<?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">2023-12-21T20:46:14.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
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                        y3="6.3300"
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                        zFract="0.18991"/>
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                        id="a2"
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                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        xFract="0.7500"
                        y3="4.2200"
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                        z3="0.0000"
                        zFract="0.0000"/>
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                        y3="4.2200"
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                        id="a28"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
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                        zFract="0.37981999"/>
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                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                  <bond atomRefs2="a33 a41" order="S"/>
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                  <bond atomRefs2="a35 a52" order="S"/>
                  <bond atomRefs2="a36 a78" order="S"/>
                  <bond atomRefs2="a36 a71" order="S"/>
                  <bond atomRefs2="a36 a75" order="S"/>
                  <bond atomRefs2="a36 a68" order="S"/>
                  <bond atomRefs2="a37 a42" order="S"/>
                  <bond atomRefs2="a37 a47" order="S"/>
                  <bond atomRefs2="a37 a50" order="S"/>
                  <bond atomRefs2="a37 a67" order="S"/>
                  <bond atomRefs2="a38 a56" order="S"/>
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                  <bond atomRefs2="a38 a51" order="S"/>
                  <bond atomRefs2="a38 a43" order="S"/>
                  <bond atomRefs2="a39 a48" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a39 a45" order="S"/>
                  <bond atomRefs2="a39 a55" order="S"/>
                  <bond atomRefs2="a40 a49" order="S"/>
                  <bond atomRefs2="a40 a50" order="S"/>
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                  <bond atomRefs2="a40 a64" order="S"/>
                  <bond atomRefs2="a40 a52" 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>
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            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
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               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.5000</scalar>
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               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
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               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">590.0000</scalar>
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               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
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               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
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               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.02</scalar>
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               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">--</scalar>
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               <parameter dictRef="v:libxc">
                  <scalar dataType="xsd:string">F</scalar>
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               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
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               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
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               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
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                         dictRef="v:pseudopotential"
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.2">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a43"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a44"
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a18 a44" order="S"/>
                     <bond atomRefs2="a19 a56" order="S"/>
                     <bond atomRefs2="a19 a52" order="S"/>
                     <bond atomRefs2="a19 a51" order="S"/>
                     <bond atomRefs2="a19 a59" order="S"/>
                     <bond atomRefs2="a19 a76" order="S"/>
                     <bond atomRefs2="a19 a49" order="S"/>
                     <bond atomRefs2="a20 a67" order="S"/>
                     <bond atomRefs2="a20 a70" order="S"/>
                     <bond atomRefs2="a20 a64" order="S"/>
                     <bond atomRefs2="a20 a50" order="S"/>
                     <bond atomRefs2="a20 a77" order="S"/>
                     <bond atomRefs2="a21 a57" order="S"/>
                     <bond atomRefs2="a21 a60" order="S"/>
                     <bond atomRefs2="a21 a77" order="S"/>
                     <bond atomRefs2="a21 a50" order="S"/>
                     <bond atomRefs2="a22 a66" order="S"/>
                     <bond atomRefs2="a22 a67" order="S"/>
                     <bond atomRefs2="a22 a62" order="S"/>
                     <bond atomRefs2="a22 a64" order="S"/>
                     <bond atomRefs2="a22 a42" order="S"/>
                     <bond atomRefs2="a23 a51" order="S"/>
                     <bond atomRefs2="a23 a55" order="S"/>
                     <bond atomRefs2="a23 a58" order="S"/>
                     <bond atomRefs2="a23 a75" order="S"/>
                     <bond atomRefs2="a23 a48" order="S"/>
                     <bond atomRefs2="a24 a53" order="S"/>
                     <bond atomRefs2="a24 a58" order="S"/>
                     <bond atomRefs2="a24 a55" order="S"/>
                     <bond atomRefs2="a25 a66" order="S"/>
                     <bond atomRefs2="a25 a65" order="S"/>
                     <bond atomRefs2="a25 a61" order="S"/>
                     <bond atomRefs2="a25 a63" order="S"/>
                     <bond atomRefs2="a25 a41" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a48" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a41" order="S"/>
                     <bond atomRefs2="a26 a63" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a27 a54" order="S"/>
                     <bond atomRefs2="a27 a53" order="S"/>
                     <bond atomRefs2="a27 a59" order="S"/>
                     <bond atomRefs2="a28 a80" order="S"/>
                     <bond atomRefs2="a28 a77" order="S"/>
                     <bond atomRefs2="a28 a60" order="S"/>
                     <bond atomRefs2="a29 a74" order="S"/>
                     <bond atomRefs2="a29 a80" order="S"/>
                     <bond atomRefs2="a29 a72" order="S"/>
                     <bond atomRefs2="a29 a79" order="S"/>
                     <bond atomRefs2="a30 a70" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a30 a72" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a31 a74" order="S"/>
                     <bond atomRefs2="a31 a79" order="S"/>
                     <bond atomRefs2="a31 a73" order="S"/>
                     <bond atomRefs2="a31 a59" order="S"/>
                     <bond atomRefs2="a32 a66" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a32 a63" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a33 a41" order="S"/>
                     <bond atomRefs2="a33 a45" order="S"/>
                     <bond atomRefs2="a33 a48" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a34 a54" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a68" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a47" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a38 a55" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                  </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="4.2277"
                           xFract="0.50091232"
                           y3="6.33694"
                           yFract="0.75082227"
                           z3="4.23421"
                           zFract="0.19055851"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2355"
                           xFract="0.50183649"
                           y3="4.21979"
                           yFract="0.49997512"
                           z3="6.37851"
                           zFract="0.28706166"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.22565"
                           xFract="0.50066943"
                           y3="0.00073"
                           yFract="0.00008649"
                           z3="6.34733"
                           zFract="0.28565842"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.11024"
                           xFract="0.25002844"
                           y3="-0.01211"
                           yFract="-0.00143483"
                           z3="8.40387"
                           zFract="0.37821197"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.0047"
                           xFract="-0.00055687"
                           y3="2.1064"
                           yFract="0.24957346"
                           z3="4.21328"
                           zFract="0.18961656"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.00493"
                           xFract="0.00058412"
                           y3="6.32047"
                           yFract="0.74887085"
                           z3="8.39249"
                           zFract="0.37769982"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.12901"
                           xFract="0.25225237"
                           y3="-0.00184"
                           yFract="-0.00021801"
                           z3="4.21357"
                           zFract="0.18962961"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.22479"
                           xFract="0.50056754"
                           y3="6.33817"
                           yFract="0.75096801"
                           z3="8.39252"
                           zFract="0.37770117"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.00458"
                           xFract="-0.00054265"
                           y3="6.3071"
                           yFract="0.74728673"
                           z3="4.23714"
                           zFract="0.19069037"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="-0.01027"
                           xFract="-0.00121682"
                           y3="-0.00346"
                           yFract="-0.00040995"
                           z3="6.33901"
                           zFract="0.28528398"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.22345"
                           xFract="0.50040877"
                           y3="2.1121"
                           yFract="0.25024882"
                           z3="4.22031"
                           zFract="0.18993294"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.09849"
                           xFract="0.24863626"
                           y3="4.21533"
                           yFract="0.49944668"
                           z3="8.39773"
                           zFract="0.37793564"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.22272"
                           xFract="0.50032227"
                           y3="2.11055"
                           yFract="0.25006517"
                           z3="8.53184"
                           zFract="0.3839712"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.0123"
                           xFract="-0.00145735"
                           y3="4.22585"
                           yFract="0.50069313"
                           z3="6.34286"
                           zFract="0.28545725"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.32543"
                           xFract="0.74945853"
                           y3="-0.00104"
                           yFract="-0.00012322"
                           z3="4.2043"
                           zFract="0.18921242"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.33004"
                           xFract="0.75000474"
                           y3="4.22324"
                           yFract="0.50038389"
                           z3="8.5365"
                           zFract="0.38418092"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.32739"
                           xFract="0.74969076"
                           y3="6.32621"
                           yFract="0.74955095"
                           z3="6.35231"
                           zFract="0.28588254"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.11073"
                           xFract="0.25008649"
                           y3="6.33795"
                           yFract="0.75094194"
                           z3="6.35726"
                           zFract="0.28610531"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.33028"
                           xFract="0.75003318"
                           y3="4.22096"
                           yFract="0.50011374"
                           z3="4.24628"
                           zFract="0.19110171"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.10879"
                           xFract="0.24985664"
                           y3="4.21833"
                           yFract="0.49980213"
                           z3="4.22149"
                           zFract="0.18998605"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.32707"
                           xFract="0.74965284"
                           y3="0.00682"
                           yFract="0.00080806"
                           z3="8.46085"
                           zFract="0.38077633"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31568"
                           xFract="0.74830332"
                           y3="2.12319"
                           yFract="0.2515628"
                           z3="6.3421"
                           zFract="0.28542304"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.00617"
                           xFract="-0.00073104"
                           y3="2.11696"
                           yFract="0.25082464"
                           z3="8.46612"
                           zFract="0.3810135"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.12421"
                           xFract="0.25168365"
                           y3="2.11233"
                           yFract="0.25027607"
                           z3="6.3540"
                           zFract="0.2859586"/>
                     <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="0.00066"
                           xFract="0.0000782"
                           y3="2.08574"
                           yFract="0.24712559"
                           z3="6.2807"
                           zFract="0.28265977"/>
                     <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="2.11538"
                           xFract="0.25063744"
                           y3="-0.00481"
                           yFract="-0.00056991"
                           z3="6.33137"
                           zFract="0.28494014"/>
                     <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="0.06339"
                           xFract="0.00751066"
                           y3="-0.02664"
                           yFract="-0.0031564"
                           z3="4.22508"
                           zFract="0.19014761"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.01549"
                           xFract="0.00183531"
                           y3="-0.0209"
                           yFract="-0.0024763"
                           z3="8.44217"
                           zFract="0.37993564"/>
                     <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="2.1133"
                           xFract="0.250391"
                           y3="2.06399"
                           yFract="0.24454858"
                           z3="4.2157"
                           zFract="0.18972547"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.10923"
                           xFract="0.24990877"
                           y3="2.11267"
                           yFract="0.25031635"
                           z3="8.48137"
                           zFract="0.38169982"/>
                     <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="4.21683"
                           xFract="0.49962441"
                           y3="2.12358"
                           yFract="0.251609"
                           z3="6.19973"
                           zFract="0.27901575"/>
                     <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="6.31935"
                           xFract="0.74873815"
                           y3="-0.01629"
                           yFract="-0.00193009"
                           z3="6.30763"
                           zFract="0.28387174"/>
                     <atom elementType="O"
                           id="a55"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="4.17316"
                           xFract="0.49445024"
                           y3="-0.00116"
                           yFract="-0.00013744"
                           z3="4.25437"
                           zFract="0.1914658"/>
                     <atom elementType="O"
                           id="a57"
                           x3="4.20724"
                           xFract="0.49848815"
                           y3="-0.00589"
                           yFract="-0.00069787"
                           z3="8.44291"
                           zFract="0.37996895"/>
                     <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="6.3311"
                           xFract="0.75013033"
                           y3="2.13181"
                           yFract="0.25258412"
                           z3="4.18454"
                           zFract="0.18832313"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.32893"
                           xFract="0.74987322"
                           y3="2.1017"
                           yFract="0.24901659"
                           z3="8.47086"
                           zFract="0.38122682"/>
                     <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="0.00827"
                           xFract="0.00097986"
                           y3="6.35598"
                           yFract="0.7530782"
                           z3="6.33201"
                           zFract="0.28496895"/>
                     <atom elementType="O"
                           id="a63"
                           x3="2.1100"
                           xFract="0.2500"
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                     <bond atomRefs2="a36 a71" order="S"/>
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                     <bond atomRefs2="a36 a78" 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.5">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="6.33764"
                           yFract="0.75090521"
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                           zFract="0.0000"/>
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                           y3="0.01269"
                           yFract="0.00150355"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="-0.00049408"
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                           zFract="0.18966742"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                           y3="6.3406"
                           yFract="0.75125592"
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                           zFract="0.37729973"/>
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                           y3="6.3300"
                           yFract="0.7500"
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           y3="6.31088"
                           yFract="0.7477346"
                           z3="4.23926"
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                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="-0.00038"
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                           y3="2.11306"
                           yFract="0.25036256"
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                           zFract="0.18867867"/>
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                           z3="8.39783"
                           zFract="0.37794014"/>
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                           xFract="0.49981161"
                           y3="2.1108"
                           yFract="0.25009479"
                           z3="8.55754"
                           zFract="0.38512781"/>
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                           yFract="0.50042773"
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                           zFract="0.28571152"/>
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                           y3="2.1100"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.7500"
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                           yFract="0.0000"
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                           y3="4.22602"
                           yFract="0.50071327"
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                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a40 a52" 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.6">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="4.22073"
                           xFract="0.50008649"
                           y3="6.33836"
                           yFract="0.75099052"
                           z3="4.2375"
                           zFract="0.19070657"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.24293"
                           xFract="0.50271682"
                           y3="4.20172"
                           yFract="0.49783412"
                           z3="6.37365"
                           zFract="0.28684293"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.22685"
                           xFract="0.50081161"
                           y3="0.0250"
                           yFract="0.00296209"
                           z3="6.35021"
                           zFract="0.28578803"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.10243"
                           xFract="0.24910308"
                           y3="-0.0302"
                           yFract="-0.0035782"
                           z3="8.39673"
                           zFract="0.37789064"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.00195"
                           xFract="0.00023104"
                           y3="2.08032"
                           yFract="0.24648341"
                           z3="4.20182"
                           zFract="0.18910081"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.02096"
                           xFract="0.00248341"
                           y3="6.31728"
                           yFract="0.74849289"
                           z3="8.39008"
                           zFract="0.37759136"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.12369"
                           xFract="0.25162204"
                           y3="-0.00656"
                           yFract="-0.00077725"
                           z3="4.21527"
                           zFract="0.18970612"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2180"
                           xFract="0.49976303"
                           y3="6.3431"
                           yFract="0.75155213"
                           z3="8.37441"
                           zFract="0.37688614"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.00128"
                           xFract="0.00015166"
                           y3="6.31478"
                           yFract="0.74819668"
                           z3="4.24145"
                           zFract="0.19088434"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="-0.01174"
                           xFract="-0.001391"
                           y3="0.00279"
                           yFract="0.00033057"
                           z3="6.32029"
                           zFract="0.28444149"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.22099"
                           xFract="0.5001173"
                           y3="2.11405"
                           yFract="0.25047986"
                           z3="4.16376"
                           zFract="0.18738794"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.09034"
                           xFract="0.24767062"
                           y3="4.22515"
                           yFract="0.50061019"
                           z3="8.39792"
                           zFract="0.37794419"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.21398"
                           xFract="0.49928673"
                           y3="2.11106"
                           yFract="0.25012559"
                           z3="8.5840"
                           zFract="0.38631863"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.02807"
                           xFract="-0.00332583"
                           y3="4.2213"
                           yFract="0.50015403"
                           z3="6.35432"
                           zFract="0.285973"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.33347"
                           xFract="0.75041114"
                           y3="-0.00333"
                           yFract="-0.00039455"
                           z3="4.19722"
                           zFract="0.18889379"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.33513"
                           xFract="0.75060782"
                           y3="4.22888"
                           yFract="0.50105213"
                           z3="8.60971"
                           zFract="0.3874757"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.33188"
                           xFract="0.75022275"
                           y3="6.32742"
                           yFract="0.74969431"
                           z3="6.34902"
                           zFract="0.28573447"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.10758"
                           xFract="0.24971327"
                           y3="6.35268"
                           yFract="0.7526872"
                           z3="6.35948"
                           zFract="0.28620522"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.32396"
                           xFract="0.74928436"
                           y3="4.22007"
                           yFract="0.50000829"
                           z3="4.20107"
                           zFract="0.18906706"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.11791"
                           xFract="0.2509372"
                           y3="4.21641"
                           yFract="0.49957464"
                           z3="4.23773"
                           zFract="0.19071692"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.33299"
                           xFract="0.75035427"
                           y3="0.00278"
                           yFract="0.00032938"
                           z3="8.47853"
                           zFract="0.38157201"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.30059"
                           xFract="0.7465154"
                           y3="2.13306"
                           yFract="0.25273223"
                           z3="6.35026"
                           zFract="0.28579028"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.00198"
                           xFract="-0.0002346"
                           y3="2.1180"
                           yFract="0.25094787"
                           z3="8.47836"
                           zFract="0.38156436"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.13766"
                           xFract="0.25327725"
                           y3="2.10452"
                           yFract="0.24935071"
                           z3="6.36661"
                           zFract="0.2865261"/>
                     <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="-0.00831"
                           xFract="-0.0009846"
                           y3="2.08965"
                           yFract="0.24758886"
                           z3="6.27789"
                           zFract="0.2825333"/>
                     <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="2.12686"
                           xFract="0.25199763"
                           y3="-0.0172"
                           yFract="-0.00203791"
                           z3="6.34972"
                           zFract="0.28576598"/>
                     <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="0.07536"
                           xFract="0.00892891"
                           y3="-0.03739"
                           yFract="-0.00443009"
                           z3="4.22278"
                           zFract="0.1900441"/>
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                           id="a47"
                           x3="0.01388"
                           xFract="0.00164455"
                           y3="-0.02244"
                           yFract="-0.00265877"
                           z3="8.43516"
                           zFract="0.37962016"/>
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                           id="a48"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24884123"
                           y3="2.07001"
                           yFract="0.24526185"
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                           zFract="0.18918902"/>
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                           y3="0.0000"
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                     <bond atomRefs2="a32 a66" order="S"/>
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                     <bond atomRefs2="a32 a63" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a33 a41" order="S"/>
                     <bond atomRefs2="a33 a45" order="S"/>
                     <bond atomRefs2="a33 a48" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a34 a54" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
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                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a68" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a47" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a38 a55" order="S"/>
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                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
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                     <bond atomRefs2="a39 a45" order="S"/>
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                     <bond atomRefs2="a40 a50" order="S"/>
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                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a40 a52" 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>
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                           id="a1"
                           x3="4.21585"
                           xFract="0.49950829"
                           y3="6.34072"
                           yFract="0.75127014"
                           z3="4.23542"
                           zFract="0.19061296"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.23881"
                           xFract="0.50222867"
                           y3="4.20258"
                           yFract="0.49793602"
                           z3="6.37153"
                           zFract="0.28674752"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.23257"
                           xFract="0.50148934"
                           y3="0.03195"
                           yFract="0.00378555"
                           z3="6.3481"
                           zFract="0.28569307"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.10048"
                           xFract="0.24887204"
                           y3="-0.03601"
                           yFract="-0.00426659"
                           z3="8.41297"
                           zFract="0.37862151"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.00477"
                           xFract="0.00056517"
                           y3="2.08077"
                           yFract="0.24653673"
                           z3="4.20006"
                           zFract="0.1890216"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.02261"
                           xFract="0.00267891"
                           y3="6.31969"
                           yFract="0.74877844"
                           z3="8.40023"
                           zFract="0.37804815"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.12667"
                           xFract="0.25197512"
                           y3="-0.01071"
                           yFract="-0.00126896"
                           z3="4.21414"
                           zFract="0.18965527"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.21642"
                           xFract="0.49957583"
                           y3="6.34279"
                           yFract="0.7515154"
                           z3="8.37661"
                           zFract="0.37698515"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.00624"
                           xFract="0.00073934"
                           y3="6.31169"
                           yFract="0.74783057"
                           z3="4.23474"
                           zFract="0.19058236"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="-0.01726"
                           xFract="-0.00204502"
                           y3="0.00758"
                           yFract="0.0008981"
                           z3="6.31749"
                           zFract="0.28431548"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.21731"
                           xFract="0.49968128"
                           y3="2.1111"
                           yFract="0.25013033"
                           z3="4.16535"
                           zFract="0.1874595"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.09189"
                           xFract="0.24785427"
                           y3="4.23145"
                           yFract="0.50135664"
                           z3="8.40917"
                           zFract="0.3784505"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.21099"
                           xFract="0.49893246"
                           y3="2.1117"
                           yFract="0.25020142"
                           z3="8.59979"
                           zFract="0.38702925"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.03751"
                           xFract="-0.00444431"
                           y3="4.21797"
                           yFract="0.49975948"
                           z3="6.35533"
                           zFract="0.28601845"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.33296"
                           xFract="0.75035071"
                           y3="-0.00626"
                           yFract="-0.00074171"
                           z3="4.19703"
                           zFract="0.18888524"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.33674"
                           xFract="0.75079858"
                           y3="4.23131"
                           yFract="0.50134005"
                           z3="8.63548"
                           zFract="0.38863546"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.33233"
                           xFract="0.75027607"
                           y3="6.3289"
                           yFract="0.74986967"
                           z3="6.34488"
                           zFract="0.28554815"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.10787"
                           xFract="0.24974763"
                           y3="6.35139"
                           yFract="0.75253436"
                           z3="6.35595"
                           zFract="0.28604635"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.32655"
                           xFract="0.74959123"
                           y3="4.22127"
                           yFract="0.50015047"
                           z3="4.20879"
                           zFract="0.18941449"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.11194"
                           xFract="0.25022986"
                           y3="4.21626"
                           yFract="0.49955687"
                           z3="4.24458"
                           zFract="0.1910252"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.33771"
                           xFract="0.75091351"
                           y3="-0.0018"
                           yFract="-0.00021327"
                           z3="8.48405"
                           zFract="0.38182043"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.30008"
                           xFract="0.74645498"
                           y3="2.13699"
                           yFract="0.25319787"
                           z3="6.35665"
                           zFract="0.28607786"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.0011"
                           xFract="-0.00013033"
                           y3="2.11411"
                           yFract="0.25048697"
                           z3="8.48179"
                           zFract="0.38171872"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.13992"
                           xFract="0.25354502"
                           y3="2.10528"
                           yFract="0.24944076"
                           z3="6.37107"
                           zFract="0.28672682"/>
                     <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="-0.00925"
                           xFract="-0.00109597"
                           y3="2.10123"
                           yFract="0.2489609"
                           z3="6.2850"
                           zFract="0.28285329"/>
                     <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="2.12699"
                           xFract="0.25201303"
                           y3="-0.01689"
                           yFract="-0.00200118"
                           z3="6.34837"
                           zFract="0.28570522"/>
                     <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="0.07909"
                           xFract="0.00937085"
                           y3="-0.03954"
                           yFract="-0.00468483"
                           z3="4.22279"
                           zFract="0.19004455"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.00967"
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                     <bond atomRefs2="a20 a64" order="S"/>
                     <bond atomRefs2="a20 a67" order="S"/>
                     <bond atomRefs2="a20 a50" order="S"/>
                     <bond atomRefs2="a20 a77" order="S"/>
                     <bond atomRefs2="a21 a77" order="S"/>
                     <bond atomRefs2="a21 a57" order="S"/>
                     <bond atomRefs2="a21 a60" order="S"/>
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                     <bond atomRefs2="a22 a62" order="S"/>
                     <bond atomRefs2="a22 a67" order="S"/>
                     <bond atomRefs2="a22 a66" order="S"/>
                     <bond atomRefs2="a22 a42" order="S"/>
                     <bond atomRefs2="a23 a51" order="S"/>
                     <bond atomRefs2="a23 a55" order="S"/>
                     <bond atomRefs2="a23 a58" order="S"/>
                     <bond atomRefs2="a23 a75" order="S"/>
                     <bond atomRefs2="a23 a48" order="S"/>
                     <bond atomRefs2="a24 a53" order="S"/>
                     <bond atomRefs2="a24 a58" order="S"/>
                     <bond atomRefs2="a24 a55" order="S"/>
                     <bond atomRefs2="a25 a65" order="S"/>
                     <bond atomRefs2="a25 a61" order="S"/>
                     <bond atomRefs2="a25 a63" order="S"/>
                     <bond atomRefs2="a25 a66" order="S"/>
                     <bond atomRefs2="a25 a41" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a48" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a41" order="S"/>
                     <bond atomRefs2="a26 a63" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a27 a54" order="S"/>
                     <bond atomRefs2="a27 a53" order="S"/>
                     <bond atomRefs2="a27 a59" order="S"/>
                     <bond atomRefs2="a28 a77" order="S"/>
                     <bond atomRefs2="a28 a80" order="S"/>
                     <bond atomRefs2="a28 a60" order="S"/>
                     <bond atomRefs2="a29 a74" order="S"/>
                     <bond atomRefs2="a29 a80" order="S"/>
                     <bond atomRefs2="a29 a72" order="S"/>
                     <bond atomRefs2="a29 a79" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a72" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a31 a74" order="S"/>
                     <bond atomRefs2="a31 a79" order="S"/>
                     <bond atomRefs2="a31 a73" order="S"/>
                     <bond atomRefs2="a31 a59" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a66" order="S"/>
                     <bond atomRefs2="a32 a63" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a33 a41" order="S"/>
                     <bond atomRefs2="a33 a45" order="S"/>
                     <bond atomRefs2="a33 a48" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a34 a54" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a68" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a47" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a38 a55" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                  </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="4.2095"
                           xFract="0.49875592"
                           y3="6.34379"
                           yFract="0.75163389"
                           z3="4.23271"
                           zFract="0.190491"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.23346"
                           xFract="0.50159479"
                           y3="4.20369"
                           yFract="0.49806754"
                           z3="6.36876"
                           zFract="0.28662286"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.24002"
                           xFract="0.50237204"
                           y3="0.0410"
                           yFract="0.00485782"
                           z3="6.34535"
                           zFract="0.28556931"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.09793"
                           xFract="0.24856991"
                           y3="-0.04356"
                           yFract="-0.00516114"
                           z3="8.4341"
                           zFract="0.37957246"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.00844"
                           xFract="0.0010"
                           y3="2.08135"
                           yFract="0.24660545"
                           z3="4.19778"
                           zFract="0.18891899"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.02475"
                           xFract="0.00293246"
                           y3="6.32281"
                           yFract="0.7491481"
                           z3="8.41344"
                           zFract="0.37864266"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.13054"
                           xFract="0.25243365"
                           y3="-0.01611"
                           yFract="-0.00190877"
                           z3="4.21266"
                           zFract="0.18958866"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.21436"
                           xFract="0.49933175"
                           y3="6.34239"
                           yFract="0.75146801"
                           z3="8.37946"
                           zFract="0.37711341"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.01269"
                           xFract="0.00150355"
                           y3="6.30766"
                           yFract="0.74735308"
                           z3="4.22601"
                           zFract="0.19018947"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="-0.02444"
                           xFract="-0.00289573"
                           y3="0.01382"
                           yFract="0.00163744"
                           z3="6.31383"
                           zFract="0.28415077"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.21253"
                           xFract="0.49911493"
                           y3="2.10726"
                           yFract="0.24967536"
                           z3="4.16741"
                           zFract="0.18755221"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.09392"
                           xFract="0.24809479"
                           y3="4.23965"
                           yFract="0.5023282"
                           z3="8.42381"
                           zFract="0.37910936"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.20708"
                           xFract="0.49846919"
                           y3="2.11253"
                           yFract="0.25029976"
                           z3="8.62034"
                           zFract="0.3879541"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.04979"
                           xFract="-0.00589929"
                           y3="4.21364"
                           yFract="0.49924645"
                           z3="6.35663"
                           zFract="0.28607696"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3323"
                           xFract="0.75027251"
                           y3="-0.01007"
                           yFract="-0.00119313"
                           z3="4.19678"
                           zFract="0.18887399"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.33882"
                           xFract="0.75104502"
                           y3="4.23448"
                           yFract="0.50171564"
                           z3="8.66904"
                           zFract="0.39014581"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.33292"
                           xFract="0.75034597"
                           y3="6.33083"
                           yFract="0.75009834"
                           z3="6.33947"
                           zFract="0.28530468"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.10825"
                           xFract="0.24979265"
                           y3="6.34971"
                           yFract="0.75233531"
                           z3="6.35135"
                           zFract="0.28583933"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.32993"
                           xFract="0.74999171"
                           y3="4.22282"
                           yFract="0.50033412"
                           z3="4.21883"
                           zFract="0.18986634"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.10416"
                           xFract="0.24930806"
                           y3="4.21606"
                           yFract="0.49953318"
                           z3="4.25351"
                           zFract="0.19142709"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.34385"
                           xFract="0.751641"
                           y3="-0.00776"
                           yFract="-0.00091943"
                           z3="8.49122"
                           zFract="0.38214311"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.29941"
                           xFract="0.74637559"
                           y3="2.14209"
                           yFract="0.25380213"
                           z3="6.36495"
                           zFract="0.2864514"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.00004"
                           xFract="0.00000474"
                           y3="2.10905"
                           yFract="0.24988744"
                           z3="8.48625"
                           zFract="0.38191944"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.14285"
                           xFract="0.25389218"
                           y3="2.10628"
                           yFract="0.24955924"
                           z3="6.37688"
                           zFract="0.2869883"/>
                     <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="-0.01048"
                           xFract="-0.00124171"
                           y3="2.1163"
                           yFract="0.25074645"
                           z3="6.29425"
                           zFract="0.28326958"/>
                     <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="2.12716"
                           xFract="0.25203318"
                           y3="-0.01648"
                           yFract="-0.00195261"
                           z3="6.34662"
                           zFract="0.28562646"/>
                     <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="0.08393"
                           xFract="0.00994431"
                           y3="-0.04233"
                           yFract="-0.0050154"
                           z3="4.22281"
                           zFract="0.19004545"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.00418"
                           xFract="0.00049526"
                           y3="-0.01678"
                           yFract="-0.00198815"
                           z3="8.41271"
                           zFract="0.37860981"/>
                     <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="2.10189"
                           xFract="0.2490391"
                           y3="2.07067"
                           yFract="0.24534005"
                           z3="4.21254"
                           zFract="0.18958326"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.10132"
                           xFract="0.24897156"
                           y3="2.1175"
                           yFract="0.25088863"
                           z3="8.51213"
                           zFract="0.38308416"/>
                     <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="0.50068009"
                           y3="2.1439"
                           yFract="0.25401659"
                           z3="6.18722"
                           zFract="0.27845275"/>
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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="0.74759716"
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                           yFract="-0.00226659"
                           z3="6.28709"
                           zFract="0.28294734"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.49257938"
                           y3="-0.00881"
                           yFract="-0.00104384"
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                           zFract="0.19193159"/>
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                           xFract="0.49972393"
                           y3="0.02321"
                           yFract="0.00275"
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                           zFract="0.3799568"/>
                     <atom elementType="O"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="6.34366"
                           xFract="0.75161848"
                           y3="2.11527"
                           yFract="0.25062441"
                           z3="4.16455"
                           zFract="0.18742349"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.33039"
                           xFract="0.75004621"
                           y3="2.09742"
                           yFract="0.24850948"
                           z3="8.52479"
                           zFract="0.38365392"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a62"
                           x3="0.05832"
                           xFract="0.00690995"
                           y3="6.32763"
                           yFract="0.74971919"
                           z3="6.32067"
                           zFract="0.2844586"/>
                     <atom elementType="O"
                           id="a63"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a64"
                           x3="2.26485"
                           xFract="0.26834716"
                           y3="4.24068"
                           yFract="0.50245024"
                           z3="6.37026"
                           zFract="0.28669037"/>
                     <atom elementType="O"
                           id="a65"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
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                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               </molecule>
               <molecule id="calculation.position.10">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.49924645"
                           y3="6.33888"
                           yFract="0.75105213"
                           z3="4.22923"
                           zFract="0.19033438"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
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                           y3="6.3300"
                           yFract="0.7500"
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                           xFract="0.50227014"
                           y3="4.20806"
                           yFract="0.49858531"
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                           zFract="0.28690054"/>
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                           xFract="0.50202962"
                           y3="0.04264"
                           yFract="0.00505213"
                           z3="6.34886"
                           zFract="0.28572727"/>
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                           xFract="0.24944668"
                           y3="-0.04515"
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                           z3="8.43428"
                           zFract="0.37958056"/>
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                           xFract="0.00049763"
                           y3="2.08309"
                           yFract="0.24681161"
                           z3="4.2033"
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                           yFract="0.74860782"
                           z3="8.41147"
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="-0.00173697"
                           z3="4.21478"
                           zFract="0.18968407"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49968365"
                           y3="6.34387"
                           yFract="0.75164336"
                           z3="8.38389"
                           zFract="0.37731278"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
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                     <atom elementType="Mg"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
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                     <atom elementType="Mg"
                           id="a16"
                           x3="0.01347"
                           xFract="0.00159597"
                           y3="6.30621"
                           yFract="0.74718128"
                           z3="4.22344"
                           zFract="0.19007381"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a18"
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                           xFract="-0.00236256"
                           y3="0.01077"
                           yFract="0.00127607"
                           z3="6.31008"
                           zFract="0.283982"/>
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                           xFract="0.49935782"
                           y3="2.10917"
                           yFract="0.24990166"
                           z3="4.1725"
                           zFract="0.18778128"/>
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                           xFract="0.24806398"
                           y3="4.23899"
                           yFract="0.50225"
                           z3="8.4356"
                           zFract="0.37963996"/>
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                           xFract="0.49884597"
                           y3="2.11127"
                           yFract="0.25015047"
                           z3="8.6244"
                           zFract="0.38813681"/>
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                           y3="4.21906"
                           yFract="0.49988863"
                           z3="6.36778"
                           zFract="0.28657876"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a24"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.5000"
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                           y3="2.1100"
                           yFract="0.2500"
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                           y3="-0.0099"
                           yFract="-0.00117299"
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                           zFract="0.18883843"/>
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                           x3="6.33928"
                           xFract="0.75109953"
                           y3="4.23296"
                           yFract="0.50153555"
                           z3="8.67919"
                           zFract="0.39060261"/>
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                           x3="6.33485"
                           xFract="0.75057464"
                           y3="6.33163"
                           yFract="0.75019313"
                           z3="6.34065"
                           zFract="0.28535779"/>
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                           xFract="0.24949052"
                           y3="6.3512"
                           yFract="0.75251185"
                           z3="6.35596"
                           zFract="0.2860468"/>
                     <atom elementType="Zn"
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                           x3="6.32807"
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                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="4.21588"
                           xFract="0.49951185"
                           y3="6.33622"
                           yFract="0.75073697"
                           z3="4.22735"
                           zFract="0.19024977"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.24225"
                           xFract="0.50263626"
                           y3="4.21042"
                           yFract="0.49886493"
                           z3="6.37827"
                           zFract="0.28705086"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.23556"
                           xFract="0.5018436"
                           y3="0.04352"
                           yFract="0.0051564"
                           z3="6.35077"
                           zFract="0.28581323"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.10933"
                           xFract="0.24992062"
                           y3="-0.04601"
                           yFract="-0.00545142"
                           z3="8.43438"
                           zFract="0.37958506"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.00191"
                           xFract="0.0002263"
                           y3="2.08403"
                           yFract="0.24692299"
                           z3="4.20629"
                           zFract="0.18930198"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.01974"
                           xFract="0.00233886"
                           y3="6.31578"
                           yFract="0.74831517"
                           z3="8.4104"
                           zFract="0.37850585"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.12557"
                           xFract="0.25184479"
                           y3="-0.01388"
                           yFract="-0.00164455"
                           z3="4.21593"
                           zFract="0.18973582"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.21894"
                           xFract="0.49987441"
                           y3="6.34467"
                           yFract="0.75173815"
                           z3="8.38629"
                           zFract="0.37742079"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0139"
                           xFract="0.00164692"
                           y3="6.30542"
                           yFract="0.74708768"
                           z3="4.22204"
                           zFract="0.1900108"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a18"
                           x3="-0.01751"
                           xFract="-0.00207464"
                           y3="0.00912"
                           yFract="0.00108057"
                           z3="6.30805"
                           zFract="0.28389064"/>
                     <atom elementType="Mg"
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                           x3="4.21569"
                           xFract="0.49948934"
                           y3="2.1102"
                           yFract="0.2500237"
                           z3="4.17525"
                           zFract="0.18790504"/>
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                           id="a20"
                           x3="2.09352"
                           xFract="0.24804739"
                           y3="4.23863"
                           yFract="0.50220735"
                           z3="8.44198"
                           zFract="0.37992709"/>
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                           x3="4.21198"
                           xFract="0.49904976"
                           y3="2.11059"
                           yFract="0.25006991"
                           z3="8.62659"
                           zFract="0.38823537"/>
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                           x3="-0.05921"
                           xFract="-0.0070154"
                           y3="4.22199"
                           yFract="0.50023578"
                           z3="6.37381"
                           zFract="0.28685014"/>
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                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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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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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a27"
                           x3="6.33163"
                           xFract="0.75019313"
                           y3="-0.0098"
                           yFract="-0.00116114"
                           z3="4.19556"
                           zFract="0.18881908"/>
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                           id="a28"
                           x3="6.33953"
                           xFract="0.75112915"
                           y3="4.23213"
                           yFract="0.5014372"
                           z3="8.68469"
                           zFract="0.39085014"/>
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                           id="a29"
                           x3="6.3359"
                           xFract="0.75069905"
                           y3="6.33206"
                           yFract="0.75024408"
                           z3="6.34128"
                           zFract="0.28538614"/>
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                           id="a30"
                           x3="2.10432"
                           xFract="0.24932701"
                           y3="6.3520"
                           yFract="0.75260664"
                           z3="6.35846"
                           zFract="0.28615932"/>
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                           id="a31"
                           x3="6.32707"
                           xFract="0.74965284"
                           y3="4.21642"
                           yFract="0.49957583"
                           z3="4.23201"
                           zFract="0.1904595"/>
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                           id="a32"
                           x3="2.10659"
                           xFract="0.24959597"
                           y3="4.20817"
                           yFract="0.49859834"
                           z3="4.25632"
                           zFract="0.19155356"/>
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                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.33933"
                           xFract="0.75110545"
                           y3="-0.00834"
                           yFract="-0.00098815"
                           z3="8.49823"
                           zFract="0.3824586"/>
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                           xFract="0.74625829"
                           y3="2.14933"
                           yFract="0.25465995"
                           z3="6.38388"
                           zFract="0.28730333"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="2.10797"
                           yFract="0.24975948"
                           z3="8.49284"
                           zFract="0.38221602"/>
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                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.2500"
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                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a30 a62" order="S"/>
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                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a33 a41" order="S"/>
                     <bond atomRefs2="a33 a45" order="S"/>
                     <bond atomRefs2="a33 a48" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
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                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
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                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a68" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a47" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a55" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
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                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
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                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a40 a52" 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>
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                           id="a1"
                           x3="4.21783"
                           xFract="0.49974289"
                           y3="6.33411"
                           yFract="0.75048697"
                           z3="4.22956"
                           zFract="0.19034923"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22227"
                           xFract="0.50026896"
                           y3="4.21331"
                           yFract="0.49920735"
                           z3="6.39263"
                           zFract="0.28769712"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.23541"
                           xFract="0.50182583"
                           y3="0.04247"
                           yFract="0.00503199"
                           z3="6.35016"
                           zFract="0.28578578"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.11093"
                           xFract="0.25011019"
                           y3="-0.04802"
                           yFract="-0.00568957"
                           z3="8.43524"
                           zFract="0.37962376"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.0011"
                           xFract="-0.00013033"
                           y3="2.08716"
                           yFract="0.24729384"
                           z3="4.21307"
                           zFract="0.18960711"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.01957"
                           xFract="0.00231872"
                           y3="6.3168"
                           yFract="0.74843602"
                           z3="8.41087"
                           zFract="0.378527"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.12756"
                           xFract="0.25208057"
                           y3="-0.01082"
                           yFract="-0.00128199"
                           z3="4.21835"
                           zFract="0.18984473"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.21998"
                           xFract="0.49999763"
                           y3="6.34376"
                           yFract="0.75163033"
                           z3="8.39315"
                           zFract="0.37772952"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.01364"
                           xFract="0.00161611"
                           y3="6.3021"
                           yFract="0.74669431"
                           z3="4.22421"
                           zFract="0.19010846"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="-0.01381"
                           xFract="-0.00163626"
                           y3="0.0067"
                           yFract="0.00079384"
                           z3="6.31133"
                           zFract="0.28403825"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.21868"
                           xFract="0.4998436"
                           y3="2.11107"
                           yFract="0.25012678"
                           z3="4.17868"
                           zFract="0.18805941"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.09725"
                           xFract="0.24848934"
                           y3="4.23724"
                           yFract="0.50204265"
                           z3="8.45226"
                           zFract="0.38038974"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.21481"
                           xFract="0.49938507"
                           y3="2.11156"
                           yFract="0.25018483"
                           z3="8.62722"
                           zFract="0.38826373"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.05886"
                           xFract="-0.00697393"
                           y3="4.22693"
                           yFract="0.50082109"
                           z3="6.38392"
                           zFract="0.28730513"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.33008"
                           xFract="0.75000948"
                           y3="-0.0072"
                           yFract="-0.00085308"
                           z3="4.19782"
                           zFract="0.18892079"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.33768"
                           xFract="0.75090995"
                           y3="4.23015"
                           yFract="0.50120261"
                           z3="8.69105"
                           zFract="0.39113636"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.33672"
                           xFract="0.75079621"
                           y3="6.33653"
                           yFract="0.7507737"
                           z3="6.34525"
                           zFract="0.28556481"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.10628"
                           xFract="0.24955924"
                           y3="6.34771"
                           yFract="0.75209834"
                           z3="6.36852"
                           zFract="0.28661206"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.32532"
                           xFract="0.7494455"
                           y3="4.21139"
                           yFract="0.49897986"
                           z3="4.23382"
                           zFract="0.19054095"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.10699"
                           xFract="0.24964336"
                           y3="4.20248"
                           yFract="0.49792417"
                           z3="4.26261"
                           zFract="0.19183663"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.33931"
                           xFract="0.75110308"
                           y3="-0.00851"
                           yFract="-0.00100829"
                           z3="8.50032"
                           zFract="0.38255266"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.29948"
                           xFract="0.74638389"
                           y3="2.1490"
                           yFract="0.25462085"
                           z3="6.39847"
                           zFract="0.28795995"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.00298"
                           xFract="-0.00035308"
                           y3="2.1037"
                           yFract="0.24925355"
                           z3="8.49724"
                           zFract="0.38241404"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.13765"
                           xFract="0.25327607"
                           y3="2.10773"
                           yFract="0.24973104"
                           z3="6.3954"
                           zFract="0.28782178"/>
                     <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="-0.01224"
                           xFract="-0.00145024"
                           y3="2.13868"
                           yFract="0.2533981"
                           z3="6.30299"
                           zFract="0.28366292"/>
                     <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="2.12305"
                           xFract="0.25154621"
                           y3="-0.01474"
                           yFract="-0.00174645"
                           z3="6.36928"
                           zFract="0.28664626"/>
                     <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="0.09392"
                           xFract="0.01112796"
                           y3="-0.04241"
                           yFract="-0.00502488"
                           z3="4.23163"
                           zFract="0.19044239"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.01334"
                           xFract="0.00158057"
                           y3="-0.02383"
                           yFract="-0.00282346"
                           z3="8.40538"
                           zFract="0.37827993"/>
                     <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="2.09924"
                           xFract="0.24872512"
                           y3="2.0782"
                           yFract="0.24623223"
                           z3="4.23483"
                           zFract="0.19058641"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.10191"
                           xFract="0.24904147"
                           y3="2.11858"
                           yFract="0.25101659"
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                     <bond atomRefs2="a25 a63" order="S"/>
                     <bond atomRefs2="a25 a66" order="S"/>
                     <bond atomRefs2="a25 a41" order="S"/>
                     <bond atomRefs2="a26 a48" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a41" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a63" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a59" order="S"/>
                     <bond atomRefs2="a27 a54" order="S"/>
                     <bond atomRefs2="a27 a53" order="S"/>
                     <bond atomRefs2="a28 a80" order="S"/>
                     <bond atomRefs2="a28 a77" order="S"/>
                     <bond atomRefs2="a28 a60" order="S"/>
                     <bond atomRefs2="a29 a79" order="S"/>
                     <bond atomRefs2="a29 a74" order="S"/>
                     <bond atomRefs2="a29 a80" order="S"/>
                     <bond atomRefs2="a30 a72" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a31 a79" order="S"/>
                     <bond atomRefs2="a31 a74" order="S"/>
                     <bond atomRefs2="a31 a73" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a31 a59" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a66" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a32 a63" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a33 a41" order="S"/>
                     <bond atomRefs2="a33 a45" order="S"/>
                     <bond atomRefs2="a33 a48" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a34 a54" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a68" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a47" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a55" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                  </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="4.21513"
                           xFract="0.49942299"
                           y3="6.33505"
                           yFract="0.75059834"
                           z3="4.23522"
                           zFract="0.19060396"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22949"
                           xFract="0.50112441"
                           y3="4.2129"
                           yFract="0.49915877"
                           z3="6.4002"
                           zFract="0.2880378"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.23634"
                           xFract="0.50193602"
                           y3="0.04115"
                           yFract="0.00487559"
                           z3="6.34936"
                           zFract="0.28574977"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.10801"
                           xFract="0.24976422"
                           y3="-0.04931"
                           yFract="-0.00584242"
                           z3="8.43966"
                           zFract="0.37982268"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.00044"
                           xFract="-0.00005213"
                           y3="2.08738"
                           yFract="0.24731991"
                           z3="4.2155"
                           zFract="0.18971647"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.02313"
                           xFract="0.00274052"
                           y3="6.32085"
                           yFract="0.74891588"
                           z3="8.41646"
                           zFract="0.37877858"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.12897"
                           xFract="0.25224763"
                           y3="-0.01062"
                           yFract="-0.00125829"
                           z3="4.22054"
                           zFract="0.18994329"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.21811"
                           xFract="0.49977607"
                           y3="6.34285"
                           yFract="0.75152251"
                           z3="8.39926"
                           zFract="0.3780045"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.01399"
                           xFract="0.00165758"
                           y3="6.30153"
                           yFract="0.74662678"
                           z3="4.22937"
                           zFract="0.19034068"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="-0.01311"
                           xFract="-0.00155332"
                           y3="0.00704"
                           yFract="0.00083412"
                           z3="6.31636"
                           zFract="0.28426463"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.21935"
                           xFract="0.49992299"
                           y3="2.1103"
                           yFract="0.25003555"
                           z3="4.18089"
                           zFract="0.18815887"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.09991"
                           xFract="0.2488045"
                           y3="4.23749"
                           yFract="0.50207227"
                           z3="8.45997"
                           zFract="0.38073672"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.21469"
                           xFract="0.49937085"
                           y3="2.11218"
                           yFract="0.25025829"
                           z3="8.6271"
                           zFract="0.38825833"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.05594"
                           xFract="-0.00662796"
                           y3="4.22725"
                           yFract="0.500859"
                           z3="6.38635"
                           zFract="0.28741449"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.33043"
                           xFract="0.75005095"
                           y3="-0.0054"
                           yFract="-0.00063981"
                           z3="4.20062"
                           zFract="0.1890468"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.33616"
                           xFract="0.75072986"
                           y3="4.22986"
                           yFract="0.50116825"
                           z3="8.69045"
                           zFract="0.39110936"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3348"
                           xFract="0.75056872"
                           y3="6.3386"
                           yFract="0.75101896"
                           z3="6.34836"
                           zFract="0.28570477"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.10831"
                           xFract="0.24979976"
                           y3="6.34524"
                           yFract="0.75180569"
                           z3="6.37553"
                           zFract="0.28692754"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.32341"
                           xFract="0.74921919"
                           y3="4.21097"
                           yFract="0.49893009"
                           z3="4.23525"
                           zFract="0.19060531"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.10474"
                           xFract="0.24937678"
                           y3="4.20253"
                           yFract="0.49793009"
                           z3="4.26647"
                           zFract="0.19201035"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3412"
                           xFract="0.75132701"
                           y3="-0.00975"
                           yFract="-0.00115521"
                           z3="8.50019"
                           zFract="0.3825468"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.29969"
                           xFract="0.74640877"
                           y3="2.1489"
                           yFract="0.254609"
                           z3="6.4046"
                           zFract="0.28823582"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.00049"
                           xFract="-0.00005806"
                           y3="2.1001"
                           yFract="0.24882701"
                           z3="8.49997"
                           zFract="0.3825369"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1357"
                           xFract="0.25304502"
                           y3="2.11074"
                           yFract="0.25008768"
                           z3="6.39945"
                           zFract="0.28800405"/>
                     <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="-0.01549"
                           xFract="-0.00183531"
                           y3="2.13711"
                           yFract="0.25321209"
                           z3="6.30753"
                           zFract="0.28386724"/>
                     <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="2.12462"
                           xFract="0.25173223"
                           y3="-0.01493"
                           yFract="-0.00176896"
                           z3="6.36814"
                           zFract="0.28659496"/>
                     <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="0.09499"
                           xFract="0.01125474"
                           y3="-0.0435"
                           yFract="-0.00515403"
                           z3="4.23455"
                           zFract="0.19057381"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.01506"
                           xFract="0.00178436"
                           y3="-0.02592"
                           yFract="-0.00307109"
                           z3="8.40818"
                           zFract="0.37840594"/>
                     <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="2.09853"
                           xFract="0.248641"
                           y3="2.08052"
                           yFract="0.24650711"
                           z3="4.23888"
                           zFract="0.19076868"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.10065"
                           xFract="0.24889218"
                           y3="2.11905"
                           yFract="0.25107227"
                           z3="8.52597"
                           zFract="0.38370702"/>
                     <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="4.22915"
                           xFract="0.50108412"
                           y3="2.16327"
                           yFract="0.25631161"
                           z3="6.20915"
                           zFract="0.27943969"/>
                     <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="6.31689"
                           xFract="0.74844668"
                           y3="-0.01648"
                           yFract="-0.00195261"
                           z3="6.29197"
                           zFract="0.28316697"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.49113981"
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                           yFract="-0.00088389"
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                           zFract="0.19215842"/>
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                           xFract="0.49886374"
                           y3="0.02644"
                           yFract="0.0031327"
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                           zFract="0.37989964"/>
                     <atom elementType="O"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.75177251"
                           y3="2.10217"
                           yFract="0.24907227"
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                           zFract="0.18823627"/>
                     <atom elementType="O"
                           id="a60"
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                           xFract="0.75044905"
                           y3="2.07936"
                           yFract="0.24636967"
                           z3="8.55148"
                           zFract="0.38485509"/>
                     <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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                           id="a62"
                           x3="0.09055"
                           xFract="0.01072867"
                           y3="6.30732"
                           yFract="0.7473128"
                           z3="6.33719"
                           zFract="0.28520207"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a64"
                           x3="2.28288"
                           xFract="0.27048341"
                           y3="4.24035"
                           yFract="0.50241114"
                           z3="6.4035"
                           zFract="0.28818632"/>
                     <atom elementType="O"
                           id="a65"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a66"
                           x3="0.00747"
                           xFract="0.00088507"
                           y3="4.21932"
                           yFract="0.49991943"
                           z3="4.28513"
                           zFract="0.19285014"/>
                     <atom elementType="O"
                           id="a67"
                           x3="-0.01092"
                           xFract="-0.00129384"
                           y3="4.23779"
                           yFract="0.50210782"
                           z3="8.49768"
                           zFract="0.38243384"/>
                     <atom elementType="O"
                           id="a68"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="2.11061"
                           xFract="0.25007227"
                           y3="6.33732"
                           yFract="0.7508673"
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                           x3="2.1113"
                           xFract="0.25015403"
                           y3="6.32716"
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                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a33 a41" order="S"/>
                     <bond atomRefs2="a33 a45" order="S"/>
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                     <bond atomRefs2="a34 a54" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
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                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a68" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a47" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a55" order="S"/>
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                     <bond atomRefs2="a39 a48" order="S"/>
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                     <bond atomRefs2="a39 a45" order="S"/>
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                     <bond atomRefs2="a40 a64" order="S"/>
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                  </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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                           x3="4.21164"
                           xFract="0.49900948"
                           y3="6.33596"
                           yFract="0.75070616"
                           z3="4.24378"
                           zFract="0.1909892"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.23584"
                           xFract="0.50187678"
                           y3="4.21289"
                           yFract="0.49915758"
                           z3="6.41391"
                           zFract="0.28865482"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.23765"
                           xFract="0.50209123"
                           y3="0.03905"
                           yFract="0.00462678"
                           z3="6.3481"
                           zFract="0.28569307"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.10414"
                           xFract="0.24930569"
                           y3="-0.05156"
                           yFract="-0.006109"
                           z3="8.44617"
                           zFract="0.38011566"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.00008"
                           xFract="-0.00000948"
                           y3="2.08831"
                           yFract="0.24743009"
                           z3="4.22034"
                           zFract="0.18993429"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0282"
                           xFract="0.00334123"
                           y3="6.32685"
                           yFract="0.74962678"
                           z3="8.42457"
                           zFract="0.37914356"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.13139"
                           xFract="0.25253436"
                           y3="-0.00973"
                           yFract="-0.00115284"
                           z3="4.22417"
                           zFract="0.19010666"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.21565"
                           xFract="0.4994846"
                           y3="6.34136"
                           yFract="0.75134597"
                           z3="8.40938"
                           zFract="0.37845995"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.01443"
                           xFract="0.00170972"
                           y3="6.30004"
                           yFract="0.74645024"
                           z3="4.23718"
                           zFract="0.19069217"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="-0.01137"
                           xFract="-0.00134716"
                           y3="0.00706"
                           yFract="0.00083649"
                           z3="6.32421"
                           zFract="0.28461791"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.22091"
                           xFract="0.50010782"
                           y3="2.10936"
                           yFract="0.24992417"
                           z3="4.18475"
                           zFract="0.18833258"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10447"
                           xFract="0.24934479"
                           y3="4.23757"
                           yFract="0.50208175"
                           z3="8.47307"
                           zFract="0.38132628"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.21509"
                           xFract="0.49941825"
                           y3="2.11327"
                           yFract="0.25038744"
                           z3="8.62704"
                           zFract="0.38825563"/>
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                           id="a22"
                           x3="-0.05169"
                           xFract="-0.00612441"
                           y3="4.2287"
                           yFract="0.50103081"
                           z3="6.39184"
                           zFract="0.28766157"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.33062"
                           xFract="0.75007346"
                           y3="-0.00231"
                           yFract="-0.0002737"
                           z3="4.20508"
                           zFract="0.18924752"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.33361"
                           xFract="0.75042773"
                           y3="4.22905"
                           yFract="0.50107227"
                           z3="8.69086"
                           zFract="0.39112781"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.33221"
                           xFract="0.75026185"
                           y3="6.34246"
                           yFract="0.7514763"
                           z3="6.35361"
                           zFract="0.28594104"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.11161"
                           xFract="0.25019076"
                           y3="6.34084"
                           yFract="0.75128436"
                           z3="6.38759"
                           zFract="0.2874703"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.32032"
                           xFract="0.74885308"
                           y3="4.20936"
                           yFract="0.49873934"
                           z3="4.23766"
                           zFract="0.19071377"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.10159"
                           xFract="0.24900355"
                           y3="4.20148"
                           yFract="0.49780569"
                           z3="4.27327"
                           zFract="0.19231638"/>
                     <atom elementType="Zn"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="6.34389"
                           xFract="0.75164573"
                           y3="-0.01154"
                           yFract="-0.0013673"
                           z3="8.50042"
                           zFract="0.38255716"/>
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                           id="a35"
                           x3="6.30021"
                           xFract="0.74647038"
                           y3="2.1487"
                           yFract="0.25458531"
                           z3="6.41631"
                           zFract="0.28876283"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                     <bond atomRefs2="a30 a72" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
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                     <bond atomRefs2="a31 a79" order="S"/>
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                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a66" order="S"/>
                     <bond atomRefs2="a32 a63" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a33 a41" order="S"/>
                     <bond atomRefs2="a33 a45" order="S"/>
                     <bond atomRefs2="a33 a48" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a34 a54" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a68" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a47" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a38 a55" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                  </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="4.20884"
                           xFract="0.49867773"
                           y3="6.33464"
                           yFract="0.75054976"
                           z3="4.24392"
                           zFract="0.1909955"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22693"
                           xFract="0.50082109"
                           y3="4.21421"
                           yFract="0.49931398"
                           z3="6.41346"
                           zFract="0.28863456"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.23612"
                           xFract="0.50190995"
                           y3="0.03916"
                           yFract="0.00463981"
                           z3="6.3553"
                           zFract="0.2860171"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.10847"
                           xFract="0.24981872"
                           y3="-0.05051"
                           yFract="-0.0059846"
                           z3="8.44708"
                           zFract="0.38015662"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.00021"
                           xFract="0.00002488"
                           y3="2.08536"
                           yFract="0.24708057"
                           z3="4.22022"
                           zFract="0.18992889"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.02919"
                           xFract="0.00345853"
                           y3="6.32209"
                           yFract="0.7490628"
                           z3="8.42689"
                           zFract="0.37924797"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.12499"
                           xFract="0.25177607"
                           y3="-0.01164"
                           yFract="-0.00137915"
                           z3="4.2255"
                           zFract="0.19016652"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.21538"
                           xFract="0.49945261"
                           y3="6.34441"
                           yFract="0.75170735"
                           z3="8.41228"
                           zFract="0.37859046"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.01571"
                           xFract="0.00186137"
                           y3="6.30423"
                           yFract="0.74694668"
                           z3="4.2386"
                           zFract="0.19075608"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="-0.01062"
                           xFract="-0.00125829"
                           y3="0.00701"
                           yFract="0.00083057"
                           z3="6.32178"
                           zFract="0.28450855"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.21776"
                           xFract="0.4997346"
                           y3="2.11038"
                           yFract="0.25004502"
                           z3="4.18909"
                           zFract="0.1885279"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10056"
                           xFract="0.24888152"
                           y3="4.23709"
                           yFract="0.50202488"
                           z3="8.4775"
                           zFract="0.38152565"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.21399"
                           xFract="0.49928791"
                           y3="2.10969"
                           yFract="0.24996327"
                           z3="8.62982"
                           zFract="0.38838074"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.0508"
                           xFract="-0.00601896"
                           y3="4.22931"
                           yFract="0.50110308"
                           z3="6.39441"
                           zFract="0.28777723"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.33302"
                           xFract="0.75035782"
                           y3="-0.00397"
                           yFract="-0.00047038"
                           z3="4.20469"
                           zFract="0.18922997"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.33642"
                           xFract="0.75076066"
                           y3="4.23002"
                           yFract="0.5011872"
                           z3="8.69084"
                           zFract="0.39112691"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.33244"
                           xFract="0.7502891"
                           y3="6.34194"
                           yFract="0.75141469"
                           z3="6.3538"
                           zFract="0.28594959"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.10787"
                           xFract="0.24974763"
                           y3="6.34452"
                           yFract="0.75172038"
                           z3="6.38788"
                           zFract="0.28748335"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.31986"
                           xFract="0.74879858"
                           y3="4.2121"
                           yFract="0.49906398"
                           z3="4.2425"
                           zFract="0.19093159"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1047"
                           xFract="0.24937204"
                           y3="4.20507"
                           yFract="0.49823104"
                           z3="4.27337"
                           zFract="0.19232088"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.34123"
                           xFract="0.75133057"
                           y3="-0.01207"
                           yFract="-0.00143009"
                           z3="8.50178"
                           zFract="0.38261836"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3004"
                           xFract="0.74649289"
                           y3="2.14974"
                           yFract="0.25470853"
                           z3="6.41501"
                           zFract="0.28870432"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.00478"
                           xFract="0.00056635"
                           y3="2.09717"
                           yFract="0.24847986"
                           z3="8.50854"
                           zFract="0.38292259"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.13326"
                           xFract="0.25275592"
                           y3="2.11403"
                           yFract="0.25047749"
                           z3="6.40767"
                           zFract="0.28837399"/>
                     <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="-0.02298"
                           xFract="-0.00272275"
                           y3="2.13214"
                           yFract="0.25262322"
                           z3="6.31665"
                           zFract="0.28427768"/>
                     <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="2.12828"
                           xFract="0.25216588"
                           y3="-0.01497"
                           yFract="-0.0017737"
                           z3="6.37113"
                           zFract="0.28672952"/>
                     <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="0.09766"
                           xFract="0.01157109"
                           y3="-0.04342"
                           yFract="-0.00514455"
                           z3="4.23925"
                           zFract="0.19078533"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.01905"
                           xFract="0.00225711"
                           y3="-0.02983"
                           yFract="-0.00353436"
                           z3="8.41722"
                           zFract="0.37881278"/>
                     <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="2.09844"
                           xFract="0.24863033"
                           y3="2.08416"
                           yFract="0.24693839"
                           z3="4.24845"
                           zFract="0.19119937"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.09832"
                           xFract="0.24861611"
                           y3="2.11877"
                           yFract="0.2510391"
                           z3="8.53682"
                           zFract="0.38419532"/>
                     <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="4.23214"
                           xFract="0.50143839"
                           y3="2.16932"
                           yFract="0.25702844"
                           z3="6.22108"
                           zFract="0.2799766"/>
                     <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="6.31602"
                           xFract="0.7483436"
                           y3="-0.01994"
                           yFract="-0.00236256"
                           z3="6.29887"
                           zFract="0.2834775"/>
                     <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"
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                           x3="4.14276"
                           xFract="0.49084834"
                           y3="-0.00664"
                           yFract="-0.00078673"
                           z3="4.28043"
                           zFract="0.19263861"/>
                     <atom elementType="O"
                           id="a57"
                           x3="4.20803"
                           xFract="0.49858175"
                           y3="0.02287"
                           yFract="0.00270972"
                           z3="8.44157"
                           zFract="0.37990864"/>
                     <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="6.34128"
                           xFract="0.75133649"
                           y3="2.09885"
                           yFract="0.24867891"
                           z3="4.18427"
                           zFract="0.18831098"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.34116"
                           xFract="0.75132227"
                           y3="2.07104"
                           yFract="0.24538389"
                           z3="8.55971"
                           zFract="0.38522547"/>
                     <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="0.09449"
                           xFract="0.0111955"
                           y3="6.31645"
                           yFract="0.74839455"
                           z3="6.34393"
                           zFract="0.2855054"/>
                     <atom elementType="O"
                           id="a63"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a64"
                           x3="2.27023"
                           xFract="0.2689846"
                           y3="4.23906"
                           yFract="0.50225829"
                           z3="6.41753"
                           zFract="0.28881773"/>
                     <atom elementType="O"
                           id="a65"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a66"
                           x3="0.00542"
                           xFract="0.00064218"
                           y3="4.22032"
                           yFract="0.50003791"
                           z3="4.29508"
                           zFract="0.19329793"/>
                     <atom elementType="O"
                           id="a67"
                           x3="-0.01227"
                           xFract="-0.00145379"
                           y3="4.23926"
                           yFract="0.50228199"
                           z3="8.50593"
                           zFract="0.38280513"/>
                     <atom elementType="O"
                           id="a68"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a69"
                           x3="2.11357"
                           xFract="0.25042299"
                           y3="6.33394"
                           yFract="0.75046682"
                           z3="4.08148"
                           zFract="0.18368497"/>
                     <atom elementType="O"
                           id="a70"
                           x3="2.11159"
                           xFract="0.25018839"
                           y3="6.32551"
                           yFract="0.74946801"
                           z3="8.67409"
                           zFract="0.39037309"/>
                     <atom elementType="O"
                           id="a71"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a72"
                           x3="4.1263"
                           xFract="0.4888981"
                           y3="6.28233"
                           yFract="0.7443519"
                           z3="6.33488"
                           zFract="0.28509811"/>
                     <atom elementType="O"
                           id="a73"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a74"
                           x3="6.14864"
                           xFract="0.72851185"
                           y3="4.26803"
                           yFract="0.50569076"
                           z3="6.29391"
                           zFract="0.28325428"/>
                     <atom elementType="O"
                           id="a75"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a76"
                           x3="4.20126"
                           xFract="0.49777962"
                           y3="4.23542"
                           yFract="0.50182701"
                           z3="4.16346"
                           zFract="0.18737444"/>
                     <atom elementType="O"
                           id="a77"
                           x3="4.23209"
                           xFract="0.50143246"
                           y3="4.2080"
                           yFract="0.4985782"
                           z3="8.50887"
                           zFract="0.38293744"/>
                     <atom elementType="O"
                           id="a78"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a79"
                           x3="6.34929"
                           xFract="0.75228555"
                           y3="6.32925"
                           yFract="0.74991114"
                           z3="4.19226"
                           zFract="0.18867057"/>
                     <atom elementType="O"
                           id="a80"
                           x3="6.3427"
                           xFract="0.75150474"
                           y3="6.34783"
                           yFract="0.75211256"
                           z3="8.46423"
                           zFract="0.38092844"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a79" order="S"/>
                     <bond atomRefs2="a1 a71" order="S"/>
                     <bond atomRefs2="a1 a76" order="S"/>
                     <bond atomRefs2="a1 a69" order="S"/>
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                     <bond atomRefs2="a4 a69" order="S"/>
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                     <bond atomRefs2="a4 a68" order="S"/>
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                     <bond atomRefs2="a5 a72" order="S"/>
                     <bond atomRefs2="a5 a52" order="S"/>
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                     <bond atomRefs2="a5 a64" order="S"/>
                     <bond atomRefs2="a6 a52" order="S"/>
                     <bond atomRefs2="a6 a57" order="S"/>
                     <bond atomRefs2="a6 a56" order="S"/>
                     <bond atomRefs2="a6 a54" order="S"/>
                     <bond atomRefs2="a6 a44" order="S"/>
                     <bond atomRefs2="a7 a44" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a7 a57" order="S"/>
                     <bond atomRefs2="a8 a46" order="S"/>
                     <bond atomRefs2="a8 a41" order="S"/>
                     <bond atomRefs2="a8 a42" order="S"/>
                     <bond atomRefs2="a8 a49" order="S"/>
                     <bond atomRefs2="a8 a66" order="S"/>
                     <bond atomRefs2="a9 a62" order="S"/>
                     <bond atomRefs2="a9 a67" order="S"/>
                     <bond atomRefs2="a9 a70" order="S"/>
                     <bond atomRefs2="a10 a61" order="S"/>
                     <bond atomRefs2="a10 a65" order="S"/>
                     <bond atomRefs2="a10 a68" order="S"/>
                     <bond atomRefs2="a11 a46" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a49" order="S"/>
                     <bond atomRefs2="a11 a44" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
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                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a58" order="S"/>
                     <bond atomRefs2="a12 a59" order="S"/>
                     <bond atomRefs2="a12 a53" order="S"/>
                     <bond atomRefs2="a12 a51" order="S"/>
                     <bond atomRefs2="a12 a73" order="S"/>
                     <bond atomRefs2="a13 a72" order="S"/>
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                     <bond atomRefs2="a13 a80" order="S"/>
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                     <bond atomRefs2="a13 a20" order="S"/>
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                     <bond atomRefs2="a15 a46" order="S"/>
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                     <bond atomRefs2="a15 a41" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a16 a62" order="S"/>
                     <bond atomRefs2="a16 a66" order="S"/>
                     <bond atomRefs2="a16 a61" order="S"/>
                     <bond atomRefs2="a16 a69" order="S"/>
                     <bond atomRefs2="a17 a63" order="S"/>
                     <bond atomRefs2="a17 a68" order="S"/>
                     <bond atomRefs2="a17 a65" order="S"/>
                     <bond atomRefs2="a17 a48" order="S"/>
                     <bond atomRefs2="a17 a75" order="S"/>
                     <bond atomRefs2="a18 a46" order="S"/>
                     <bond atomRefs2="a18 a47" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a18 a44" order="S"/>
                     <bond atomRefs2="a19 a52" order="S"/>
                     <bond atomRefs2="a19 a56" order="S"/>
                     <bond atomRefs2="a19 a51" order="S"/>
                     <bond atomRefs2="a19 a59" order="S"/>
                     <bond atomRefs2="a19 a76" order="S"/>
                     <bond atomRefs2="a19 a49" order="S"/>
                     <bond atomRefs2="a20 a70" order="S"/>
                     <bond atomRefs2="a20 a64" order="S"/>
                     <bond atomRefs2="a20 a67" order="S"/>
                     <bond atomRefs2="a20 a50" order="S"/>
                     <bond atomRefs2="a20 a77" order="S"/>
                     <bond atomRefs2="a21 a57" order="S"/>
                     <bond atomRefs2="a21 a60" order="S"/>
                     <bond atomRefs2="a21 a77" order="S"/>
                     <bond atomRefs2="a21 a50" order="S"/>
                     <bond atomRefs2="a22 a62" order="S"/>
                     <bond atomRefs2="a22 a67" order="S"/>
                     <bond atomRefs2="a22 a66" order="S"/>
                     <bond atomRefs2="a22 a42" order="S"/>
                     <bond atomRefs2="a23 a51" order="S"/>
                     <bond atomRefs2="a23 a55" order="S"/>
                     <bond atomRefs2="a23 a58" order="S"/>
                     <bond atomRefs2="a23 a75" order="S"/>
                     <bond atomRefs2="a23 a48" order="S"/>
                     <bond atomRefs2="a24 a58" order="S"/>
                     <bond atomRefs2="a24 a53" order="S"/>
                     <bond atomRefs2="a24 a55" order="S"/>
                     <bond atomRefs2="a25 a65" order="S"/>
                     <bond atomRefs2="a25 a61" order="S"/>
                     <bond atomRefs2="a25 a63" order="S"/>
                     <bond atomRefs2="a25 a41" order="S"/>
                     <bond atomRefs2="a26 a48" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a41" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a63" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a54" order="S"/>
                     <bond atomRefs2="a27 a59" order="S"/>
                     <bond atomRefs2="a27 a53" order="S"/>
                     <bond atomRefs2="a28 a80" order="S"/>
                     <bond atomRefs2="a28 a77" order="S"/>
                     <bond atomRefs2="a28 a60" order="S"/>
                     <bond atomRefs2="a29 a79" order="S"/>
                     <bond atomRefs2="a29 a74" order="S"/>
                     <bond atomRefs2="a29 a80" order="S"/>
                     <bond atomRefs2="a30 a72" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a31 a79" order="S"/>
                     <bond atomRefs2="a31 a74" order="S"/>
                     <bond atomRefs2="a31 a73" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a31 a59" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a66" order="S"/>
                     <bond atomRefs2="a32 a63" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a33 a41" order="S"/>
                     <bond atomRefs2="a33 a45" order="S"/>
                     <bond atomRefs2="a33 a48" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a34 a54" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a68" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a47" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a38 a55" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                  </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">-0.001 0.002 0.005 0.001 0.007 0.005 0.006 0.001 0.006 0.008 0.000 -0.001 0.002 0.001 -0.001 0.006 0.002 0.000 0.003 0.003 0.002 0.001 0.003 0.005 0.003 0.004 -0.003 -0.004 -0.005 -0.001 -0.000 -0.001 0.007 0.003 -0.001 0.006 0.007 0.007 -0.001 -0.000 0.001 0.002 0.002 0.013 0.002 0.006 0.008 -0.003 0.003 0.002 0.003 0.009 0.003 0.010 -0.003 0.010 0.005 -0.001 0.007 0.001 0.009 0.006 0.003 0.004 0.005 0.004 0.004 0.005 0.007 0.008 0.014 0.015 0.006 0.004 0.005 0.012 0.005 0.005 0.009 0.007</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="80">-0.002 -0.000 0.006 -0.003 0.010 0.003 0.010 0.000 0.007 0.009 0.002 -0.001 0.001 0.003 -0.002 0.009 0.002 -0.000 0.005 0.004 0.002 0.002 0.004 0.009 0.004 0.005 -0.003 -0.001 -0.001 -0.001 0.005 -0.000 0.006 0.010 0.002 0.006 0.005 0.008 -0.001 0.002 -0.026 0.011 -0.015 0.192 -0.001 0.084 0.077 -0.101 0.026 0.005 0.025 0.081 0.094 0.177 -0.066 0.137 0.065 -0.063 0.116 0.006 0.126 0.120 -0.027 0.032 0.029 -0.036 0.028 0.043 0.098 0.129 0.170 0.209 0.088 0.049 0.047 0.125 0.095 0.019 0.152 0.169</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="80">1.550 1.239 1.242 1.103 0.953 1.457 1.473 1.528 1.417 1.383 0.001 -0.001 -0.000 0.001 -0.001 0.004 0.000 -0.001 0.002 0.001 -0.434 -0.428 -0.440 -0.292 -0.451 -0.473 0.534 0.391 0.522 0.410 0.019 0.001 -0.003 0.014 0.010 -0.002 -0.004 0.011 -0.006 0.005 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="80">1.547 1.241 1.254 1.102 0.970 1.464 1.488 1.530 1.430 1.400 0.003 -0.003 0.003 0.005 -0.004 0.019 0.004 -0.000 0.010 0.008 -0.430 -0.425 -0.434 -0.278 -0.444 -0.465 0.529 0.387 0.516 0.408 0.023 -0.000 0.010 0.027 0.011 0.009 0.007 0.026 -0.008 0.006 -0.024 0.013 -0.014 0.204 0.001 0.090 0.084 -0.104 0.029 0.007 0.028 0.090 0.097 0.187 -0.069 0.147 0.071 -0.064 0.123 0.007 0.135 0.126 -0.024 0.036 0.034 -0.032 0.032 0.048 0.105 0.137 0.184 0.224 0.094 0.053 0.052 0.137 0.100 0.024 0.161 0.176</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.306</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">2.613</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">12.734</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">15.652</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-422.25685515</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-422.24863087</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-422.25274301</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.4722</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.5526949E-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="4.20884"
                        xFract="0.49867773"
                        y3="6.33464"
                        yFract="0.75054976"
                        z3="4.24392"
                        zFract="0.1909955"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="4.22693"
                        xFract="0.50082109"
                        y3="4.21421"
                        yFract="0.49931398"
                        z3="6.41346"
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                  <bond atomRefs2="a19 a52" order="S"/>
                  <bond atomRefs2="a19 a56" order="S"/>
                  <bond atomRefs2="a19 a51" order="S"/>
                  <bond atomRefs2="a19 a59" order="S"/>
                  <bond atomRefs2="a19 a76" order="S"/>
                  <bond atomRefs2="a19 a49" order="S"/>
                  <bond atomRefs2="a20 a70" order="S"/>
                  <bond atomRefs2="a20 a64" order="S"/>
                  <bond atomRefs2="a20 a67" order="S"/>
                  <bond atomRefs2="a20 a50" order="S"/>
                  <bond atomRefs2="a20 a77" order="S"/>
                  <bond atomRefs2="a21 a57" order="S"/>
                  <bond atomRefs2="a21 a60" order="S"/>
                  <bond atomRefs2="a21 a77" order="S"/>
                  <bond atomRefs2="a21 a50" order="S"/>
                  <bond atomRefs2="a22 a62" order="S"/>
                  <bond atomRefs2="a22 a67" order="S"/>
                  <bond atomRefs2="a22 a66" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a23 a55" order="S"/>
                  <bond atomRefs2="a23 a58" order="S"/>
                  <bond atomRefs2="a23 a75" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a24 a58" order="S"/>
                  <bond atomRefs2="a24 a53" order="S"/>
                  <bond atomRefs2="a24 a55" order="S"/>
                  <bond atomRefs2="a25 a65" order="S"/>
                  <bond atomRefs2="a25 a61" order="S"/>
                  <bond atomRefs2="a25 a63" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a41" order="S"/>
                  <bond atomRefs2="a26 a49" order="S"/>
                  <bond atomRefs2="a26 a63" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
                  <bond atomRefs2="a27 a54" order="S"/>
                  <bond atomRefs2="a27 a59" order="S"/>
                  <bond atomRefs2="a27 a53" order="S"/>
                  <bond atomRefs2="a28 a80" order="S"/>
                  <bond atomRefs2="a28 a77" order="S"/>
                  <bond atomRefs2="a28 a60" order="S"/>
                  <bond atomRefs2="a29 a79" order="S"/>
                  <bond atomRefs2="a29 a74" order="S"/>
                  <bond atomRefs2="a29 a80" order="S"/>
                  <bond atomRefs2="a30 a72" order="S"/>
                  <bond atomRefs2="a30 a62" order="S"/>
                  <bond atomRefs2="a30 a64" order="S"/>
                  <bond atomRefs2="a31 a79" order="S"/>
                  <bond atomRefs2="a31 a74" order="S"/>
                  <bond atomRefs2="a31 a73" order="S"/>
                  <bond atomRefs2="a31 a76" order="S"/>
                  <bond atomRefs2="a31 a59" order="S"/>
                  <bond atomRefs2="a32 a64" order="S"/>
                  <bond atomRefs2="a32 a66" order="S"/>
                  <bond atomRefs2="a32 a63" order="S"/>
                  <bond atomRefs2="a32 a69" order="S"/>
                  <bond atomRefs2="a32 a49" order="S"/>
                  <bond atomRefs2="a32 a76" order="S"/>
                  <bond atomRefs2="a33 a41" order="S"/>
                  <bond atomRefs2="a33 a45" order="S"/>
                  <bond atomRefs2="a33 a48" order="S"/>
                  <bond atomRefs2="a33 a65" order="S"/>
                  <bond atomRefs2="a34 a54" order="S"/>
                  <bond atomRefs2="a34 a60" order="S"/>
                  <bond atomRefs2="a34 a57" order="S"/>
                  <bond atomRefs2="a35 a52" order="S"/>
                  <bond atomRefs2="a35 a60" order="S"/>
                  <bond atomRefs2="a35 a54" order="S"/>
                  <bond atomRefs2="a35 a59" order="S"/>
                  <bond atomRefs2="a35 a74" order="S"/>
                  <bond atomRefs2="a36 a71" order="S"/>
                  <bond atomRefs2="a36 a78" order="S"/>
                  <bond atomRefs2="a36 a75" order="S"/>
                  <bond atomRefs2="a36 a68" order="S"/>
                  <bond atomRefs2="a37 a50" order="S"/>
                  <bond atomRefs2="a37 a42" order="S"/>
                  <bond atomRefs2="a37 a47" order="S"/>
                  <bond atomRefs2="a37 a67" order="S"/>
                  <bond atomRefs2="a38 a55" order="S"/>
                  <bond atomRefs2="a38 a51" order="S"/>
                  <bond atomRefs2="a38 a53" order="S"/>
                  <bond atomRefs2="a38 a56" order="S"/>
                  <bond atomRefs2="a38 a43" order="S"/>
                  <bond atomRefs2="a39 a48" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a39 a45" order="S"/>
                  <bond atomRefs2="a39 a55" order="S"/>
                  <bond atomRefs2="a40 a50" order="S"/>
                  <bond atomRefs2="a40 a49" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a40 a42" order="S"/>
                  <bond atomRefs2="a40 a64" order="S"/>
                  <bond atomRefs2="a40 a52" order="S"/>
               </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>
</module>
