<?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">2023-12-24T13:51:18.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
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                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
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                        y3="0.0000"
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                        zFract="0.09495"/>
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                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a3"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
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                        zFract="0.37981999"/>
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                        zFract="0.0000"/>
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                        x3="2.1100"
                        xFract="0.2500"
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                        zFract="0.0000"/>
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                        id="a7"
                        x3="2.1100"
                        xFract="0.2500"
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                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        y3="6.3300"
                        yFract="0.7500"
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                        y3="2.1100"
                        yFract="0.2500"
                        z3="6.32958876"
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                        y3="6.3300"
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                        zFract="0.37981999"/>
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                        y3="2.1100"
                        yFract="0.2500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a22"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
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                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
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                        id="a26"
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                        y3="0.0000"
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                        y3="2.1100"
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                        id="a28"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        xFract="0.7500"
                        y3="0.0000"
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                        zFract="0.37981999"/>
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                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <bond atomRefs2="a36 a56" order="S"/>
                  <bond atomRefs2="a36 a53" order="S"/>
                  <bond atomRefs2="a36 a55" order="S"/>
                  <bond atomRefs2="a36 a51" order="S"/>
                  <bond atomRefs2="a36 a43" 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 a79" order="S"/>
                  <bond atomRefs2="a38 a72" order="S"/>
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                  <bond atomRefs2="a39 a51" order="S"/>
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                  <bond atomRefs2="a40 a79" order="S"/>
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                  <bond atomRefs2="a40 a59" 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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                  <scalar dataType="xsd:integer">0</scalar>
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               <parameter dictRef="v:sigma">
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               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
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               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
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               <parameter dictRef="v:gga">
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                  <scalar dataType="xsd:string">F</scalar>
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               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
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                  <scalar dataType="xsd:boolean">false</scalar>
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               <parameter dictRef="v:lhfone">
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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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                     <bond atomRefs2="a31 a44" order="S"/>
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                     <bond atomRefs2="a32 a60" order="S"/>
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                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a33 a63" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
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                     <bond atomRefs2="a35 a79" order="S"/>
                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a55" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a43" 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 a79" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="2.1171"
                           xFract="0.25084123"
                           y3="4.2229"
                           yFract="0.5003436"
                           z3="8.43792"
                           zFract="0.37974437"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.0040"
                           xFract="0.00047393"
                           y3="2.11138"
                           yFract="0.25016351"
                           z3="4.21503"
                           zFract="0.18969532"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.00828"
                           xFract="0.00098104"
                           y3="4.21886"
                           yFract="0.49986493"
                           z3="6.33012"
                           zFract="0.28488389"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.32603"
                           xFract="0.74952962"
                           y3="6.33972"
                           yFract="0.75115166"
                           z3="6.34167"
                           zFract="0.28540369"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.21998"
                           xFract="0.49999763"
                           y3="6.32872"
                           yFract="0.74984834"
                           z3="8.42471"
                           zFract="0.37914986"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.11284"
                           xFract="0.25033649"
                           y3="0.0134"
                           yFract="0.00158768"
                           z3="4.23217"
                           zFract="0.1904667"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11865"
                           xFract="0.25102488"
                           y3="6.32147"
                           yFract="0.74898934"
                           z3="6.33825"
                           zFract="0.28524977"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.31846"
                           xFract="0.7486327"
                           y3="4.22472"
                           yFract="0.50055924"
                           z3="8.41998"
                           zFract="0.37893699"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32698"
                           xFract="0.74964218"
                           y3="0.00032"
                           yFract="0.00003791"
                           z3="4.22666"
                           zFract="0.19021872"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="-0.00337"
                           xFract="-0.00039929"
                           y3="6.32199"
                           yFract="0.74905095"
                           z3="4.2288"
                           zFract="0.19031503"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.32542"
                           xFract="0.74945735"
                           y3="2.09881"
                           yFract="0.24867417"
                           z3="6.33092"
                           zFract="0.28491989"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="-0.00073"
                           xFract="-0.00008649"
                           y3="6.33708"
                           yFract="0.75083886"
                           z3="8.41922"
                           zFract="0.37890279"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1169"
                           xFract="0.25081754"
                           y3="2.11107"
                           yFract="0.25012678"
                           z3="6.33485"
                           zFract="0.28509676"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.21619"
                           xFract="0.49954858"
                           y3="2.11205"
                           yFract="0.25024289"
                           z3="4.22529"
                           zFract="0.19015707"/>
                     <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="4.21352"
                           xFract="0.49923223"
                           y3="4.21606"
                           yFract="0.49953318"
                           z3="6.33835"
                           zFract="0.28525428"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.22618"
                           xFract="0.50073223"
                           y3="0.00488"
                           yFract="0.0005782"
                           z3="6.34123"
                           zFract="0.28538389"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.00632"
                           xFract="-0.00074882"
                           y3="0.00079"
                           yFract="0.0000936"
                           z3="6.33525"
                           zFract="0.28511476"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.32739"
                           xFract="0.74969076"
                           y3="-0.00531"
                           yFract="-0.00062915"
                           z3="8.47541"
                           zFract="0.38143159"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.11108"
                           xFract="0.25012796"
                           y3="4.21641"
                           yFract="0.49957464"
                           z3="4.22701"
                           zFract="0.19023447"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.11426"
                           xFract="0.25050474"
                           y3="-0.00339"
                           yFract="-0.00040166"
                           z3="8.43894"
                           zFract="0.37979028"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.22006"
                           xFract="0.50000711"
                           y3="2.10984"
                           yFract="0.24998104"
                           z3="8.44088"
                           zFract="0.37987759"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.00027"
                           xFract="-0.00003199"
                           y3="2.10517"
                           yFract="0.24942773"
                           z3="8.4464"
                           zFract="0.38012601"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.22151"
                           xFract="0.50017891"
                           y3="6.32507"
                           yFract="0.74941588"
                           z3="4.22154"
                           zFract="0.1899883"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.32601"
                           xFract="0.74952725"
                           y3="4.22108"
                           yFract="0.50012796"
                           z3="4.22258"
                           zFract="0.1900351"/>
                     <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="-0.02105"
                           xFract="-0.00249408"
                           y3="2.14019"
                           yFract="0.25357701"
                           z3="6.29694"
                           zFract="0.28339064"/>
                     <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="2.10501"
                           xFract="0.24940877"
                           y3="-0.02221"
                           yFract="-0.00263152"
                           z3="6.30297"
                           zFract="0.28366202"/>
                     <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="0.00402"
                           xFract="0.0004763"
                           y3="-0.00259"
                           yFract="-0.00030687"
                           z3="4.20244"
                           zFract="0.18912871"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.00022"
                           xFract="0.00002607"
                           y3="-0.00618"
                           yFract="-0.00073223"
                           z3="8.45703"
                           zFract="0.38060441"/>
                     <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="2.08857"
                           xFract="0.2474609"
                           y3="2.09599"
                           yFract="0.24834005"
                           z3="4.20462"
                           zFract="0.18922682"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.10926"
                           xFract="0.24991232"
                           y3="2.12251"
                           yFract="0.25148223"
                           z3="8.44993"
                           zFract="0.38028488"/>
                     <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="4.23935"
                           xFract="0.50229265"
                           y3="2.11666"
                           yFract="0.2507891"
                           z3="6.32392"
                           zFract="0.28460486"/>
                     <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="6.33507"
                           xFract="0.75060071"
                           y3="0.00217"
                           yFract="0.00025711"
                           z3="6.27015"
                           zFract="0.28218497"/>
                     <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="4.21544"
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                     <bond atomRefs2="a29 a57" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a30 a63" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a31 a50" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a31 a57" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a32 a60" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a57" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a33 a63" order="S"/>
                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a35 a79" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a36 a55" order="S"/>
                     <bond atomRefs2="a36 a43" 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 a72" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.5">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="2.12424"
                           xFract="0.2516872"
                           y3="4.23183"
                           yFract="0.50140166"
                           z3="8.4437"
                           zFract="0.3800045"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.00184"
                           xFract="0.00021801"
                           y3="2.10278"
                           yFract="0.24914455"
                           z3="4.20508"
                           zFract="0.18924752"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0093"
                           xFract="0.0011019"
                           y3="4.21844"
                           yFract="0.49981517"
                           z3="6.33672"
                           zFract="0.28518092"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.32657"
                           xFract="0.7495936"
                           y3="6.35789"
                           yFract="0.7533045"
                           z3="6.35663"
                           zFract="0.28607696"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.21873"
                           xFract="0.49984953"
                           y3="6.32515"
                           yFract="0.74942536"
                           z3="8.41286"
                           zFract="0.37861656"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.11188"
                           xFract="0.25022275"
                           y3="0.02345"
                           yFract="0.00277844"
                           z3="4.24715"
                           zFract="0.19114086"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.13071"
                           xFract="0.25245379"
                           y3="6.31589"
                           yFract="0.7483282"
                           z3="6.34335"
                           zFract="0.2854793"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.30229"
                           xFract="0.74671682"
                           y3="4.23544"
                           yFract="0.50182938"
                           z3="8.3901"
                           zFract="0.37759226"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32658"
                           xFract="0.74959479"
                           y3="-0.00015"
                           yFract="-0.00001777"
                           z3="4.20627"
                           zFract="0.18930108"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="-0.00089"
                           xFract="-0.00010545"
                           y3="6.31532"
                           yFract="0.74826066"
                           z3="4.24669"
                           zFract="0.19112016"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.32511"
                           xFract="0.74942062"
                           y3="2.07711"
                           yFract="0.24610308"
                           z3="6.33434"
                           zFract="0.28507381"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="-0.00274"
                           xFract="-0.00032464"
                           y3="6.34377"
                           yFract="0.75163152"
                           z3="8.38127"
                           zFract="0.37719487"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.12763"
                           xFract="0.25208886"
                           y3="2.10587"
                           yFract="0.24951066"
                           z3="6.34178"
                           zFract="0.28540864"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.21116"
                           xFract="0.49895261"
                           y3="2.11006"
                           yFract="0.25000711"
                           z3="4.23336"
                           zFract="0.19052025"/>
                     <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="4.20342"
                           xFract="0.49803555"
                           y3="4.20952"
                           yFract="0.49875829"
                           z3="6.35137"
                           zFract="0.28584023"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.23677"
                           xFract="0.50198697"
                           y3="0.0108"
                           yFract="0.00127962"
                           z3="6.35135"
                           zFract="0.28583933"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.01668"
                           xFract="-0.0019763"
                           y3="0.00332"
                           yFract="0.00039336"
                           z3="6.32864"
                           zFract="0.28481728"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3225"
                           xFract="0.74911137"
                           y3="-0.01638"
                           yFract="-0.00194076"
                           z3="8.53951"
                           zFract="0.38431638"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.11186"
                           xFract="0.25022038"
                           y3="4.21675"
                           yFract="0.49961493"
                           z3="4.24364"
                           zFract="0.1909829"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.12085"
                           xFract="0.25128555"
                           y3="-0.01102"
                           yFract="-0.00130569"
                           z3="8.42927"
                           zFract="0.37935509"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.22107"
                           xFract="0.50012678"
                           y3="2.11013"
                           yFract="0.2500154"
                           z3="8.44612"
                           zFract="0.38011341"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.00205"
                           xFract="-0.00024289"
                           y3="2.10079"
                           yFract="0.24890877"
                           z3="8.45246"
                           zFract="0.38039874"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.21771"
                           xFract="0.49972867"
                           y3="6.3232"
                           yFract="0.74919431"
                           z3="4.2298"
                           zFract="0.19036004"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.31995"
                           xFract="0.74880924"
                           y3="4.22099"
                           yFract="0.5001173"
                           z3="4.23821"
                           zFract="0.19073852"/>
                     <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="-0.04758"
                           xFract="-0.00563744"
                           y3="2.20463"
                           yFract="0.26121209"
                           z3="6.24762"
                           zFract="0.28117102"/>
                     <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="2.08631"
                           xFract="0.24719313"
                           y3="-0.05233"
                           yFract="-0.00620024"
                           z3="6.28934"
                           zFract="0.2830486"/>
                     <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="0.00941"
                           xFract="0.00111493"
                           y3="-0.00071"
                           yFract="-0.00008412"
                           z3="4.16713"
                           zFract="0.1875396"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.00197"
                           xFract="0.00023341"
                           y3="-0.01047"
                           yFract="-0.00124052"
                           z3="8.49043"
                           zFract="0.38210756"/>
                     <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="2.04108"
                           xFract="0.24183412"
                           y3="2.08261"
                           yFract="0.24675474"
                           z3="4.17836"
                           zFract="0.188045"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.10803"
                           xFract="0.24976659"
                           y3="2.14262"
                           yFract="0.25386493"
                           z3="8.46784"
                           zFract="0.38109091"/>
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                           id="a51"
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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="0.50602962"
                           y3="2.13949"
                           yFract="0.25349408"
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                           zFract="0.28424932"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75283412"
                           y3="0.00195"
                           yFract="0.00023104"
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                           zFract="0.27974257"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.2500"
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                           xFract="0.0000"
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                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           xFract="0.0000"
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                           yFract="0.5000"
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                           xFract="0.00004265"
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                           yFract="0.49898104"
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                           zFract="0.19316832"/>
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                           xFract="0.2500"
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                           xFract="0.5000"
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                           xFract="0.50141469"
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                           yFract="0.49940877"
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                     <bond atomRefs2="a33 a68" order="S"/>
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                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
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                     <bond atomRefs2="a34 a51" order="S"/>
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                     <bond atomRefs2="a34 a73" order="S"/>
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                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a35 a79" order="S"/>
                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a36 a55" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a43" 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 a72" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
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                     <bond atomRefs2="a39 a58" order="S"/>
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                     <bond atomRefs2="a40 a79" order="S"/>
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                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a59" 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>
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                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="2.12344"
                           xFract="0.25159242"
                           y3="4.23739"
                           yFract="0.50206043"
                           z3="8.4512"
                           zFract="0.38034203"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="-0.00466"
                           xFract="-0.00055213"
                           y3="2.09284"
                           yFract="0.24796682"
                           z3="4.20059"
                           zFract="0.18904545"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0012"
                           xFract="0.00014218"
                           y3="4.21926"
                           yFract="0.49991232"
                           z3="6.3426"
                           zFract="0.28544554"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.33146"
                           xFract="0.75017299"
                           y3="6.36502"
                           yFract="0.75414929"
                           z3="6.35801"
                           zFract="0.28613906"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.21753"
                           xFract="0.49970735"
                           y3="6.32304"
                           yFract="0.74917536"
                           z3="8.41758"
                           zFract="0.37882898"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.10783"
                           xFract="0.24974289"
                           y3="0.01859"
                           yFract="0.00220261"
                           z3="4.24825"
                           zFract="0.19119037"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.13301"
                           xFract="0.2527263"
                           y3="6.31979"
                           yFract="0.74879028"
                           z3="6.33883"
                           zFract="0.28527588"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.29914"
                           xFract="0.7463436"
                           y3="4.24075"
                           yFract="0.50245853"
                           z3="8.38238"
                           zFract="0.37724482"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32949"
                           xFract="0.74993957"
                           y3="-0.00096"
                           yFract="-0.00011374"
                           z3="4.17878"
                           zFract="0.18806391"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.00525"
                           xFract="0.00062204"
                           y3="6.31759"
                           yFract="0.74852962"
                           z3="4.25433"
                           zFract="0.191464"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.32983"
                           xFract="0.74997986"
                           y3="2.06815"
                           yFract="0.24504147"
                           z3="6.33624"
                           zFract="0.28515932"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="-0.00391"
                           xFract="-0.00046327"
                           y3="6.34256"
                           yFract="0.75148815"
                           z3="8.36648"
                           zFract="0.37652925"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.13056"
                           xFract="0.25243602"
                           y3="2.09962"
                           yFract="0.24877014"
                           z3="6.34278"
                           zFract="0.28545365"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.21042"
                           xFract="0.49886493"
                           y3="2.10587"
                           yFract="0.24951066"
                           z3="4.23524"
                           zFract="0.19060486"/>
                     <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="4.20063"
                           xFract="0.49770498"
                           y3="4.20744"
                           yFract="0.49851185"
                           z3="6.35449"
                           zFract="0.28598065"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.24035"
                           xFract="0.50241114"
                           y3="0.01123"
                           yFract="0.00133057"
                           z3="6.34847"
                           zFract="0.28570972"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.01989"
                           xFract="-0.00235664"
                           y3="0.00494"
                           yFract="0.00058531"
                           z3="6.31596"
                           zFract="0.28424662"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.32058"
                           xFract="0.74888389"
                           y3="-0.0214"
                           yFract="-0.00253555"
                           z3="8.56295"
                           zFract="0.38537129"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.11144"
                           xFract="0.25017062"
                           y3="4.22104"
                           yFract="0.50012322"
                           z3="4.25199"
                           zFract="0.19135869"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.12262"
                           xFract="0.25149526"
                           y3="-0.01475"
                           yFract="-0.00174763"
                           z3="8.42053"
                           zFract="0.37896175"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.22199"
                           xFract="0.50023578"
                           y3="2.11059"
                           yFract="0.25006991"
                           z3="8.44984"
                           zFract="0.38028083"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.0035"
                           xFract="-0.00041469"
                           y3="2.10181"
                           yFract="0.24902962"
                           z3="8.45094"
                           zFract="0.38033033"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.21234"
                           xFract="0.49909242"
                           y3="6.32677"
                           yFract="0.7496173"
                           z3="4.23597"
                           zFract="0.19063771"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
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                     <bond atomRefs2="a23 a76" order="S"/>
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                     <bond atomRefs2="a24 a53" order="S"/>
                     <bond atomRefs2="a24 a55" order="S"/>
                     <bond atomRefs2="a25 a77" order="S"/>
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                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a31 a50" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
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                     <bond atomRefs2="a32 a77" order="S"/>
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                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a33 a63" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a35 a79" order="S"/>
                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a36 a55" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a43" 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 a72" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.8">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="2.11773"
                           xFract="0.25091588"
                           y3="4.2360"
                           yFract="0.50189573"
                           z3="8.46239"
                           zFract="0.38084563"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="-0.00034"
                           xFract="-0.00004028"
                           y3="2.10963"
                           yFract="0.24995616"
                           z3="4.19702"
                           zFract="0.18888479"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.0024"
                           xFract="-0.00028436"
                           y3="4.21605"
                           yFract="0.49953199"
                           z3="6.33999"
                           zFract="0.28532808"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.33422"
                           xFract="0.7505"
                           y3="6.37098"
                           yFract="0.75485545"
                           z3="6.35773"
                           zFract="0.28612646"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.21374"
                           xFract="0.49925829"
                           y3="6.32782"
                           yFract="0.74974171"
                           z3="8.43854"
                           zFract="0.37977228"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.10544"
                           xFract="0.24945972"
                           y3="0.02284"
                           yFract="0.00270616"
                           z3="4.24543"
                           zFract="0.19106346"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.13547"
                           xFract="0.25301777"
                           y3="6.31154"
                           yFract="0.7478128"
                           z3="6.34619"
                           zFract="0.28560711"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.29444"
                           xFract="0.74578673"
                           y3="4.2447"
                           yFract="0.50292654"
                           z3="8.39296"
                           zFract="0.37772097"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.33186"
                           xFract="0.75022038"
                           y3="-0.00414"
                           yFract="-0.00049052"
                           z3="4.19493"
                           zFract="0.18879073"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.00075"
                           xFract="0.00008886"
                           y3="6.3115"
                           yFract="0.74780806"
                           z3="4.25334"
                           zFract="0.19141944"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.34276"
                           xFract="0.75151185"
                           y3="2.05925"
                           yFract="0.24398697"
                           z3="6.33991"
                           zFract="0.28532448"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="-0.0011"
                           xFract="-0.00013033"
                           y3="6.35311"
                           yFract="0.75273815"
                           z3="8.38072"
                           zFract="0.37717012"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.13673"
                           xFract="0.25316706"
                           y3="2.09314"
                           yFract="0.24800237"
                           z3="6.3435"
                           zFract="0.28548605"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.20517"
                           xFract="0.49824289"
                           y3="2.10887"
                           yFract="0.24986611"
                           z3="4.23248"
                           zFract="0.19048065"/>
                     <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="4.19422"
                           xFract="0.4969455"
                           y3="4.2094"
                           yFract="0.49874408"
                           z3="6.35325"
                           zFract="0.28592484"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.25276"
                           xFract="0.50388152"
                           y3="0.00984"
                           yFract="0.00116588"
                           z3="6.35307"
                           zFract="0.28591674"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.0240"
                           xFract="-0.0028436"
                           y3="0.01464"
                           yFract="0.0017346"
                           z3="6.31461"
                           zFract="0.28418587"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.32511"
                           xFract="0.74942062"
                           y3="-0.02009"
                           yFract="-0.00238033"
                           z3="8.59057"
                           zFract="0.38661431"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.11321"
                           xFract="0.25038033"
                           y3="4.2154"
                           yFract="0.49945498"
                           z3="4.26295"
                           zFract="0.19185194"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.11688"
                           xFract="0.25081517"
                           y3="-0.01347"
                           yFract="-0.00159597"
                           z3="8.4277"
                           zFract="0.37928443"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.21898"
                           xFract="0.49987915"
                           y3="2.10829"
                           yFract="0.24979739"
                           z3="8.4609"
                           zFract="0.38077858"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.00178"
                           xFract="0.0002109"
                           y3="2.09104"
                           yFract="0.24775355"
                           z3="8.44606"
                           zFract="0.38011071"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.21509"
                           xFract="0.49941825"
                           y3="6.32857"
                           yFract="0.74983057"
                           z3="4.24036"
                           zFract="0.19083528"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.31542"
                           xFract="0.74827251"
                           y3="4.22374"
                           yFract="0.50044313"
                           z3="4.25652"
                           zFract="0.19156256"/>
                     <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="-0.03832"
                           xFract="-0.00454028"
                           y3="2.26099"
                           yFract="0.26788981"
                           z3="6.24527"
                           zFract="0.28106526"/>
                     <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="2.04083"
                           xFract="0.2418045"
                           y3="-0.04819"
                           yFract="-0.00570972"
                           z3="6.31052"
                           zFract="0.2840018"/>
                     <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="0.00435"
                           xFract="0.0005154"
                           y3="-0.00729"
                           yFract="-0.00086374"
                           z3="4.14506"
                           zFract="0.18654635"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.00503"
                           xFract="0.00059597"
                           y3="-0.00088"
                           yFract="-0.00010427"
                           z3="8.5069"
                           zFract="0.38284878"/>
                     <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="1.98475"
                           xFract="0.23515995"
                           y3="2.08407"
                           yFract="0.24692773"
                           z3="4.17097"
                           zFract="0.18771242"/>
                     <atom elementType="O"
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                           x3="2.11063"
                           xFract="0.25007464"
                           y3="2.15597"
                           yFract="0.25544668"
                           z3="8.47358"
                           zFract="0.38134923"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="4.28756"
                           xFract="0.50800474"
                           y3="2.18903"
                           yFract="0.25936374"
                           z3="6.30659"
                           zFract="0.28382493"/>
                     <atom elementType="O"
                           id="a53"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.75782464"
                           y3="0.00039"
                           yFract="0.00004621"
                           z3="6.22108"
                           zFract="0.2799766"/>
                     <atom elementType="O"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49886611"
                           y3="-0.02329"
                           yFract="-0.00275948"
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                           zFract="0.19039829"/>
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                           xFract="0.50000592"
                           y3="-0.0087"
                           yFract="-0.00103081"
                           z3="8.46524"
                           zFract="0.3809739"/>
                     <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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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a36 a43" 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 a72" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.10">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="2.11688"
                           xFract="0.25081517"
                           y3="4.22875"
                           yFract="0.50103673"
                           z3="8.46323"
                           zFract="0.38088344"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="-0.00478"
                           xFract="-0.00056635"
                           y3="2.11079"
                           yFract="0.2500936"
                           z3="4.19777"
                           zFract="0.18891854"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.01131"
                           xFract="-0.00134005"
                           y3="4.23489"
                           yFract="0.50176422"
                           z3="6.34985"
                           zFract="0.28577183"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.33586"
                           xFract="0.75069431"
                           y3="6.36435"
                           yFract="0.75406991"
                           z3="6.36496"
                           zFract="0.28645185"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.21552"
                           xFract="0.49946919"
                           y3="6.32922"
                           yFract="0.74990758"
                           z3="8.43953"
                           zFract="0.37981683"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.10125"
                           xFract="0.24896327"
                           y3="0.02026"
                           yFract="0.00240047"
                           z3="4.24878"
                           zFract="0.19121422"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.13161"
                           xFract="0.25256043"
                           y3="6.30795"
                           yFract="0.74738744"
                           z3="6.34697"
                           zFract="0.28564221"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.29141"
                           xFract="0.74542773"
                           y3="4.24111"
                           yFract="0.50250118"
                           z3="8.39932"
                           zFract="0.3780072"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.33491"
                           xFract="0.75058175"
                           y3="-0.0034"
                           yFract="-0.00040284"
                           z3="4.19821"
                           zFract="0.18893834"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.00395"
                           xFract="0.00046801"
                           y3="6.31189"
                           yFract="0.74785427"
                           z3="4.24937"
                           zFract="0.19124077"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.34528"
                           xFract="0.75181043"
                           y3="2.06809"
                           yFract="0.24503436"
                           z3="6.34028"
                           zFract="0.28534113"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="-0.00153"
                           xFract="-0.00018128"
                           y3="6.35469"
                           yFract="0.75292536"
                           z3="8.38387"
                           zFract="0.37731188"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.15095"
                           xFract="0.2548519"
                           y3="2.08652"
                           yFract="0.24721801"
                           z3="6.34425"
                           zFract="0.2855198"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.20341"
                           xFract="0.49803436"
                           y3="2.11259"
                           yFract="0.25030687"
                           z3="4.22973"
                           zFract="0.19035689"/>
                     <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="4.1946"
                           xFract="0.49699052"
                           y3="4.20908"
                           yFract="0.49870616"
                           z3="6.35662"
                           zFract="0.28607651"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2566"
                           xFract="0.50433649"
                           y3="0.01154"
                           yFract="0.0013673"
                           z3="6.36124"
                           zFract="0.28628443"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.01571"
                           xFract="-0.00186137"
                           y3="0.0163"
                           yFract="0.00193128"
                           z3="6.31361"
                           zFract="0.28414086"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.32567"
                           xFract="0.74948697"
                           y3="-0.01493"
                           yFract="-0.00176896"
                           z3="8.60296"
                           zFract="0.38717192"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.11963"
                           xFract="0.251141"
                           y3="4.2107"
                           yFract="0.4988981"
                           z3="4.26447"
                           zFract="0.19192034"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.11729"
                           xFract="0.25086374"
                           y3="-0.0072"
                           yFract="-0.00085308"
                           z3="8.43388"
                           zFract="0.37956256"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.21914"
                           xFract="0.4998981"
                           y3="2.10966"
                           yFract="0.24995972"
                           z3="8.4630"
                           zFract="0.38087309"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0055"
                           xFract="0.00065166"
                           y3="2.08787"
                           yFract="0.24737796"
                           z3="8.44296"
                           zFract="0.3799712"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2160"
                           xFract="0.49952607"
                           y3="6.32949"
                           yFract="0.74993957"
                           z3="4.23759"
                           zFract="0.19071062"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.30911"
                           xFract="0.74752488"
                           y3="4.22148"
                           yFract="0.50017536"
                           z3="4.25707"
                           zFract="0.19158731"/>
                     <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="-0.03811"
                           xFract="-0.0045154"
                           y3="2.25835"
                           yFract="0.26757701"
                           z3="6.24899"
                           zFract="0.28123267"/>
                     <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="2.0212"
                           xFract="0.23947867"
                           y3="-0.04149"
                           yFract="-0.00491588"
                           z3="6.30696"
                           zFract="0.28384158"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a46"
                           x3="0.0045"
                           xFract="0.00053318"
                           y3="-0.00893"
                           yFract="-0.00105806"
                           z3="4.14526"
                           zFract="0.18655536"/>
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                           id="a47"
                           x3="0.00639"
                           xFract="0.00075711"
                           y3="-0.00272"
                           yFract="-0.00032227"
                           z3="8.51424"
                           zFract="0.38317912"/>
                     <atom elementType="O"
                           id="a48"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a49"
                           x3="1.97267"
                           xFract="0.23372867"
                           y3="2.08517"
                           yFract="0.24705806"
                           z3="4.17244"
                           zFract="0.18777858"/>
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                           xFract="0.25066114"
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                     <bond atomRefs2="a36 a55" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a36 a43" 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 a72" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
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                     <bond atomRefs2="a39 a58" order="S"/>
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                     <bond atomRefs2="a40 a79" order="S"/>
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                     <bond atomRefs2="a40 a59" order="S"/>
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="2.11783"
                           xFract="0.25092773"
                           y3="4.22697"
                           yFract="0.50082583"
                           z3="8.46204"
                           zFract="0.38082988"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="-0.00289"
                           xFract="-0.00034242"
                           y3="2.11134"
                           yFract="0.25015877"
                           z3="4.2025"
                           zFract="0.18913141"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.00942"
                           xFract="-0.00111611"
                           y3="4.22511"
                           yFract="0.50060545"
                           z3="6.35069"
                           zFract="0.28580963"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.33376"
                           xFract="0.7504455"
                           y3="6.3639"
                           yFract="0.75401659"
                           z3="6.37064"
                           zFract="0.28670747"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.21514"
                           xFract="0.49942417"
                           y3="6.32845"
                           yFract="0.74981635"
                           z3="8.43935"
                           zFract="0.37980873"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.0996"
                           xFract="0.24876777"
                           y3="0.02098"
                           yFract="0.00248578"
                           z3="4.25005"
                           zFract="0.19127138"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12991"
                           xFract="0.252359"
                           y3="6.3055"
                           yFract="0.74709716"
                           z3="6.35015"
                           zFract="0.28578533"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.28937"
                           xFract="0.74518602"
                           y3="4.23829"
                           yFract="0.50216706"
                           z3="8.40506"
                           zFract="0.37826553"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.33662"
                           xFract="0.75078436"
                           y3="-0.00135"
                           yFract="-0.00015995"
                           z3="4.20007"
                           zFract="0.18902205"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.00414"
                           xFract="0.00049052"
                           y3="6.31159"
                           yFract="0.74781872"
                           z3="4.2480"
                           zFract="0.19117912"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.34772"
                           xFract="0.75209953"
                           y3="2.07363"
                           yFract="0.24569076"
                           z3="6.34099"
                           zFract="0.28537309"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="-0.00173"
                           xFract="-0.00020498"
                           y3="6.35577"
                           yFract="0.75305332"
                           z3="8.38861"
                           zFract="0.3775252"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.16042"
                           xFract="0.25597393"
                           y3="2.0837"
                           yFract="0.24688389"
                           z3="6.34354"
                           zFract="0.28548785"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.20251"
                           xFract="0.49792773"
                           y3="2.11342"
                           yFract="0.25040521"
                           z3="4.22778"
                           zFract="0.19026913"/>
                     <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="4.19534"
                           xFract="0.4970782"
                           y3="4.20993"
                           yFract="0.49880687"
                           z3="6.36132"
                           zFract="0.28628803"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.25993"
                           xFract="0.50473104"
                           y3="0.01291"
                           yFract="0.00152962"
                           z3="6.36631"
                           zFract="0.2865126"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.01523"
                           xFract="-0.0018045"
                           y3="0.01788"
                           yFract="0.00211848"
                           z3="6.31427"
                           zFract="0.28417057"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.32651"
                           xFract="0.74958649"
                           y3="-0.0116"
                           yFract="-0.00137441"
                           z3="8.60734"
                           zFract="0.38736904"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.12104"
                           xFract="0.25130806"
                           y3="4.20607"
                           yFract="0.49834953"
                           z3="4.26581"
                           zFract="0.19198065"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.11688"
                           xFract="0.25081517"
                           y3="-0.00466"
                           yFract="-0.00055213"
                           z3="8.43805"
                           zFract="0.37975023"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2211"
                           xFract="0.50013033"
                           y3="2.1122"
                           yFract="0.25026066"
                           z3="8.46299"
                           zFract="0.38087264"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.00759"
                           xFract="0.00089929"
                           y3="2.08695"
                           yFract="0.24726896"
                           z3="8.43864"
                           zFract="0.37977678"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.21666"
                           xFract="0.49960427"
                           y3="6.33108"
                           yFract="0.75012796"
                           z3="4.23819"
                           zFract="0.19073762"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.30728"
                           xFract="0.74730806"
                           y3="4.21974"
                           yFract="0.49996919"
                           z3="4.25676"
                           zFract="0.19157336"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a42"
                           x3="-0.04066"
                           xFract="-0.00481754"
                           y3="2.2605"
                           yFract="0.26783175"
                           z3="6.25121"
                           zFract="0.28133258"/>
                     <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="2.01404"
                           xFract="0.23863033"
                           y3="-0.03805"
                           yFract="-0.00450829"
                           z3="6.3070"
                           zFract="0.28384338"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00064692"
                           y3="-0.0096"
                           yFract="-0.00113744"
                           z3="4.14324"
                           zFract="0.18646445"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a22 a63" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a56" order="S"/>
                     <bond atomRefs2="a23 a51" order="S"/>
                     <bond atomRefs2="a23 a76" order="S"/>
                     <bond atomRefs2="a24 a58" order="S"/>
                     <bond atomRefs2="a24 a53" order="S"/>
                     <bond atomRefs2="a24 a55" order="S"/>
                     <bond atomRefs2="a25 a77" order="S"/>
                     <bond atomRefs2="a25 a52" order="S"/>
                     <bond atomRefs2="a25 a72" order="S"/>
                     <bond atomRefs2="a26 a57" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a26 a54" order="S"/>
                     <bond atomRefs2="a27 a41" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a48" order="S"/>
                     <bond atomRefs2="a27 a65" order="S"/>
                     <bond atomRefs2="a28 a44" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a57" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a30 a63" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a31 a50" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a31 a57" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a57" order="S"/>
                     <bond atomRefs2="a32 a60" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a33 a63" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a35 a79" order="S"/>
                     <bond atomRefs2="a36 a55" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a36 a43" 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 a72" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a59" 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.13">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="2.11891"
                           xFract="0.25105569"
                           y3="4.22891"
                           yFract="0.50105569"
                           z3="8.46274"
                           zFract="0.38086139"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.0003"
                           xFract="0.00003555"
                           y3="2.11112"
                           yFract="0.2501327"
                           z3="4.20476"
                           zFract="0.18923312"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.0116"
                           xFract="-0.00137441"
                           y3="4.22532"
                           yFract="0.50063033"
                           z3="6.35009"
                           zFract="0.28578263"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3321"
                           xFract="0.75024882"
                           y3="6.36684"
                           yFract="0.75436493"
                           z3="6.37534"
                           zFract="0.28691899"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.21355"
                           xFract="0.49923578"
                           y3="6.32711"
                           yFract="0.74965758"
                           z3="8.44172"
                           zFract="0.37991539"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.09983"
                           xFract="0.24879502"
                           y3="0.02248"
                           yFract="0.00266351"
                           z3="4.25053"
                           zFract="0.19129298"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12777"
                           xFract="0.25210545"
                           y3="6.3052"
                           yFract="0.74706161"
                           z3="6.3547"
                           zFract="0.2859901"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.28945"
                           xFract="0.7451955"
                           y3="4.23836"
                           yFract="0.50217536"
                           z3="8.41122"
                           zFract="0.37854275"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.33769"
                           xFract="0.75091114"
                           y3="0.00116"
                           yFract="0.00013744"
                           z3="4.20298"
                           zFract="0.18915302"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0022"
                           xFract="0.00026066"
                           y3="6.31111"
                           yFract="0.74776185"
                           z3="4.25168"
                           zFract="0.19134473"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.34795"
                           xFract="0.75212678"
                           y3="2.07505"
                           yFract="0.245859"
                           z3="6.34252"
                           zFract="0.28544194"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="-0.00238"
                           xFract="-0.00028199"
                           y3="6.35605"
                           yFract="0.75308649"
                           z3="8.39297"
                           zFract="0.37772142"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.16741"
                           xFract="0.25680213"
                           y3="2.08198"
                           yFract="0.24668009"
                           z3="6.34349"
                           zFract="0.2854856"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.20236"
                           xFract="0.49790995"
                           y3="2.11311"
                           yFract="0.25036848"
                           z3="4.22747"
                           zFract="0.19025518"/>
                     <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="4.19684"
                           xFract="0.49725592"
                           y3="4.21219"
                           yFract="0.49907464"
                           z3="6.36618"
                           zFract="0.28650675"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.26259"
                           xFract="0.50504621"
                           y3="0.01456"
                           yFract="0.00172512"
                           z3="6.36905"
                           zFract="0.28663591"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.0186"
                           xFract="-0.00220379"
                           y3="0.0178"
                           yFract="0.002109"
                           z3="6.31729"
                           zFract="0.28430648"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.32766"
                           xFract="0.74972275"
                           y3="-0.01051"
                           yFract="-0.00124526"
                           z3="8.60763"
                           zFract="0.38738209"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.11942"
                           xFract="0.25111611"
                           y3="4.20287"
                           yFract="0.49797038"
                           z3="4.26742"
                           zFract="0.19205311"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.11529"
                           xFract="0.25062678"
                           y3="-0.00484"
                           yFract="-0.00057346"
                           z3="8.44133"
                           zFract="0.37989784"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.22279"
                           xFract="0.50033057"
                           y3="2.11454"
                           yFract="0.25053791"
                           z3="8.46257"
                           zFract="0.38085374"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.00984"
                           xFract="0.00116588"
                           y3="2.0874"
                           yFract="0.24732227"
                           z3="8.43648"
                           zFract="0.37967957"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2166"
                           xFract="0.49959716"
                           y3="6.33238"
                           yFract="0.75028199"
                           z3="4.24217"
                           zFract="0.19091674"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.30827"
                           xFract="0.74742536"
                           y3="4.21978"
                           yFract="0.49997393"
                           z3="4.25782"
                           zFract="0.19162106"/>
                     <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="-0.0436"
                           xFract="-0.00516588"
                           y3="2.25926"
                           yFract="0.26768483"
                           z3="6.25257"
                           zFract="0.28139379"/>
                     <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="2.01496"
                           xFract="0.23873934"
                           y3="-0.03375"
                           yFract="-0.00399882"
                           z3="6.31019"
                           zFract="0.28398695"/>
                     <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="0.00569"
                           xFract="0.00067417"
                           y3="-0.00923"
                           yFract="-0.0010936"
                           z3="4.1388"
                           zFract="0.18626463"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.00953"
                           xFract="0.00112915"
                           y3="-0.0009"
                           yFract="-0.00010664"
                           z3="8.53348"
                           zFract="0.384045"/>
                     <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="1.95998"
                           xFract="0.23222512"
                           y3="2.0835"
                           yFract="0.24686019"
                           z3="4.16786"
                           zFract="0.18757246"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.12135"
                           xFract="0.25134479"
                           y3="2.15094"
                           yFract="0.25485071"
                           z3="8.49362"
                           zFract="0.38225113"/>
                     <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="4.3078"
                           xFract="0.51040284"
                           y3="2.22913"
                           yFract="0.26411493"
                           z3="6.29666"
                           zFract="0.28337804"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.76052014"
                           y3="0.00465"
                           yFract="0.00055095"
                           z3="6.23213"
                           zFract="0.2804739"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           xFract="0.49877962"
                           y3="0.00555"
                           yFract="0.00065758"
                           z3="4.26688"
                           zFract="0.1920288"/>
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                           x3="4.21397"
                           xFract="0.49928555"
                           y3="-0.00629"
                           yFract="-0.00074526"
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                           zFract="0.38030603"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a59"
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                           xFract="0.76616706"
                           y3="2.09941"
                           yFract="0.24874526"
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                           zFract="0.19055896"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.33123"
                           xFract="0.75014573"
                           y3="2.11216"
                           yFract="0.25025592"
                           z3="8.48379"
                           zFract="0.38180873"/>
                     <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="0.00142"
                           xFract="0.00016825"
                           y3="6.22223"
                           yFract="0.73723104"
                           z3="6.34035"
                           zFract="0.28534428"/>
                     <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="1.93759"
                           xFract="0.22957227"
                           y3="4.22645"
                           yFract="0.50076422"
                           z3="6.38374"
                           zFract="0.28729703"/>
                     <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="-0.00324"
                           xFract="-0.00038389"
                           y3="4.22633"
                           yFract="0.50075"
                           z3="4.32734"
                           zFract="0.19474977"/>
                     <atom elementType="O"
                           id="a67"
                           x3="0.00712"
                           xFract="0.0008436"
                           y3="4.23064"
                           yFract="0.50126066"
                           z3="8.40268"
                           zFract="0.37815842"/>
                     <atom elementType="O"
                           id="a68"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a36 a55" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a36 a43" 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"/>
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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>
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                  <atomArray>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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"
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                           x3="2.11948"
                           xFract="0.25112322"
                           y3="4.23035"
                           yFract="0.5012263"
                           z3="8.46334"
                           zFract="0.38088839"/>
                     <atom elementType="Ni"
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                           x3="0.00211"
                           xFract="0.00025"
                           y3="2.11092"
                           yFract="0.250109"
                           z3="4.20563"
                           zFract="0.18927228"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.01322"
                           xFract="-0.00156635"
                           y3="4.22662"
                           yFract="0.50078436"
                           z3="6.34961"
                           zFract="0.28576103"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.33129"
                           xFract="0.75015284"
                           y3="6.36877"
                           yFract="0.7545936"
                           z3="6.37765"
                           zFract="0.28702295"/>
                     <atom elementType="Ni"
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                           x3="4.21258"
                           xFract="0.49912085"
                           y3="6.32635"
                           yFract="0.74956754"
                           z3="8.44325"
                           zFract="0.37998425"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.10017"
                           xFract="0.24883531"
                           y3="0.02335"
                           yFract="0.00276659"
                           z3="4.25068"
                           zFract="0.19129973"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12661"
                           xFract="0.25196801"
                           y3="6.30531"
                           yFract="0.74707464"
                           z3="6.35721"
                           zFract="0.28610306"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.28976"
                           xFract="0.74523223"
                           y3="4.23875"
                           yFract="0.50222156"
                           z3="8.41445"
                           zFract="0.37868812"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.33816"
                           xFract="0.75096682"
                           y3="0.00251"
                           yFract="0.00029739"
                           z3="4.2046"
                           zFract="0.18922592"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.00094"
                           xFract="0.00011137"
                           y3="6.31084"
                           yFract="0.74772986"
                           z3="4.25418"
                           zFract="0.19145725"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.34779"
                           xFract="0.75210782"
                           y3="2.07528"
                           yFract="0.24588626"
                           z3="6.34341"
                           zFract="0.285482"/>
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                           id="a20"
                           x3="-0.00277"
                           xFract="-0.0003282"
                           y3="6.3561"
                           yFract="0.75309242"
                           z3="8.39517"
                           zFract="0.37782043"/>
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                           id="a21"
                           x3="2.17072"
                           xFract="0.25719431"
                           y3="2.08123"
                           yFract="0.24659123"
                           z3="6.34355"
                           zFract="0.2854883"/>
                     <atom elementType="Cu"
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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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                           xFract="0.49791232"
                           y3="2.1128"
                           yFract="0.25033175"
                           z3="4.2275"
                           zFract="0.19025653"/>
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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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                           xFract="0.497359"
                           y3="4.21352"
                           yFract="0.49923223"
                           z3="6.36871"
                           zFract="0.28662061"/>
                     <atom elementType="Cu"
                           id="a26"
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                           xFract="0.50519905"
                           y3="0.01545"
                           yFract="0.00183057"
                           z3="6.37017"
                           zFract="0.28668632"/>
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                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a28"
                           x3="-0.0208"
                           xFract="-0.00246445"
                           y3="0.01756"
                           yFract="0.00208057"
                           z3="6.31914"
                           zFract="0.28438974"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3283"
                           xFract="0.74979858"
                           y3="-0.01021"
                           yFract="-0.00120972"
                           z3="8.60728"
                           zFract="0.38736634"/>
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                           id="a30"
                           x3="2.11821"
                           xFract="0.25097275"
                           y3="4.20139"
                           yFract="0.49779502"
                           z3="4.26829"
                           zFract="0.19209226"/>
                     <atom elementType="Zn"
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                           x3="2.11432"
                           xFract="0.25051185"
                           y3="-0.00525"
                           yFract="-0.00062204"
                           z3="8.44292"
                           zFract="0.3799694"/>
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                           id="a32"
                           x3="4.22363"
                           xFract="0.50043009"
                           y3="2.11572"
                           yFract="0.25067773"
                           z3="8.46231"
                           zFract="0.38084203"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2200"
                           xFract="0.5000"
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                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a58" order="S"/>
                     <bond atomRefs2="a12 a44" order="S"/>
                     <bond atomRefs2="a12 a49" order="S"/>
                     <bond atomRefs2="a12 a43" order="S"/>
                     <bond atomRefs2="a12 a46" order="S"/>
                     <bond atomRefs2="a12 a56" order="S"/>
                     <bond atomRefs2="a13 a69" order="S"/>
                     <bond atomRefs2="a13 a70" order="S"/>
                     <bond atomRefs2="a13 a64" order="S"/>
                     <bond atomRefs2="a13 a62" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a72" order="S"/>
                     <bond atomRefs2="a14 a77" order="S"/>
                     <bond atomRefs2="a14 a80" order="S"/>
                     <bond atomRefs2="a14 a74" order="S"/>
                     <bond atomRefs2="a14 a60" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a15 a68" order="S"/>
                     <bond atomRefs2="a15 a63" order="S"/>
                     <bond atomRefs2="a15 a65" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a75" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a71" order="S"/>
                     <bond atomRefs2="a16 a78" order="S"/>
                     <bond atomRefs2="a16 a75" order="S"/>
                     <bond atomRefs2="a16 a68" order="S"/>
                     <bond atomRefs2="a17 a53" order="S"/>
                     <bond atomRefs2="a17 a59" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a54" order="S"/>
                     <bond atomRefs2="a17 a56" order="S"/>
                     <bond atomRefs2="a18 a69" order="S"/>
                     <bond atomRefs2="a18 a61" order="S"/>
                     <bond atomRefs2="a18 a62" order="S"/>
                     <bond atomRefs2="a18 a66" order="S"/>
                     <bond atomRefs2="a19 a52" order="S"/>
                     <bond atomRefs2="a19 a59" order="S"/>
                     <bond atomRefs2="a19 a54" order="S"/>
                     <bond atomRefs2="a19 a60" order="S"/>
                     <bond atomRefs2="a19 a74" order="S"/>
                     <bond atomRefs2="a20 a67" order="S"/>
                     <bond atomRefs2="a20 a62" order="S"/>
                     <bond atomRefs2="a20 a70" order="S"/>
                     <bond atomRefs2="a21 a44" order="S"/>
                     <bond atomRefs2="a21 a50" order="S"/>
                     <bond atomRefs2="a21 a64" order="S"/>
                     <bond atomRefs2="a21 a52" order="S"/>
                     <bond atomRefs2="a22 a65" order="S"/>
                     <bond atomRefs2="a22 a61" order="S"/>
                     <bond atomRefs2="a22 a63" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a56" order="S"/>
                     <bond atomRefs2="a23 a51" order="S"/>
                     <bond atomRefs2="a23 a76" order="S"/>
                     <bond atomRefs2="a24 a58" order="S"/>
                     <bond atomRefs2="a24 a53" order="S"/>
                     <bond atomRefs2="a24 a55" order="S"/>
                     <bond atomRefs2="a25 a77" order="S"/>
                     <bond atomRefs2="a25 a52" order="S"/>
                     <bond atomRefs2="a25 a72" order="S"/>
                     <bond atomRefs2="a26 a57" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a26 a54" order="S"/>
                     <bond atomRefs2="a27 a41" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a48" order="S"/>
                     <bond atomRefs2="a27 a65" order="S"/>
                     <bond atomRefs2="a28 a44" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a57" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a63" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a31 a50" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a31 a57" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a57" order="S"/>
                     <bond atomRefs2="a32 a60" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a33 a63" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a35 a79" order="S"/>
                     <bond atomRefs2="a36 a55" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a36 a43" 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 a72" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a59" 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">0.000 0.001 0.003 0.001 0.007 0.005 -0.000 -0.001 0.000 0.007 -0.001 0.001 0.001 0.002 0.002 0.002 -0.000 0.002 0.001 0.002 0.002 0.012 0.002 0.007 -0.003 0.004 0.006 -0.002 0.003 -0.000 0.010 0.008 0.003 0.004 0.001 0.009 0.002 -0.000 -0.000 0.001 0.009 0.005 0.014 -0.002 0.005 0.006 -0.003 0.006 0.007 0.002 0.007 -0.003 0.005 0.004 0.002 -0.003 0.000 -0.004 0.002 -0.002 0.009 0.005 0.007 0.003 0.001 0.010 0.006 0.006 0.002 0.007 0.004 0.010 0.003 0.005 0.003 0.003 0.006 0.001 0.005 0.005</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="80">-0.004 -0.003 0.011 -0.001 0.006 0.006 -0.002 -0.003 -0.001 0.010 -0.002 0.003 0.001 0.000 0.002 0.002 0.000 0.004 0.003 0.003 0.003 0.010 0.003 0.006 0.002 -0.000 0.007 0.003 0.002 0.001 0.003 0.007 0.004 0.006 0.003 0.009 0.004 0.001 -0.004 0.003 0.086 0.019 0.191 -0.083 0.040 0.054 -0.091 0.056 0.027 -0.039 0.056 -0.102 0.056 0.002 -0.004 -0.053 -0.064 -0.076 -0.011 -0.041 0.108 0.055 0.059 0.089 -0.017 0.083 0.071 0.072 0.046 0.062 0.045 0.095 0.002 0.050 0.035 0.018 0.021 -0.009 0.061 0.064</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="80">1.181 1.191 1.201 0.987 1.325 1.298 1.391 0.371 1.512 1.463 -0.001 0.002 0.000 -0.001 0.000 0.000 0.000 0.002 0.001 0.001 -0.439 -0.318 -0.362 -0.421 -0.302 -0.396 -0.324 -0.289 -0.452 0.477 -0.010 0.003 0.008 0.008 0.005 0.007 0.002 0.002 -0.007 0.007 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">1.177 1.189 1.214 0.987 1.338 1.308 1.389 0.367 1.512 1.480 -0.004 0.006 0.002 0.001 0.004 0.005 0.000 0.008 0.005 0.006 -0.433 -0.297 -0.357 -0.409 -0.304 -0.393 -0.311 -0.288 -0.446 0.479 0.002 0.018 0.015 0.018 0.009 0.025 0.008 0.004 -0.011 0.011 0.095 0.024 0.205 -0.085 0.045 0.061 -0.094 0.061 0.034 -0.037 0.063 -0.106 0.061 0.006 -0.003 -0.056 -0.064 -0.080 -0.009 -0.043 0.118 0.060 0.066 0.091 -0.017 0.094 0.077 0.078 0.049 0.069 0.050 0.105 0.005 0.055 0.038 0.022 0.027 -0.008 0.065 0.069</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.260</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">1.141</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">9.124</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">10.524</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-422.99095820</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-422.97770517</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-422.98433168</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.6351</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2971069E-02</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Ni"
                        id="a1"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <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="2.11929"
                        xFract="0.25110071"
                        y3="4.22833"
                        yFract="0.50098697"
                        z3="8.46709"
                        zFract="0.38105716"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="-0.00159"
                        xFract="-0.00018839"
                        y3="2.10924"
                        yFract="0.24990995"
                        z3="4.20364"
                        zFract="0.18918272"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="-0.01235"
                        xFract="-0.00146327"
                        y3="4.22632"
                        yFract="0.50074882"
                        z3="6.35489"
                        zFract="0.28599865"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="6.32958"
                        xFract="0.74995024"
                        y3="6.3703"
                        yFract="0.75477488"
                        z3="6.37951"
                        zFract="0.28710666"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="4.21218"
                        xFract="0.49907346"
                        y3="6.32585"
                        yFract="0.74950829"
                        z3="8.44561"
                        zFract="0.38009046"/>
                  <atom elementType="Mg"
                        id="a11"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a12"
                        x3="2.10066"
                        xFract="0.24889336"
                        y3="0.02239"
                        yFract="0.00265284"
                        z3="4.25223"
                        zFract="0.19136949"/>
                  <atom elementType="Mg"
                        id="a13"
                        x3="2.12636"
                        xFract="0.25193839"
                        y3="6.30653"
                        yFract="0.74721919"
                        z3="6.35821"
                        zFract="0.28614806"/>
                  <atom elementType="Mg"
                        id="a14"
                        x3="6.29146"
                        xFract="0.74543365"
                        y3="4.2401"
                        yFract="0.50238152"
                        z3="8.41935"
                        zFract="0.37890864"/>
                  <atom elementType="Mg"
                        id="a15"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a16"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a17"
                        x3="6.33818"
                        xFract="0.75096919"
                        y3="0.00404"
                        yFract="0.00047867"
                        z3="4.20537"
                        zFract="0.18926058"/>
                  <atom elementType="Mg"
                        id="a18"
                        x3="0.0003"
                        xFract="0.00003555"
                        y3="6.31226"
                        yFract="0.7478981"
                        z3="4.25636"
                        zFract="0.19155536"/>
                  <atom elementType="Mg"
                        id="a19"
                        x3="6.3483"
                        xFract="0.75216825"
                        y3="2.07515"
                        yFract="0.24587085"
                        z3="6.34589"
                        zFract="0.28559361"/>
                  <atom elementType="Mg"
                        id="a20"
                        x3="-0.00439"
                        xFract="-0.00052014"
                        y3="6.35597"
                        yFract="0.75307701"
                        z3="8.39764"
                        zFract="0.37793159"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="2.17257"
                        xFract="0.25741351"
                        y3="2.08172"
                        yFract="0.24664929"
                        z3="6.34636"
                        zFract="0.28561476"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="4.20316"
                        xFract="0.49800474"
                        y3="2.11421"
                        yFract="0.25049882"
                        z3="4.22929"
                        zFract="0.19033708"/>
                  <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="4.19992"
                        xFract="0.49762085"
                        y3="4.21454"
                        yFract="0.49935308"
                        z3="6.37136"
                        zFract="0.28673987"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.2634"
                        xFract="0.50514218"
                        y3="0.01697"
                        yFract="0.00201066"
                        z3="6.37118"
                        zFract="0.28673177"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="-0.01873"
                        xFract="-0.00221919"
                        y3="0.01832"
                        yFract="0.00217062"
                        z3="6.32347"
                        zFract="0.28458461"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="6.32859"
                        xFract="0.74983294"
                        y3="-0.00949"
                        yFract="-0.00112441"
                        z3="8.60743"
                        zFract="0.38737309"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="2.11728"
                        xFract="0.25086256"
                        y3="4.20122"
                        yFract="0.49777488"
                        z3="4.27003"
                        zFract="0.19217057"/>
                  <atom elementType="Zn"
                        id="a31"
                        x3="2.1134"
                        xFract="0.25040284"
                        y3="-0.00407"
                        yFract="-0.00048223"
                        z3="8.4466"
                        zFract="0.38013501"/>
                  <atom elementType="Zn"
                        id="a32"
                        x3="4.22247"
                        xFract="0.50029265"
                        y3="2.11638"
                        yFract="0.25075592"
                        z3="8.46368"
                        zFract="0.38090369"/>
                  <atom elementType="Zn"
                        id="a33"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Zn"
                        id="a34"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Zn"
                        id="a35"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Zn"
                        id="a36"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Zn"
                        id="a37"
                        x3="0.01418"
                        xFract="0.00168009"
                        y3="2.08981"
                        yFract="0.24760782"
                        z3="8.43713"
                        zFract="0.37970882"/>
                  <atom elementType="Zn"
                        id="a38"
                        x3="4.21535"
                        xFract="0.49944905"
                        y3="6.33204"
                        yFract="0.75024171"
                        z3="4.24793"
                        zFract="0.19117597"/>
                  <atom elementType="Zn"
                        id="a39"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Zn"
                        id="a40"
                        x3="6.30894"
                        xFract="0.74750474"
                        y3="4.22088"
                        yFract="0.50010427"
                        z3="4.26055"
                        zFract="0.19174392"/>
                  <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="-0.04756"
                        xFract="-0.00563507"
                        y3="2.25613"
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      </module>
   </module>
</module>
