29039109"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00213152"
                           y3="-0.10264"
                           yFract="-0.01216114"
                           z3="4.30199"
                           zFract="0.19360891"/>
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                           xFract="0.002859"
                           y3="0.00883"
                           yFract="0.00104621"
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                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a66" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
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                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
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                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
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                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
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                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a75" 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="2.13102"
                           xFract="0.25249052"
                           y3="6.32845"
                           yFract="0.74981635"
                           z3="6.37534"
                           zFract="0.28691899"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.12532"
                           xFract="0.25181517"
                           y3="-0.01723"
                           yFract="-0.00204147"
                           z3="8.51919"
                           zFract="0.38340189"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22834"
                           xFract="0.50098815"
                           y3="4.21279"
                           yFract="0.49914573"
                           z3="6.39027"
                           zFract="0.28759091"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.22077"
                           xFract="0.50009123"
                           y3="6.33914"
                           yFract="0.75108294"
                           z3="8.42664"
                           zFract="0.37923672"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.00733"
                           xFract="-0.00086848"
                           y3="0.00944"
                           yFract="0.00111848"
                           z3="6.40085"
                           zFract="0.28806706"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.00496"
                           xFract="0.00058768"
                           y3="4.2220"
                           yFract="0.50023697"
                           z3="6.38913"
                           zFract="0.2875396"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.21479"
                           xFract="0.4993827"
                           y3="0.03266"
                           yFract="0.00386967"
                           z3="6.40627"
                           zFract="0.28831098"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.34304"
                           xFract="0.75154502"
                           y3="-0.00854"
                           yFract="-0.00101185"
                           z3="4.23153"
                           zFract="0.19043789"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2162"
                           xFract="0.49954976"
                           y3="6.33631"
                           yFract="0.75074763"
                           z3="4.21677"
                           zFract="0.18977363"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.02533"
                           xFract="-0.00300118"
                           y3="6.33126"
                           yFract="0.75014929"
                           z3="4.23777"
                           zFract="0.19071872"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.30875"
                           xFract="0.74748223"
                           y3="0.02094"
                           yFract="0.00248104"
                           z3="8.61926"
                           zFract="0.38790549"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.20956"
                           xFract="0.49876303"
                           y3="2.09979"
                           yFract="0.24879028"
                           z3="8.64693"
                           zFract="0.38915077"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.01051"
                           xFract="0.00124526"
                           y3="2.09816"
                           yFract="0.24859716"
                           z3="8.67079"
                           zFract="0.39022457"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.12336"
                           xFract="0.25158294"
                           y3="-0.02318"
                           yFract="-0.00274645"
                           z3="4.26057"
                           zFract="0.19174482"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3173"
                           xFract="0.74849526"
                           y3="6.34104"
                           yFract="0.75130806"
                           z3="6.35828"
                           zFract="0.28615122"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.12123"
                           xFract="0.25133057"
                           y3="4.22008"
                           yFract="0.50000948"
                           z3="8.61231"
                           zFract="0.38759271"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.30564"
                           xFract="0.74711374"
                           y3="4.2173"
                           yFract="0.49968009"
                           z3="8.61309"
                           zFract="0.38762781"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="-0.02343"
                           xFract="-0.00277607"
                           y3="6.32734"
                           yFract="0.74968483"
                           z3="8.46612"
                           zFract="0.3810135"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.21282"
                           xFract="0.49914929"
                           y3="2.09819"
                           yFract="0.24860071"
                           z3="4.25378"
                           zFract="0.19143924"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.10702"
                           xFract="0.24964692"
                           y3="4.21701"
                           yFract="0.49964573"
                           z3="4.23137"
                           zFract="0.19043069"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.33077"
                           xFract="0.75009123"
                           y3="4.21066"
                           yFract="0.49889336"
                           z3="4.25799"
                           zFract="0.19162871"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.08926"
                           xFract="0.24754265"
                           y3="2.14104"
                           yFract="0.25367773"
                           z3="6.49861"
                           zFract="0.2924667"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.34647"
                           xFract="0.75195142"
                           y3="2.12684"
                           yFract="0.25199526"
                           z3="6.48867"
                           zFract="0.29201935"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.00633"
                           xFract="0.00075"
                           y3="2.09484"
                           yFract="0.24820379"
                           z3="4.24014"
                           zFract="0.19082538"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           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="-0.00429"
                           xFract="-0.00050829"
                           y3="2.13558"
                           yFract="0.25303081"
                           z3="6.29078"
                           zFract="0.28311341"/>
                     <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="2.10081"
                           xFract="0.24891114"
                           y3="-0.0462"
                           yFract="-0.00547393"
                           z3="6.47011"
                           zFract="0.29118407"/>
                     <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="0.01267"
                           xFract="0.00150118"
                           y3="-0.10808"
                           yFract="-0.01280569"
                           z3="4.30759"
                           zFract="0.19386094"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.01556"
                           xFract="0.0018436"
                           y3="0.01341"
                           yFract="0.00158886"
                           z3="8.47697"
                           zFract="0.3815018"/>
                     <atom elementType="O"
                           id="a48"
                           x3="2.1100"
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                     <bond atomRefs2="a20 a68" order="S"/>
                     <bond atomRefs2="a21 a62" order="S"/>
                     <bond atomRefs2="a21 a66" order="S"/>
                     <bond atomRefs2="a21 a61" order="S"/>
                     <bond atomRefs2="a22 a60" order="S"/>
                     <bond atomRefs2="a22 a57" order="S"/>
                     <bond atomRefs2="a23 a60" order="S"/>
                     <bond atomRefs2="a23 a57" order="S"/>
                     <bond atomRefs2="a23 a77" order="S"/>
                     <bond atomRefs2="a23 a50" order="S"/>
                     <bond atomRefs2="a24 a58" order="S"/>
                     <bond atomRefs2="a24 a53" order="S"/>
                     <bond atomRefs2="a24 a55" order="S"/>
                     <bond atomRefs2="a25 a67" order="S"/>
                     <bond atomRefs2="a25 a47" order="S"/>
                     <bond atomRefs2="a25 a50" order="S"/>
                     <bond atomRefs2="a26 a46" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a27 a80" order="S"/>
                     <bond atomRefs2="a27 a74" order="S"/>
                     <bond atomRefs2="a27 a79" order="S"/>
                     <bond atomRefs2="a28 a67" order="S"/>
                     <bond atomRefs2="a28 a70" order="S"/>
                     <bond atomRefs2="a28 a50" order="S"/>
                     <bond atomRefs2="a28 a77" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a80" order="S"/>
                     <bond atomRefs2="a29 a77" order="S"/>
                     <bond atomRefs2="a30 a71" order="S"/>
                     <bond atomRefs2="a30 a78" order="S"/>
                     <bond atomRefs2="a30 a73" order="S"/>
                     <bond atomRefs2="a31 a67" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a31 a70" order="S"/>
                     <bond atomRefs2="a32 a59" order="S"/>
                     <bond atomRefs2="a32 a56" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a33 a58" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a66" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a41" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a75" 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.17">
                  <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="2.12818"
                           xFract="0.25215403"
                           y3="6.32552"
                           yFract="0.74946919"
                           z3="6.38611"
                           zFract="0.28740369"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.12962"
                           xFract="0.25232464"
                           y3="-0.01682"
                           yFract="-0.00199289"
                           z3="8.53832"
                           zFract="0.38426283"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2304"
                           xFract="0.50123223"
                           y3="4.21561"
                           yFract="0.49947986"
                           z3="6.39943"
                           zFract="0.28800315"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2326"
                           xFract="0.50149289"
                           y3="6.33827"
                           yFract="0.75097986"
                           z3="8.45488"
                           zFract="0.38050765"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.01444"
                           xFract="-0.0017109"
                           y3="-0.00067"
                           yFract="-0.00007938"
                           z3="6.42104"
                           zFract="0.2889757"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.00866"
                           xFract="0.00102607"
                           y3="4.23107"
                           yFract="0.50131161"
                           z3="6.40652"
                           zFract="0.28832223"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.22885"
                           xFract="0.50104858"
                           y3="0.03389"
                           yFract="0.0040154"
                           z3="6.42283"
                           zFract="0.28905626"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33704"
                           xFract="0.75083412"
                           y3="-0.01121"
                           yFract="-0.0013282"
                           z3="4.2229"
                           zFract="0.1900495"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.21879"
                           xFract="0.49985664"
                           y3="6.33158"
                           yFract="0.7501872"
                           z3="4.22565"
                           zFract="0.19017327"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.02621"
                           xFract="-0.00310545"
                           y3="6.3347"
                           yFract="0.75055687"
                           z3="4.25092"
                           zFract="0.19131053"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.30903"
                           xFract="0.7475154"
                           y3="0.02035"
                           yFract="0.00241114"
                           z3="8.64265"
                           zFract="0.38895815"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.20974"
                           xFract="0.49878436"
                           y3="2.10283"
                           yFract="0.24915047"
                           z3="8.67826"
                           zFract="0.39056076"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.00761"
                           xFract="0.00090166"
                           y3="2.10069"
                           yFract="0.24889692"
                           z3="8.69969"
                           zFract="0.3915252"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.11901"
                           xFract="0.25106754"
                           y3="-0.01838"
                           yFract="-0.00217773"
                           z3="4.27728"
                           zFract="0.19249685"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3207"
                           xFract="0.7488981"
                           y3="6.34814"
                           yFract="0.75214929"
                           z3="6.3586"
                           zFract="0.28616562"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.11656"
                           xFract="0.25077725"
                           y3="4.22017"
                           yFract="0.50002014"
                           z3="8.63751"
                           zFract="0.38872682"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.30356"
                           xFract="0.7468673"
                           y3="4.2152"
                           yFract="0.49943128"
                           z3="8.63754"
                           zFract="0.38872817"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="-0.02668"
                           xFract="-0.00316114"
                           y3="6.32638"
                           yFract="0.74957109"
                           z3="8.48734"
                           zFract="0.3819685"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.20865"
                           xFract="0.49865521"
                           y3="2.10002"
                           yFract="0.24881754"
                           z3="4.26818"
                           zFract="0.19208731"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.10815"
                           xFract="0.24978081"
                           y3="4.20829"
                           yFract="0.49861256"
                           z3="4.25118"
                           zFract="0.19132223"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.32502"
                           xFract="0.74940995"
                           y3="4.20779"
                           yFract="0.49855332"
                           z3="4.26854"
                           zFract="0.19210351"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.09338"
                           xFract="0.24803081"
                           y3="2.13843"
                           yFract="0.25336848"
                           z3="6.51995"
                           zFract="0.29342709"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.34574"
                           xFract="0.75186493"
                           y3="2.12238"
                           yFract="0.25146682"
                           z3="6.51052"
                           zFract="0.2930027"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.01302"
                           xFract="0.00154265"
                           y3="2.09247"
                           yFract="0.24792299"
                           z3="4.26098"
                           zFract="0.19176328"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           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="-0.00932"
                           xFract="-0.00110427"
                           y3="2.13178"
                           yFract="0.25258057"
                           z3="6.3115"
                           zFract="0.2840459"/>
                     <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="2.09356"
                           xFract="0.24805213"
                           y3="-0.04055"
                           yFract="-0.0048045"
                           z3="6.50901"
                           zFract="0.29293474"/>
                     <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="0.01576"
                           xFract="0.0018673"
                           y3="-0.09555"
                           yFract="-0.01132109"
                           z3="4.32205"
                           zFract="0.1945117"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.0118"
                           xFract="0.0013981"
                           y3="0.01927"
                           yFract="0.00228318"
                           z3="8.50167"
                           zFract="0.38261341"/>
                     <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="2.08948"
                           xFract="0.24756872"
                           y3="2.0288"
                           yFract="0.24037915"
                           z3="4.20005"
                           zFract="0.18902115"/>
                     <atom elementType="O"
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                           x3="2.1413"
                           xFract="0.25370853"
                           y3="2.06676"
                           yFract="0.24487678"
                           z3="8.6139"
                           zFract="0.38766427"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50127133"
                           y3="2.12126"
                           yFract="0.25133412"
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                           zFract="0.28479163"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75096209"
                           y3="-0.08665"
                           yFract="-0.01026659"
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                           zFract="0.28334968"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.49922867"
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                           xFract="0.49683294"
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                           yFract="-0.00620024"
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                           zFract="0.3829685"/>
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                           xFract="0.7500"
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                           yFract="0.2500"
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                           xFract="0.75261374"
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                           yFract="0.24556872"
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                           zFract="0.19140459"/>
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                           id="a60"
                           x3="6.29071"
                           xFract="0.74534479"
                           y3="2.14728"
                           yFract="0.25441706"
                           z3="8.59239"
                           zFract="0.38669622"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.02728673"
                           y3="6.31118"
                           yFract="0.74777014"
                           z3="6.40239"
                           zFract="0.28813636"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.11293"
                           xFract="0.25034716"
                           y3="4.24897"
                           yFract="0.50343246"
                           z3="6.29442"
                           zFract="0.28327723"/>
                     <atom elementType="O"
                           id="a65"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="-0.00291"
                           xFract="-0.00034479"
                           y3="4.29618"
                           yFract="0.50902607"
                           z3="4.23443"
                           zFract="0.19056841"/>
                     <atom elementType="O"
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                           x3="-0.01231"
                           xFract="-0.00145853"
                           y3="4.19353"
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                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
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                     <bond atomRefs2="a37 a64" order="S"/>
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                     <bond atomRefs2="a38 a60" 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.18">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="2.12583"
                           xFract="0.25187559"
                           y3="6.32977"
                           yFract="0.74997275"
                           z3="6.39596"
                           zFract="0.28784698"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="2.12987"
                           xFract="0.25235427"
                           y3="-0.01506"
                           yFract="-0.00178436"
                           z3="8.54477"
                           zFract="0.38455311"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.23268"
                           xFract="0.50150237"
                           y3="4.21873"
                           yFract="0.49984953"
                           z3="6.41026"
                           zFract="0.28849055"/>
                     <atom elementType="Ni"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.23004"
                           xFract="0.50118957"
                           y3="6.33497"
                           yFract="0.75058886"
                           z3="8.46097"
                           zFract="0.38078173"/>
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                           id="a7"
                           x3="-0.01337"
                           xFract="-0.00158412"
                           y3="0.00029"
                           yFract="0.00003436"
                           z3="6.42991"
                           zFract="0.28937489"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.00086374"
                           y3="4.23075"
                           yFract="0.5012737"
                           z3="6.41441"
                           zFract="0.28867732"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.23006"
                           xFract="0.50119194"
                           y3="0.02979"
                           yFract="0.00352962"
                           z3="6.43209"
                           zFract="0.289473"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33427"
                           xFract="0.75050592"
                           y3="-0.00945"
                           yFract="-0.00111967"
                           z3="4.22455"
                           zFract="0.19012376"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.21935"
                           xFract="0.49992299"
                           y3="6.3354"
                           yFract="0.75063981"
                           z3="4.23191"
                           zFract="0.190455"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.02242"
                           xFract="-0.0026564"
                           y3="6.3339"
                           yFract="0.75046209"
                           z3="4.25638"
                           zFract="0.19155626"/>
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                           id="a22"
                           x3="6.30859"
                           xFract="0.74746327"
                           y3="0.02007"
                           yFract="0.00237796"
                           z3="8.65432"
                           zFract="0.38948335"/>
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                           id="a23"
                           x3="4.2084"
                           xFract="0.49862559"
                           y3="2.10545"
                           yFract="0.2494609"
                           z3="8.69121"
                           zFract="0.39114356"/>
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                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a25"
                           x3="0.00697"
                           xFract="0.00082583"
                           y3="2.10126"
                           yFract="0.24896445"
                           z3="8.71156"
                           zFract="0.39205941"/>
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                           id="a26"
                           x3="2.12019"
                           xFract="0.25120735"
                           y3="-0.01795"
                           yFract="-0.00212678"
                           z3="4.28568"
                           zFract="0.19287489"/>
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                           id="a27"
                           x3="6.32318"
                           xFract="0.74919194"
                           y3="6.34556"
                           yFract="0.7518436"
                           z3="6.36623"
                           zFract="0.286509"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.11954"
                           xFract="0.25113033"
                           y3="4.21851"
                           yFract="0.49982346"
                           z3="8.64651"
                           zFract="0.38913186"/>
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                           id="a29"
                           x3="6.30319"
                           xFract="0.74682346"
                           y3="4.21629"
                           yFract="0.49956043"
                           z3="8.64802"
                           zFract="0.38919982"/>
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                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="-0.02647"
                           xFract="-0.00313626"
                           y3="6.32759"
                           yFract="0.74971445"
                           z3="8.49371"
                           zFract="0.38225518"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.21018"
                           xFract="0.49883649"
                           y3="2.09858"
                           yFract="0.24864692"
                           z3="4.27307"
                           zFract="0.19230738"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                     <bond atomRefs2="a24 a58" order="S"/>
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                     <bond atomRefs2="a25 a67" order="S"/>
                     <bond atomRefs2="a25 a47" order="S"/>
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                     <bond atomRefs2="a26 a46" order="S"/>
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                     <bond atomRefs2="a27 a79" order="S"/>
                     <bond atomRefs2="a27 a74" order="S"/>
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                     <bond atomRefs2="a30 a78" order="S"/>
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                     <bond atomRefs2="a31 a67" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
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                     <bond atomRefs2="a32 a59" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
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                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
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                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a33 a58" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a66" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a41" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a75" 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.20">
                  <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="2.13066"
                           xFract="0.25244787"
                           y3="6.32655"
                           yFract="0.74959123"
                           z3="6.41533"
                           zFract="0.28871872"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.13017"
                           xFract="0.25238981"
                           y3="-0.01142"
                           yFract="-0.00135308"
                           z3="8.56199"
                           zFract="0.38532808"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.23152"
                           xFract="0.50136493"
                           y3="4.21799"
                           yFract="0.49976185"
                           z3="6.42443"
                           zFract="0.28912826"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.22594"
                           xFract="0.50070379"
                           y3="6.33195"
                           yFract="0.75023104"
                           z3="8.47181"
                           zFract="0.38126958"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.01348"
                           xFract="-0.00159716"
                           y3="0.00553"
                           yFract="0.00065521"
                           z3="6.4440"
                           zFract="0.290009"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.00828"
                           xFract="0.00098104"
                           y3="4.22627"
                           yFract="0.50074289"
                           z3="6.42885"
                           zFract="0.28932718"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.22938"
                           xFract="0.50111137"
                           y3="0.02556"
                           yFract="0.00302844"
                           z3="6.45167"
                           zFract="0.29035419"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33321"
                           xFract="0.75038033"
                           y3="-0.00783"
                           yFract="-0.00092773"
                           z3="4.2324"
                           zFract="0.19047705"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.21787"
                           xFract="0.49974763"
                           y3="6.33696"
                           yFract="0.75082464"
                           z3="4.24354"
                           zFract="0.1909784"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.01611"
                           xFract="-0.00190877"
                           y3="6.33596"
                           yFract="0.75070616"
                           z3="4.26681"
                           zFract="0.19202565"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.30762"
                           xFract="0.74734834"
                           y3="0.01922"
                           yFract="0.00227725"
                           z3="8.67704"
                           zFract="0.39050585"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.20831"
                           xFract="0.49861493"
                           y3="2.10847"
                           yFract="0.24981872"
                           z3="8.71297"
                           zFract="0.39212286"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.00549"
                           xFract="0.00065047"
                           y3="2.10251"
                           yFract="0.24911256"
                           z3="8.73318"
                           zFract="0.3930324"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.12146"
                           xFract="0.25135782"
                           y3="-0.01404"
                           yFract="-0.00166351"
                           z3="4.29701"
                           zFract="0.19338479"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.32888"
                           xFract="0.7498673"
                           y3="6.34318"
                           yFract="0.75156161"
                           z3="6.37954"
                           zFract="0.28710801"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1242"
                           xFract="0.25168246"
                           y3="4.21519"
                           yFract="0.49943009"
                           z3="8.6605"
                           zFract="0.38976148"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.30498"
                           xFract="0.74703555"
                           y3="4.21825"
                           yFract="0.49979265"
                           z3="8.66665"
                           zFract="0.39003825"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="-0.02622"
                           xFract="-0.00310664"
                           y3="6.33038"
                           yFract="0.75004502"
                           z3="8.51018"
                           zFract="0.3829964"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2096"
                           xFract="0.49876777"
                           y3="2.09781"
                           yFract="0.24855569"
                           z3="4.27962"
                           zFract="0.19260216"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.11007"
                           xFract="0.25000829"
                           y3="4.20932"
                           yFract="0.4987346"
                           z3="4.26409"
                           zFract="0.19190324"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.32582"
                           xFract="0.74950474"
                           y3="4.20798"
                           yFract="0.49857583"
                           z3="4.27191"
                           zFract="0.19225518"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.10036"
                           xFract="0.24885782"
                           y3="2.14161"
                           yFract="0.25374526"
                           z3="6.54917"
                           zFract="0.29474212"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3457"
                           xFract="0.75186019"
                           y3="2.11964"
                           yFract="0.25114218"
                           z3="6.52062"
                           zFract="0.29345725"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.00822"
                           xFract="0.00097393"
                           y3="2.09484"
                           yFract="0.24820379"
                           z3="4.27178"
                           zFract="0.19224932"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           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="-0.00437"
                           xFract="-0.00051777"
                           y3="2.13339"
                           yFract="0.25277133"
                           z3="6.32258"
                           zFract="0.28454455"/>
                     <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="2.09187"
                           xFract="0.2478519"
                           y3="-0.02868"
                           yFract="-0.0033981"
                           z3="6.53465"
                           zFract="0.29408866"/>
                     <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="0.02692"
                           xFract="0.00318957"
                           y3="-0.08828"
                           yFract="-0.01045972"
                           z3="4.34107"
                           zFract="0.19536769"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.00723"
                           xFract="0.00085664"
                           y3="0.00937"
                           yFract="0.00111019"
                           z3="8.53685"
                           zFract="0.38419667"/>
                     <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="2.09589"
                           xFract="0.2483282"
                           y3="2.0285"
                           yFract="0.2403436"
                           z3="4.19637"
                           zFract="0.18885554"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.14481"
                           xFract="0.25412441"
                           y3="2.0745"
                           yFract="0.24579384"
                           z3="8.65077"
                           zFract="0.38932358"/>
                     <atom elementType="O"
                           id="a51"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a52"
                           x3="4.22378"
                           xFract="0.50044787"
                           y3="2.12358"
                           yFract="0.251609"
                           z3="6.33697"
                           zFract="0.28519217"/>
                     <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="6.3308"
                           xFract="0.75009479"
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                     <bond atomRefs2="a32 a59" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a56" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a33 a58" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a66" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a41" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a75" 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.22">
                  <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="2.11549"
                           xFract="0.25065047"
                           y3="6.32104"
                           yFract="0.74893839"
                           z3="6.42697"
                           zFract="0.28924257"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.12927"
                           xFract="0.25228318"
                           y3="-0.00951"
                           yFract="-0.00112678"
                           z3="8.57585"
                           zFract="0.38595185"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.23063"
                           xFract="0.50125948"
                           y3="4.21176"
                           yFract="0.4990237"
                           z3="6.42849"
                           zFract="0.28931098"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.22981"
                           xFract="0.50116232"
                           y3="6.33266"
                           yFract="0.75031517"
                           z3="8.48214"
                           zFract="0.38173447"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.01311"
                           xFract="-0.00155332"
                           y3="0.00779"
                           yFract="0.00092299"
                           z3="6.45273"
                           zFract="0.29040189"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.00786"
                           xFract="0.00093128"
                           y3="4.22336"
                           yFract="0.5003981"
                           z3="6.4377"
                           zFract="0.28972547"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.22596"
                           xFract="0.50070616"
                           y3="0.0294"
                           yFract="0.00348341"
                           z3="6.46156"
                           zFract="0.29079928"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33636"
                           xFract="0.75075355"
                           y3="-0.0090"
                           yFract="-0.00106635"
                           z3="4.23922"
                           zFract="0.19078398"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.21489"
                           xFract="0.49939455"
                           y3="6.33235"
                           yFract="0.75027844"
                           z3="4.24831"
                           zFract="0.19119307"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.01477"
                           xFract="-0.00175"
                           y3="6.33817"
                           yFract="0.75096801"
                           z3="4.2740"
                           zFract="0.19234923"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3080"
                           xFract="0.74739336"
                           y3="0.01796"
                           yFract="0.00212796"
                           z3="8.69154"
                           zFract="0.39115842"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.21184"
                           xFract="0.49903318"
                           y3="2.10808"
                           yFract="0.24977251"
                           z3="8.72335"
                           zFract="0.39259001"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.00413"
                           xFract="0.00048934"
                           y3="2.10334"
                           yFract="0.2492109"
                           z3="8.74545"
                           zFract="0.39358461"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1203"
                           xFract="0.25122038"
                           y3="-0.01241"
                           yFract="-0.00147038"
                           z3="4.29938"
                           zFract="0.19349145"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.33372"
                           xFract="0.75044076"
                           y3="6.33968"
                           yFract="0.75114692"
                           z3="6.38747"
                           zFract="0.2874649"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.12337"
                           xFract="0.25158412"
                           y3="4.21462"
                           yFract="0.49936256"
                           z3="8.66865"
                           zFract="0.39012826"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.30754"
                           xFract="0.74733886"
                           y3="4.21947"
                           yFract="0.4999372"
                           z3="8.67498"
                           zFract="0.39041314"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="-0.02668"
                           xFract="-0.00316114"
                           y3="6.33188"
                           yFract="0.75022275"
                           z3="8.52421"
                           zFract="0.38362781"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.20634"
                           xFract="0.49838152"
                           y3="2.09726"
                           yFract="0.24849052"
                           z3="4.28105"
                           zFract="0.19266652"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.11186"
                           xFract="0.25022038"
                           y3="4.20649"
                           yFract="0.49839929"
                           z3="4.26793"
                           zFract="0.19207606"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.32715"
                           xFract="0.74966232"
                           y3="4.21249"
                           yFract="0.49911019"
                           z3="4.27248"
                           zFract="0.19228083"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.10148"
                           xFract="0.24899052"
                           y3="2.14204"
                           yFract="0.25379621"
                           z3="6.56293"
                           zFract="0.29536139"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.34286"
                           xFract="0.7515237"
                           y3="2.11913"
                           yFract="0.25108175"
                           z3="6.53113"
                           zFract="0.29393024"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.01144"
                           xFract="0.00135545"
                           y3="2.09785"
                           yFract="0.24856043"
                           z3="4.26965"
                           zFract="0.19215347"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           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="-0.00604"
                           xFract="-0.00071564"
                           y3="2.13456"
                           yFract="0.25290995"
                           z3="6.32748"
                           zFract="0.28476508"/>
                     <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="2.09418"
                           xFract="0.24812559"
                           y3="-0.02299"
                           yFract="-0.00272393"
                           z3="6.54361"
                           zFract="0.2944919"/>
                     <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="0.02957"
                           xFract="0.00350355"
                           y3="-0.0913"
                           yFract="-0.01081754"
                           z3="4.34861"
                           zFract="0.19570702"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.00096"
                           xFract="0.00011374"
                           y3="0.01072"
                           yFract="0.00127014"
                           z3="8.5494"
                           zFract="0.38476148"/>
                     <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="2.09209"
                           xFract="0.24787796"
                           y3="2.0330"
                           yFract="0.24087678"
                           z3="4.19084"
                           zFract="0.18860666"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.14488"
                           xFract="0.2541327"
                           y3="2.07635"
                           yFract="0.24601303"
                           z3="8.66793"
                           zFract="0.39009586"/>
                     <atom elementType="O"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           xFract="0.50076659"
                           y3="2.1244"
                           yFract="0.25170616"
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                           zFract="0.28557291"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75021327"
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                           zFract="0.28367822"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.5000"
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                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a41" order="S"/>
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                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
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                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
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                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
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                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a75" 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.23">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="2.12299"
                           xFract="0.2515391"
                           y3="6.32292"
                           yFract="0.74916114"
                           z3="6.42272"
                           zFract="0.28905131"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.12969"
                           xFract="0.25233294"
                           y3="-0.01018"
                           yFract="-0.00120616"
                           z3="8.57065"
                           zFract="0.38571782"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.23075"
                           xFract="0.5012737"
                           y3="4.21428"
                           yFract="0.49932227"
                           z3="6.42713"
                           zFract="0.28924977"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.22788"
                           xFract="0.50093365"
                           y3="6.33232"
                           yFract="0.75027488"
                           z3="8.47798"
                           zFract="0.38154725"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.01337"
                           xFract="-0.00158412"
                           y3="0.00718"
                           yFract="0.00085071"
                           z3="6.44939"
                           zFract="0.29025158"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.00824"
                           xFract="0.0009763"
                           y3="4.22429"
                           yFract="0.50050829"
                           z3="6.43441"
                           zFract="0.28957741"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.22736"
                           xFract="0.50087204"
                           y3="0.02758"
                           yFract="0.00326777"
                           z3="6.45816"
                           zFract="0.29064626"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33505"
                           xFract="0.75059834"
                           y3="-0.00845"
                           yFract="-0.00100118"
                           z3="4.23672"
                           zFract="0.19067147"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.21606"
                           xFract="0.49953318"
                           y3="6.33429"
                           yFract="0.75050829"
                           z3="4.24674"
                           zFract="0.19112241"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.01509"
                           xFract="-0.00178791"
                           y3="6.33742"
                           yFract="0.75087915"
                           z3="4.27128"
                           zFract="0.19222682"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.30777"
                           xFract="0.74736611"
                           y3="0.01848"
                           yFract="0.00218957"
                           z3="8.68616"
                           zFract="0.39091629"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.21033"
                           xFract="0.49885427"
                           y3="2.10833"
                           yFract="0.24980213"
                           z3="8.71965"
                           zFract="0.39242349"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.00466"
                           xFract="0.00055213"
                           y3="2.10303"
                           yFract="0.24917417"
                           z3="8.74096"
                           zFract="0.39338254"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.12085"
                           xFract="0.25128555"
                           y3="-0.01283"
                           yFract="-0.00152014"
                           z3="4.29871"
                           zFract="0.1934613"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.33186"
                           xFract="0.75022038"
                           y3="6.34125"
                           yFract="0.75133294"
                           z3="6.38452"
                           zFract="0.28733213"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.12394"
                           xFract="0.25165166"
                           y3="4.2147"
                           yFract="0.49937204"
                           z3="8.66555"
                           zFract="0.38998875"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.30658"
                           xFract="0.74722512"
                           y3="4.21902"
                           yFract="0.49988389"
                           z3="8.67212"
                           zFract="0.39028443"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="-0.02646"
                           xFract="-0.00313507"
                           y3="6.33136"
                           yFract="0.75016114"
                           z3="8.51888"
                           zFract="0.38338794"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.20765"
                           xFract="0.49853673"
                           y3="2.09755"
                           yFract="0.24852488"
                           z3="4.28063"
                           zFract="0.19264761"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.11132"
                           xFract="0.2501564"
                           y3="4.20773"
                           yFract="0.49854621"
                           z3="4.2665"
                           zFract="0.1920117"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.32649"
                           xFract="0.74958412"
                           y3="4.21066"
                           yFract="0.49889336"
                           z3="4.2721"
                           zFract="0.19226373"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.10129"
                           xFract="0.24896801"
                           y3="2.14212"
                           yFract="0.25380569"
                           z3="6.55765"
                           zFract="0.29512376"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.34397"
                           xFract="0.75165521"
                           y3="2.11921"
                           yFract="0.25109123"
                           z3="6.52686"
                           zFract="0.29373807"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.01006"
                           xFract="0.00119194"
                           y3="2.09658"
                           yFract="0.24840995"
                           z3="4.27054"
                           zFract="0.19219352"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           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"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a65" order="S"/>
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                     <bond atomRefs2="a15 a17" order="S"/>
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                     <bond atomRefs2="a15 a61" order="S"/>
                     <bond atomRefs2="a15 a63" order="S"/>
                     <bond atomRefs2="a15 a41" order="S"/>
                     <bond atomRefs2="a16 a59" order="S"/>
                     <bond atomRefs2="a16 a53" order="S"/>
                     <bond atomRefs2="a16 a54" order="S"/>
                     <bond atomRefs2="a16 a56" order="S"/>
                     <bond atomRefs2="a17 a61" order="S"/>
                     <bond atomRefs2="a17 a65" order="S"/>
                     <bond atomRefs2="a17 a68" order="S"/>
                     <bond atomRefs2="a18 a72" order="S"/>
                     <bond atomRefs2="a18 a79" order="S"/>
                     <bond atomRefs2="a18 a71" order="S"/>
                     <bond atomRefs2="a18 a76" order="S"/>
                     <bond atomRefs2="a18 a69" order="S"/>
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                     <bond atomRefs2="a19 a43" order="S"/>
                     <bond atomRefs2="a19 a45" order="S"/>
                     <bond atomRefs2="a19 a55" order="S"/>
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                     <bond atomRefs2="a20 a78" order="S"/>
                     <bond atomRefs2="a20 a75" order="S"/>
                     <bond atomRefs2="a20 a68" order="S"/>
                     <bond atomRefs2="a21 a69" order="S"/>
                     <bond atomRefs2="a21 a66" order="S"/>
                     <bond atomRefs2="a21 a61" order="S"/>
                     <bond atomRefs2="a22 a60" order="S"/>
                     <bond atomRefs2="a22 a57" order="S"/>
                     <bond atomRefs2="a23 a60" order="S"/>
                     <bond atomRefs2="a23 a57" order="S"/>
                     <bond atomRefs2="a23 a77" order="S"/>
                     <bond atomRefs2="a23 a50" order="S"/>
                     <bond atomRefs2="a24 a58" order="S"/>
                     <bond atomRefs2="a24 a53" order="S"/>
                     <bond atomRefs2="a24 a55" order="S"/>
                     <bond atomRefs2="a25 a67" order="S"/>
                     <bond atomRefs2="a25 a47" order="S"/>
                     <bond atomRefs2="a25 a50" order="S"/>
                     <bond atomRefs2="a26 a46" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a27 a79" order="S"/>
                     <bond atomRefs2="a27 a74" order="S"/>
                     <bond atomRefs2="a27 a80" order="S"/>
                     <bond atomRefs2="a28 a67" order="S"/>
                     <bond atomRefs2="a28 a70" order="S"/>
                     <bond atomRefs2="a28 a50" order="S"/>
                     <bond atomRefs2="a28 a77" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a80" order="S"/>
                     <bond atomRefs2="a29 a77" order="S"/>
                     <bond atomRefs2="a30 a71" order="S"/>
                     <bond atomRefs2="a30 a78" order="S"/>
                     <bond atomRefs2="a30 a73" order="S"/>
                     <bond atomRefs2="a31 a67" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a31 a70" order="S"/>
                     <bond atomRefs2="a32 a59" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a56" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a33 a58" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a66" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a41" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a75" 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.25">
                  <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="2.12582"
                           xFract="0.25187441"
                           y3="6.32442"
                           yFract="0.74933886"
                           z3="6.42934"
                           zFract="0.28934923"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.12985"
                           xFract="0.2523519"
                           y3="-0.00988"
                           yFract="-0.00117062"
                           z3="8.57816"
                           zFract="0.38605581"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.23275"
                           xFract="0.50151066"
                           y3="4.21355"
                           yFract="0.49923578"
                           z3="6.43113"
                           zFract="0.28942979"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.23245"
                           xFract="0.50147512"
                           y3="6.33299"
                           yFract="0.75035427"
                           z3="8.48523"
                           zFract="0.38187354"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.01246"
                           xFract="-0.0014763"
                           y3="0.00674"
                           yFract="0.00079858"
                           z3="6.45516"
                           zFract="0.29051125"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.00468"
                           xFract="0.0005545"
                           y3="4.22423"
                           yFract="0.50050118"
                           z3="6.44024"
                           zFract="0.28983978"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.22552"
                           xFract="0.50065403"
                           y3="0.02943"
                           yFract="0.00348697"
                           z3="6.46022"
                           zFract="0.29073897"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33738"
                           xFract="0.75087441"
                           y3="-0.00987"
                           yFract="-0.00116943"
                           z3="4.24117"
                           zFract="0.19087174"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.21551"
                           xFract="0.49946801"
                           y3="6.33178"
                           yFract="0.7502109"
                           z3="4.25021"
                           zFract="0.19127858"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.01649"
                           xFract="-0.00195379"
                           y3="6.33694"
                           yFract="0.75082227"
                           z3="4.27477"
                           zFract="0.19238389"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3085"
                           xFract="0.74745261"
                           y3="0.01742"
                           yFract="0.00206398"
                           z3="8.69407"
                           zFract="0.39127228"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2134"
                           xFract="0.49921801"
                           y3="2.10767"
                           yFract="0.24972393"
                           z3="8.72529"
                           zFract="0.39267732"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0036"
                           xFract="0.00042654"
                           y3="2.10353"
                           yFract="0.24923341"
                           z3="8.74774"
                           zFract="0.39368767"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.11938"
                           xFract="0.25111137"
                           y3="-0.01494"
                           yFract="-0.00177014"
                           z3="4.29907"
                           zFract="0.1934775"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3331"
                           xFract="0.7503673"
                           y3="6.33712"
                           yFract="0.7508436"
                           z3="6.39153"
                           zFract="0.28764761"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.12178"
                           xFract="0.25139573"
                           y3="4.21631"
                           yFract="0.4995628"
                           z3="8.67254"
                           zFract="0.39030333"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.30705"
                           xFract="0.74728081"
                           y3="4.21982"
                           yFract="0.49997867"
                           z3="8.6755"
                           zFract="0.39043654"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="-0.02767"
                           xFract="-0.00327844"
                           y3="6.33159"
                           yFract="0.75018839"
                           z3="8.52953"
                           zFract="0.38386724"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.20693"
                           xFract="0.49845142"
                           y3="2.09596"
                           yFract="0.24833649"
                           z3="4.28125"
                           zFract="0.19267552"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1099"
                           xFract="0.24998815"
                           y3="4.20458"
                           yFract="0.49817299"
                           z3="4.27053"
                           zFract="0.19219307"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.32938"
                           xFract="0.74992654"
                           y3="4.21323"
                           yFract="0.49919787"
                           z3="4.27589"
                           zFract="0.19243429"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.09765"
                           xFract="0.24853673"
                           y3="2.13948"
                           yFract="0.25349289"
                           z3="6.56857"
                           zFract="0.29561521"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.34398"
                           xFract="0.7516564"
                           y3="2.11969"
                           yFract="0.2511481"
                           z3="6.53577"
                           zFract="0.29413906"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.01148"
                           xFract="0.00136019"
                           y3="2.10001"
                           yFract="0.24881635"
                           z3="4.27175"
                           zFract="0.19224797"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           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="-0.00715"
                           xFract="-0.00084716"
                           y3="2.13434"
                           yFract="0.25288389"
                           z3="6.32713"
                           zFract="0.28474932"/>
                     <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="2.09446"
                           xFract="0.24815877"
                           y3="-0.02224"
                           yFract="-0.00263507"
                           z3="6.54796"
                           zFract="0.29468767"/>
                     <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="0.02778"
                           xFract="0.00329147"
                           y3="-0.09228"
                           yFract="-0.01093365"
                           z3="4.35026"
                           zFract="0.19578128"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.00202"
                           xFract="-0.00023934"
                           y3="0.01588"
                           yFract="0.00188152"
                           z3="8.55008"
                           zFract="0.38479208"/>
                     <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="2.09118"
                           xFract="0.24777014"
                           y3="2.03608"
                           yFract="0.24124171"
                           z3="4.18948"
                           zFract="0.18854545"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.14409"
                           xFract="0.2540391"
                           y3="2.07483"
                           yFract="0.24583294"
                           z3="8.67088"
                           zFract="0.39022862"/>
                     <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="4.22781"
                           xFract="0.50092536"
                           y3="2.12246"
                           yFract="0.2514763"
                           z3="6.34654"
                           zFract="0.28562286"/>
                     <atom elementType="O"
                           id="a53"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="6.3342"
                           xFract="0.75049763"
                           y3="-0.08176"
                           yFract="-0.0096872"
                           z3="6.31048"
                           zFract="0.2840"/>
                     <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="4.20367"
                           xFract="0.49806517"
                           y3="-0.03696"
                           yFract="-0.00437915"
                           z3="4.29046"
                           zFract="0.19309001"/>
                     <atom elementType="O"
                           id="a57"
                           x3="4.2128"
                           xFract="0.49914692"
                           y3="-0.05915"
                           yFract="-0.00700829"
                           z3="8.55005"
                           zFract="0.38479073"/>
                     <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="6.34816"
                           xFract="0.75215166"
                           y3="2.07531"
                           yFract="0.24588981"
                           z3="4.24945"
                           zFract="0.19124437"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.28707"
                           xFract="0.74491351"
                           y3="2.15651"
                           yFract="0.25551066"
                           z3="8.63433"
                           zFract="0.38858371"/>
                     <atom elementType="O"
                           id="a61"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a62"
                           x3="0.22352"
                           xFract="0.02648341"
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
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                  <property dictRef="cml:molmass">
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               <molecule id="calculation.position.26">
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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="0.7500"
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                           xFract="0.0000"
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                           y3="-0.00997"
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                           xFract="0.0000"
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                           yFract="0.75019076"
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                           y3="0.0000"
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                           yFract="0.75081635"
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                           yFract="0.24971801"
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                           z3="0.0000"
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                           z3="8.67306"
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                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a75" 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.27">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="2.1261"
                           xFract="0.25190758"
                           y3="6.32499"
                           yFract="0.7494064"
                           z3="6.43411"
                           zFract="0.28956391"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.13182"
                           xFract="0.25258531"
                           y3="-0.0097"
                           yFract="-0.00114929"
                           z3="8.58222"
                           zFract="0.38623852"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.23262"
                           xFract="0.50149526"
                           y3="4.21398"
                           yFract="0.49928673"
                           z3="6.43561"
                           zFract="0.28963141"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.23171"
                           xFract="0.50138744"
                           y3="6.33308"
                           yFract="0.75036493"
                           z3="8.48932"
                           zFract="0.38205761"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.01301"
                           xFract="-0.00154147"
                           y3="0.00527"
                           yFract="0.00062441"
                           z3="6.45798"
                           zFract="0.29063816"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0054"
                           xFract="0.00063981"
                           y3="4.22598"
                           yFract="0.50070853"
                           z3="6.44514"
                           zFract="0.29006031"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.22796"
                           xFract="0.50094313"
                           y3="0.02826"
                           yFract="0.00334834"
                           z3="6.46052"
                           zFract="0.29075248"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33865"
                           xFract="0.75102488"
                           y3="-0.00885"
                           yFract="-0.00104858"
                           z3="4.24634"
                           zFract="0.19110441"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.21783"
                           xFract="0.49974289"
                           y3="6.33222"
                           yFract="0.75026303"
                           z3="4.25205"
                           zFract="0.19136139"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.01691"
                           xFract="-0.00200355"
                           y3="6.33712"
                           yFract="0.7508436"
                           z3="4.27649"
                           zFract="0.1924613"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.30821"
                           xFract="0.74741825"
                           y3="0.01745"
                           yFract="0.00206754"
                           z3="8.69616"
                           zFract="0.39136634"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.21364"
                           xFract="0.49924645"
                           y3="2.10773"
                           yFract="0.24973104"
                           z3="8.72809"
                           zFract="0.39280333"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.00301"
                           xFract="0.00035664"
                           y3="2.10402"
                           yFract="0.24929147"
                           z3="8.75198"
                           zFract="0.39387849"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.11767"
                           xFract="0.25090877"
                           y3="-0.01498"
                           yFract="-0.00177488"
                           z3="4.29935"
                           zFract="0.1934901"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.33228"
                           xFract="0.75027014"
                           y3="6.33832"
                           yFract="0.75098578"
                           z3="6.39924"
                           zFract="0.2879946"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.12166"
                           xFract="0.25138152"
                           y3="4.21825"
                           yFract="0.49979265"
                           z3="8.67773"
                           zFract="0.3905369"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.30616"
                           xFract="0.74717536"
                           y3="4.21968"
                           yFract="0.49996209"
                           z3="8.67885"
                           zFract="0.39058731"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="-0.02806"
                           xFract="-0.00332464"
                           y3="6.33142"
                           yFract="0.75016825"
                           z3="8.53433"
                           zFract="0.38408326"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.20962"
                           xFract="0.49877014"
                           y3="2.09624"
                           yFract="0.24836967"
                           z3="4.28389"
                           zFract="0.19279433"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.10877"
                           xFract="0.24985427"
                           y3="4.2032"
                           yFract="0.49800948"
                           z3="4.27509"
                           zFract="0.19239829"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.32991"
                           xFract="0.74998934"
                           y3="4.21104"
                           yFract="0.49893839"
                           z3="4.27979"
                           zFract="0.19260981"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.0938"
                           xFract="0.24808057"
                           y3="2.13964"
                           yFract="0.25351185"
                           z3="6.57528"
                           zFract="0.29591719"/>
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                           id="a38"
                           x3="6.34537"
                           xFract="0.75182109"
                           y3="2.11902"
                           yFract="0.25106872"
                           z3="6.53954"
                           zFract="0.29430873"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.00942"
                           xFract="0.00111611"
                           y3="2.10115"
                           yFract="0.24895142"
                           z3="4.27567"
                           zFract="0.19242439"/>
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                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="-0.00548"
                           xFract="-0.00064929"
                           y3="2.13483"
                           yFract="0.25294194"
                           z3="6.32711"
                           zFract="0.28474842"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a44"
                           x3="2.09461"
                           xFract="0.24817654"
                           y3="-0.02268"
                           yFract="-0.0026872"
                           z3="6.55178"
                           zFract="0.29485959"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0031564"
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                           yFract="-0.01111374"
                           z3="4.35285"
                           zFract="0.19589784"/>
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                           xFract="-0.00043246"
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                           yFract="0.00237796"
                           z3="8.55246"
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                     <bond atomRefs2="a2 a43" order="S"/>
                     <bond atomRefs2="a3 a50" order="S"/>
                     <bond atomRefs2="a3 a44" order="S"/>
                     <bond atomRefs2="a3 a47" order="S"/>
                     <bond atomRefs2="a3 a57" order="S"/>
                     <bond atomRefs2="a4 a72" order="S"/>
                     <bond atomRefs2="a4 a77" order="S"/>
                     <bond atomRefs2="a4 a74" order="S"/>
                     <bond atomRefs2="a4 a52" order="S"/>
                     <bond atomRefs2="a4 a64" order="S"/>
                     <bond atomRefs2="a5 a51" order="S"/>
                     <bond atomRefs2="a5 a55" order="S"/>
                     <bond atomRefs2="a5 a58" order="S"/>
                     <bond atomRefs2="a5 a75" order="S"/>
                     <bond atomRefs2="a5 a48" order="S"/>
                     <bond atomRefs2="a6 a72" order="S"/>
                     <bond atomRefs2="a6 a80" order="S"/>
                     <bond atomRefs2="a6 a77" order="S"/>
                     <bond atomRefs2="a6 a70" order="S"/>
                     <bond atomRefs2="a7 a46" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a7 a42" order="S"/>
                     <bond atomRefs2="a7 a44" order="S"/>
                     <bond atomRefs2="a8 a78" order="S"/>
                     <bond atomRefs2="a8 a73" order="S"/>
                     <bond atomRefs2="a8 a75" order="S"/>
                     <bond atomRefs2="a8 a58" order="S"/>
                     <bond atomRefs2="a9 a67" order="S"/>
                     <bond atomRefs2="a9 a64" order="S"/>
                     <bond atomRefs2="a9 a62" order="S"/>
                     <bond atomRefs2="a9 a42" order="S"/>
                     <bond atomRefs2="a10 a49" order="S"/>
                     <bond atomRefs2="a10 a48" order="S"/>
                     <bond atomRefs2="a10 a43" order="S"/>
                     <bond atomRefs2="a10 a41" order="S"/>
                     <bond atomRefs2="a10 a63" order="S"/>
                     <bond atomRefs2="a10 a51" order="S"/>
                     <bond atomRefs2="a11 a68" order="S"/>
                     <bond atomRefs2="a11 a63" order="S"/>
                     <bond atomRefs2="a11 a17" order="S"/>
                     <bond atomRefs2="a11 a61" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a69" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a71" order="S"/>
                     <bond atomRefs2="a11 a20" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a71" order="S"/>
                     <bond atomRefs2="a12 a73" order="S"/>
                     <bond atomRefs2="a12 a76" order="S"/>
                     <bond atomRefs2="a12 a75" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a51" order="S"/>
                     <bond atomRefs2="a12 a63" order="S"/>
                     <bond atomRefs2="a13 a52" order="S"/>
                     <bond atomRefs2="a13 a54" order="S"/>
                     <bond atomRefs2="a13 a57" order="S"/>
                     <bond atomRefs2="a13 a56" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a44" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a45" order="S"/>
                     <bond atomRefs2="a14 a48" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a65" order="S"/>
                     <bond atomRefs2="a15 a66" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a65" order="S"/>
                     <bond atomRefs2="a15 a61" order="S"/>
                     <bond atomRefs2="a15 a63" order="S"/>
                     <bond atomRefs2="a15 a41" order="S"/>
                     <bond atomRefs2="a16 a59" order="S"/>
                     <bond atomRefs2="a16 a53" order="S"/>
                     <bond atomRefs2="a16 a54" order="S"/>
                     <bond atomRefs2="a16 a56" order="S"/>
                     <bond atomRefs2="a17 a61" order="S"/>
                     <bond atomRefs2="a17 a65" order="S"/>
                     <bond atomRefs2="a17 a68" order="S"/>
                     <bond atomRefs2="a18 a72" order="S"/>
                     <bond atomRefs2="a18 a79" order="S"/>
                     <bond atomRefs2="a18 a71" order="S"/>
                     <bond atomRefs2="a18 a76" order="S"/>
                     <bond atomRefs2="a18 a69" order="S"/>
                     <bond atomRefs2="a19 a48" order="S"/>
                     <bond atomRefs2="a19 a43" order="S"/>
                     <bond atomRefs2="a19 a45" order="S"/>
                     <bond atomRefs2="a19 a55" order="S"/>
                     <bond atomRefs2="a20 a71" order="S"/>
                     <bond atomRefs2="a20 a78" order="S"/>
                     <bond atomRefs2="a20 a75" order="S"/>
                     <bond atomRefs2="a20 a68" order="S"/>
                     <bond atomRefs2="a21 a69" order="S"/>
                     <bond atomRefs2="a21 a66" order="S"/>
                     <bond atomRefs2="a21 a61" order="S"/>
                     <bond atomRefs2="a22 a60" order="S"/>
                     <bond atomRefs2="a22 a57" order="S"/>
                     <bond atomRefs2="a23 a60" order="S"/>
                     <bond atomRefs2="a23 a57" order="S"/>
                     <bond atomRefs2="a23 a77" order="S"/>
                     <bond atomRefs2="a23 a50" order="S"/>
                     <bond atomRefs2="a24 a58" order="S"/>
                     <bond atomRefs2="a24 a53" order="S"/>
                     <bond atomRefs2="a24 a55" order="S"/>
                     <bond atomRefs2="a25 a67" order="S"/>
                     <bond atomRefs2="a25 a47" order="S"/>
                     <bond atomRefs2="a25 a50" order="S"/>
                     <bond atomRefs2="a26 a46" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a27 a79" order="S"/>
                     <bond atomRefs2="a27 a74" order="S"/>
                     <bond atomRefs2="a27 a80" order="S"/>
                     <bond atomRefs2="a28 a67" order="S"/>
                     <bond atomRefs2="a28 a70" order="S"/>
                     <bond atomRefs2="a28 a50" order="S"/>
                     <bond atomRefs2="a28 a77" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a80" order="S"/>
                     <bond atomRefs2="a29 a77" order="S"/>
                     <bond atomRefs2="a30 a71" order="S"/>
                     <bond atomRefs2="a30 a78" order="S"/>
                     <bond atomRefs2="a30 a73" order="S"/>
                     <bond atomRefs2="a31 a67" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a31 a70" order="S"/>
                     <bond atomRefs2="a32 a59" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a56" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a33 a58" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a66" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a41" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a75" 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">-0.002 -0.000 0.003 -0.003 0.006 0.008 -0.003 0.006 0.004 -0.000 0.002 0.002 0.004 0.002 -0.001 0.000 0.000 0.000 -0.001 0.002 -0.001 0.012 0.012 0.006 -0.003 -0.005 -0.004 0.013 -0.003 0.001 0.004 -0.000 0.002 -0.001 0.007 0.000 0.004 0.001 -0.002 0.004 0.005 0.000 0.009 0.013 -0.002 0.012 0.010 0.009 0.008 0.004 0.014 0.006 0.003 0.008 0.006 0.008 0.006 0.005 0.001 0.002 -0.001 0.001 0.005 0.005 0.003 0.001 -0.002 0.001 0.009 0.010 0.003 0.011 0.004 0.003 0.007 0.004 0.008 0.000 0.004 0.007</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="80">-0.003 -0.001 0.014 -0.005 0.009 0.009 -0.006 0.006 0.008 -0.002 0.002 0.003 0.005 0.003 -0.001 0.002 0.001 0.003 -0.002 0.003 -0.003 0.006 0.006 0.006 -0.002 -0.003 -0.003 0.006 -0.003 0.001 0.008 0.002 0.002 0.004 0.008 0.002 0.006 0.003 0.004 0.004 0.057 0.024 0.111 0.232 -0.038 0.216 0.115 0.113 0.153 0.025 0.200 0.082 0.019 0.126 0.079 0.142 0.025 0.045 0.030 0.029 -0.014 0.026 0.055 0.077 0.028 0.052 -0.027 0.004 0.160 0.098 0.021 0.154 0.063 0.054 0.080 0.068 0.103 -0.046 0.100 0.110</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="80">0.827 1.532 1.221 1.472 1.495 1.194 1.486 1.226 -1.344 1.487 0.000 0.001 0.002 0.001 -0.000 0.001 0.000 0.001 -0.001 0.001 0.582 -0.080 -0.197 -0.414 0.272 0.583 0.328 -0.120 0.284 -0.400 0.004 0.012 -0.001 0.016 0.010 0.012 0.009 0.008 0.016 0.002 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">0.823 1.531 1.239 1.464 1.510 1.211 1.477 1.238 -1.331 1.485 0.004 0.006 0.011 0.006 -0.002 0.003 0.001 0.004 -0.004 0.006 0.578 -0.063 -0.179 -0.403 0.267 0.575 0.321 -0.101 0.278 -0.398 0.017 0.013 0.003 0.019 0.026 0.014 0.020 0.012 0.018 0.010 0.062 0.025 0.121 0.244 -0.040 0.228 0.125 0.122 0.162 0.029 0.214 0.088 0.022 0.134 0.085 0.150 0.031 0.050 0.031 0.031 -0.015 0.027 0.060 0.082 0.031 0.053 -0.030 0.005 0.168 0.107 0.024 0.165 0.066 0.057 0.087 0.072 0.111 -0.046 0.103 0.116</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.285</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">3.052</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">11.529</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">14.865</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-423.19020561</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-423.17554845</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-423.18287703</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.4012</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2806476E-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="2.1261"
                        xFract="0.25190758"
                        y3="6.32499"
                        yFract="0.7494064"
                        z3="6.43411"
                        zFract="0.28956391"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="2.13182"
                        xFract="0.25258531"
                        y3="-0.0097"
                        yFract="-0.00114929"
                        z3="8.58222"
                        zFract="0.38623852"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="4.23262"
                        xFract="0.50149526"
                        y3="4.21398"
                        yFract="0.49928673"
                        z3="6.43561"
                        zFract="0.28963141"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="4.23171"
                        xFract="0.50138744"
                        y3="6.33308"
                        yFract="0.75036493"
                        z3="8.48932"
                        zFract="0.38205761"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="-0.01301"
                        xFract="-0.00154147"
                        y3="0.00527"
                        yFract="0.00062441"
                        z3="6.45798"
                        zFract="0.29063816"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="0.0054"
                        xFract="0.00063981"
                        y3="4.22598"
                        yFract="0.50070853"
                        z3="6.44514"
                        zFract="0.29006031"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a11"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a12"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a13"
                        x3="4.22796"
                        xFract="0.50094313"
                        y3="0.02826"
                        yFract="0.00334834"
                        z3="6.46052"
                        zFract="0.29075248"/>
                  <atom elementType="Mg"
                        id="a14"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a15"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a16"
                        x3="6.33865"
                        xFract="0.75102488"
                        y3="-0.00885"
                        yFract="-0.00104858"
                        z3="4.24634"
                        zFract="0.19110441"/>
                  <atom elementType="Mg"
                        id="a17"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a18"
                        x3="4.21783"
                        xFract="0.49974289"
                        y3="6.33222"
                        yFract="0.75026303"
                        z3="4.25205"
                        zFract="0.19136139"/>
                  <atom elementType="Mg"
                        id="a19"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a20"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="-0.01691"
                        xFract="-0.00200355"
                        y3="6.33712"
                        yFract="0.7508436"
                        z3="4.27649"
                        zFract="0.1924613"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="6.30821"
                        xFract="0.74741825"
                        y3="0.01745"
                        yFract="0.00206754"
                        z3="8.69616"
                        zFract="0.39136634"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="4.21364"
                        xFract="0.49924645"
                        y3="2.10773"
                        yFract="0.24973104"
                        z3="8.72809"
                        zFract="0.39280333"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="0.00301"
                        xFract="0.00035664"
                        y3="2.10402"
                        yFract="0.24929147"
                        z3="8.75198"
                        zFract="0.39387849"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="2.11767"
                        xFract="0.25090877"
                        y3="-0.01498"
                        yFract="-0.00177488"
                        z3="4.29935"
                        zFract="0.1934901"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.33228"
                        xFract="0.75027014"
                        y3="6.33832"
                        yFract="0.75098578"
                        z3="6.39924"
                        zFract="0.2879946"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="2.12166"
                        xFract="0.25138152"
                        y3="4.21825"
                        yFract="0.49979265"
                        z3="8.67773"
                        zFract="0.3905369"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="6.30616"
                        xFract="0.74717536"
                        y3="4.21968"
                        yFract="0.49996209"
                        z3="8.67885"
                        zFract="0.39058731"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Zn"
                        id="a31"
                        x3="-0.02806"
                        xFract="-0.00332464"
                        y3="6.33142"
                        yFract="0.75016825"
                        z3="8.53433"
                        zFract="0.38408326"/>
                  <atom elementType="Zn"
                        id="a32"
                        x3="4.20962"
                        xFract="0.49877014"
                        y3="2.09624"
                        yFract="0.24836967"
                        z3="4.28389"
                        zFract="0.19279433"/>
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      </module>
   </module>
</module>
