<?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">2023-12-24T15:36:52.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
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                        zFract="0.18991"/>
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                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a3"
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                        zFract="0.0000"/>
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                        id="a28"
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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>
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                  <bond atomRefs2="a39 a41" order="S"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2759.510000000007</scalar>
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               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</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>
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                           xFract="0.0000"
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                           yFract="0.7500"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a4"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a5"
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                           y3="0.0000"
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                           id="a6"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a7"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="6.32959"
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a9"
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                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="4.2198"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
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                           z3="4.2198"
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                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.4396"
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                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
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                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="0.0000"
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                           id="a18"
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                     <bond atomRefs2="a26 a42" order="S"/>
                     <bond atomRefs2="a26 a47" order="S"/>
                     <bond atomRefs2="a26 a50" order="S"/>
                     <bond atomRefs2="a26 a67" order="S"/>
                     <bond atomRefs2="a27 a62" order="S"/>
                     <bond atomRefs2="a27 a67" order="S"/>
                     <bond atomRefs2="a27 a70" order="S"/>
                     <bond atomRefs2="a28 a54" order="S"/>
                     <bond atomRefs2="a28 a60" order="S"/>
                     <bond atomRefs2="a28 a57" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a29 a42" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a29 a41" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a30 a58" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a55" order="S"/>
                     <bond atomRefs2="a31 a78" order="S"/>
                     <bond atomRefs2="a31 a71" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a31 a68" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a32 a41" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a63" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a35 a79" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a38 a41" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a40 a71" 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="-0.0063"
                           xFract="-0.00074645"
                           y3="6.32976"
                           yFract="0.74997156"
                           z3="4.22672"
                           zFract="0.19022142"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="-0.00527"
                           xFract="-0.00062441"
                           y3="4.21988"
                           yFract="0.49998578"
                           z3="6.34454"
                           zFract="0.28553285"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.00697"
                           xFract="-0.00082583"
                           y3="0.00063"
                           yFract="0.00007464"
                           z3="6.3563"
                           zFract="0.28606211"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.22082"
                           xFract="0.50009716"
                           y3="2.10799"
                           yFract="0.24976185"
                           z3="8.43067"
                           zFract="0.37941809"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.33388"
                           xFract="0.75045972"
                           y3="2.10869"
                           yFract="0.24984479"
                           z3="6.34882"
                           zFract="0.28572547"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2318"
                           xFract="0.5013981"
                           y3="2.11397"
                           yFract="0.25047038"
                           z3="4.20084"
                           zFract="0.18905671"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.2253"
                           xFract="0.50062796"
                           y3="6.33543"
                           yFract="0.75064336"
                           z3="8.43304"
                           zFract="0.37952475"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10658"
                           xFract="0.24959479"
                           y3="4.21902"
                           yFract="0.49988389"
                           z3="4.21506"
                           zFract="0.18969667"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.09778"
                           xFract="0.24855213"
                           y3="0.00627"
                           yFract="0.00074289"
                           z3="8.4322"
                           zFract="0.37948695"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.22998"
                           xFract="0.50118246"
                           y3="4.20962"
                           yFract="0.49877014"
                           z3="6.32771"
                           zFract="0.28477543"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1024"
                           xFract="0.24909953"
                           y3="2.10744"
                           yFract="0.24969668"
                           z3="6.33895"
                           zFract="0.28528128"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.34338"
                           xFract="0.75158531"
                           y3="4.2135"
                           yFract="0.49922986"
                           z3="8.42813"
                           zFract="0.37930378"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.09216"
                           xFract="0.24788626"
                           y3="6.33255"
                           yFract="0.75030213"
                           z3="6.33449"
                           zFract="0.28508056"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.32931"
                           xFract="0.74991825"
                           y3="4.21884"
                           yFract="0.49986256"
                           z3="4.22015"
                           zFract="0.18992574"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.32966"
                           xFract="0.74995972"
                           y3="0.00033"
                           yFract="0.0000391"
                           z3="4.22221"
                           zFract="0.19001845"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-0.00124"
                           xFract="-0.00014692"
                           y3="2.10761"
                           yFract="0.24971682"
                           z3="8.46021"
                           zFract="0.38074752"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.00097"
                           xFract="0.00011493"
                           y3="6.33121"
                           yFract="0.75014336"
                           z3="8.47186"
                           zFract="0.38127183"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.33696"
                           xFract="0.75082464"
                           y3="0.0059"
                           yFract="0.00069905"
                           z3="8.47411"
                           zFract="0.38137309"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.00711"
                           xFract="-0.00084242"
                           y3="2.11057"
                           yFract="0.25006754"
                           z3="4.22658"
                           zFract="0.19021512"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.22832"
                           xFract="0.50098578"
                           y3="0.00654"
                           yFract="0.00077488"
                           z3="6.3360"
                           zFract="0.28514851"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.10255"
                           xFract="0.2491173"
                           y3="4.21716"
                           yFract="0.49966351"
                           z3="8.44818"
                           zFract="0.38020612"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.22827"
                           xFract="0.50097986"
                           y3="6.3275"
                           yFract="0.74970379"
                           z3="4.21667"
                           zFract="0.18976913"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.34179"
                           xFract="0.75139692"
                           y3="6.33401"
                           yFract="0.75047512"
                           z3="6.34201"
                           zFract="0.28541899"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.10818"
                           xFract="0.24978436"
                           y3="-0.00016"
                           yFract="-0.00001896"
                           z3="4.2317"
                           zFract="0.19044554"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="-0.00448"
                           xFract="-0.00053081"
                           y3="2.1135"
                           yFract="0.25041469"
                           z3="6.29005"
                           zFract="0.28308056"/>
                     <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="2.09569"
                           xFract="0.2483045"
                           y3="0.00109"
                           yFract="0.00012915"
                           z3="6.33958"
                           zFract="0.28530963"/>
                     <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="0.00533"
                           xFract="0.00063152"
                           y3="-0.02149"
                           yFract="-0.00254621"
                           z3="4.23436"
                           zFract="0.19056526"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.00633"
                           xFract="-0.00075"
                           y3="0.0050"
                           yFract="0.00059242"
                           z3="8.42714"
                           zFract="0.37925923"/>
                     <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="2.13111"
                           xFract="0.25250118"
                           y3="2.1284"
                           yFract="0.25218009"
                           z3="4.23445"
                           zFract="0.19056931"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.11997"
                           xFract="0.25118128"
                           y3="2.09863"
                           yFract="0.24865284"
                           z3="8.44026"
                           zFract="0.37984968"/>
                     <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="4.21875"
                           xFract="0.4998519"
                           y3="2.12847"
                           yFract="0.25218839"
                           z3="6.3298"
                           zFract="0.28486949"/>
                     <atom elementType="O"
                           id="a53"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.34929"
                           xFract="0.75228555"
                           y3="0.01916"
                           yFract="0.00227014"
                           z3="6.2782"
                           zFract="0.28254725"/>
                     <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="0.49903436"
                           y3="0.01408"
                           yFract="0.00166825"
                           z3="4.20048"
                           zFract="0.1890405"/>
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                           xFract="0.49965166"
                           y3="0.00605"
                           yFract="0.00071682"
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                           zFract="0.38078803"/>
                     <atom elementType="O"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="6.30641"
                           xFract="0.74720498"
                           y3="2.11129"
                           yFract="0.25015284"
                           z3="4.20914"
                           zFract="0.18943024"/>
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                           id="a60"
                           x3="6.31996"
                           xFract="0.74881043"
                           y3="2.10561"
                           yFract="0.24947986"
                           z3="8.43063"
                           zFract="0.37941629"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.01314"
                           xFract="0.00155687"
                           y3="6.32688"
                           yFract="0.74963033"
                           z3="6.26416"
                           zFract="0.28191539"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a64"
                           x3="2.11837"
                           xFract="0.25099171"
                           y3="4.21899"
                           yFract="0.49988033"
                           z3="6.2939"
                           zFract="0.28325383"/>
                     <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="0.0165"
                           xFract="0.00195498"
                           y3="4.2414"
                           yFract="0.50253555"
                           z3="4.23837"
                           zFract="0.19074572"/>
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                           x3="-0.0106"
                           xFract="-0.00125592"
                           y3="4.21423"
                           yFract="0.49931635"
                           z3="8.42999"
                           zFract="0.37938749"/>
                     <atom elementType="O"
                           id="a68"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="2.0965"
                           xFract="0.24840047"
                           y3="6.31148"
                           yFract="0.74780569"
                           z3="4.23288"
                           zFract="0.19049865"/>
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                           x3="2.12411"
                           xFract="0.2516718"
                           y3="6.34578"
                           yFract="0.75186967"
                           z3="8.44745"
                           zFract="0.38017327"/>
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                     <bond atomRefs2="a34 a64" order="S"/>
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                     <bond atomRefs2="a35 a72" order="S"/>
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                     <bond atomRefs2="a35 a79" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
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                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
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                     <bond atomRefs2="a38 a41" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a48" 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.4">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="-0.00856"
                           xFract="-0.00101422"
                           y3="6.32967"
                           yFract="0.7499609"
                           z3="4.2292"
                           zFract="0.19033303"/>
                     <atom elementType="Ni"
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                           x3="-0.00717"
                           xFract="-0.00084953"
                           y3="4.21984"
                           yFract="0.49998104"
                           z3="6.3499"
                           zFract="0.28577408"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.00947"
                           xFract="-0.00112204"
                           y3="0.00086"
                           yFract="0.0001019"
                           z3="6.36588"
                           zFract="0.28649325"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.22111"
                           xFract="0.50013152"
                           y3="2.10727"
                           yFract="0.24967654"
                           z3="8.42747"
                           zFract="0.37927408"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.33528"
                           xFract="0.75062559"
                           y3="2.10822"
                           yFract="0.2497891"
                           z3="6.35571"
                           zFract="0.28603555"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.23603"
                           xFract="0.50189929"
                           y3="2.1154"
                           yFract="0.25063981"
                           z3="4.19403"
                           zFract="0.18875023"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.22721"
                           xFract="0.50085427"
                           y3="6.33737"
                           yFract="0.75087322"
                           z3="8.43069"
                           zFract="0.37941899"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10535"
                           xFract="0.24944905"
                           y3="4.21867"
                           yFract="0.49984242"
                           z3="4.21336"
                           zFract="0.18962016"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.0934"
                           xFract="0.24803318"
                           y3="0.00851"
                           yFract="0.00100829"
                           z3="8.42955"
                           zFract="0.37936769"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.23356"
                           xFract="0.50160664"
                           y3="4.2059"
                           yFract="0.49832938"
                           z3="6.32703"
                           zFract="0.28474482"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.09967"
                           xFract="0.24877607"
                           y3="2.10652"
                           yFract="0.24958768"
                           z3="6.34231"
                           zFract="0.28543249"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.34818"
                           xFract="0.75215403"
                           y3="4.21116"
                           yFract="0.49895261"
                           z3="8.42401"
                           zFract="0.37911836"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.08576"
                           xFract="0.24712796"
                           y3="6.33346"
                           yFract="0.75040995"
                           z3="6.33625"
                           zFract="0.28515977"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.32906"
                           xFract="0.74988863"
                           y3="4.21843"
                           yFract="0.49981398"
                           z3="4.22028"
                           zFract="0.18993159"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.32954"
                           xFract="0.7499455"
                           y3="0.00045"
                           yFract="0.00005332"
                           z3="4.22308"
                           zFract="0.19005761"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-0.00169"
                           xFract="-0.00020024"
                           y3="2.10675"
                           yFract="0.24961493"
                           z3="8.4676"
                           zFract="0.38108011"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.00132"
                           xFract="0.0001564"
                           y3="6.33164"
                           yFract="0.75019431"
                           z3="8.48343"
                           zFract="0.38179253"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.33945"
                           xFract="0.75111967"
                           y3="0.00801"
                           yFract="0.00094905"
                           z3="8.48649"
                           zFract="0.38193024"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.00966"
                           xFract="-0.00114455"
                           y3="2.11077"
                           yFract="0.25009123"
                           z3="4.22902"
                           zFract="0.19032493"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2313"
                           xFract="0.50133886"
                           y3="0.00889"
                           yFract="0.00105332"
                           z3="6.33831"
                           zFract="0.28525248"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.09988"
                           xFract="0.24880095"
                           y3="4.21614"
                           yFract="0.49954265"
                           z3="8.45126"
                           zFract="0.38034473"/>
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                           id="a35"
                           x3="4.23124"
                           xFract="0.50133175"
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                     <bond atomRefs2="a33 a52" order="S"/>
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                     <bond atomRefs2="a33 a54" order="S"/>
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                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
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                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a79" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a38 a41" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
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                     <bond atomRefs2="a40 a68" order="S"/>
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                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a40 a71" 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="-0.00164"
                           xFract="-0.00019431"
                           y3="6.32767"
                           yFract="0.74972393"
                           z3="4.20806"
                           zFract="0.18938164"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.00101"
                           xFract="0.00011967"
                           y3="4.21871"
                           yFract="0.49984716"
                           z3="6.35616"
                           zFract="0.28605581"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.01925"
                           xFract="-0.00228081"
                           y3="0.00243"
                           yFract="0.00028791"
                           z3="6.39286"
                           zFract="0.28770747"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2229"
                           xFract="0.5003436"
                           y3="2.10832"
                           yFract="0.24980095"
                           z3="8.41832"
                           zFract="0.37886229"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.34058"
                           xFract="0.75125355"
                           y3="2.10563"
                           yFract="0.24948223"
                           z3="6.37465"
                           zFract="0.28688794"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.24063"
                           xFract="0.50244431"
                           y3="2.12548"
                           yFract="0.25183412"
                           z3="4.17692"
                           zFract="0.1879802"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.23161"
                           xFract="0.50137559"
                           y3="6.34061"
                           yFract="0.75125711"
                           z3="8.42496"
                           zFract="0.37916112"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10306"
                           xFract="0.24917773"
                           y3="4.21876"
                           yFract="0.49985308"
                           z3="4.21171"
                           zFract="0.1895459"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.08318"
                           xFract="0.24682227"
                           y3="0.01396"
                           yFract="0.00165403"
                           z3="8.42608"
                           zFract="0.37921152"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.23482"
                           xFract="0.50175592"
                           y3="4.19525"
                           yFract="0.49706754"
                           z3="6.32832"
                           zFract="0.28480288"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.09087"
                           xFract="0.24773341"
                           y3="2.11728"
                           yFract="0.25086256"
                           z3="6.34589"
                           zFract="0.28559361"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3557"
                           xFract="0.75304502"
                           y3="4.20272"
                           yFract="0.49795261"
                           z3="8.41559"
                           zFract="0.37873942"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.07024"
                           xFract="0.2452891"
                           y3="6.32251"
                           yFract="0.74911256"
                           z3="6.34101"
                           zFract="0.28537399"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.32795"
                           xFract="0.74975711"
                           y3="4.2153"
                           yFract="0.49944313"
                           z3="4.21841"
                           zFract="0.18984743"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.33162"
                           xFract="0.75019194"
                           y3="0.00353"
                           yFract="0.00041825"
                           z3="4.20163"
                           zFract="0.18909226"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-0.00429"
                           xFract="-0.00050829"
                           y3="2.10207"
                           yFract="0.24906043"
                           z3="8.50017"
                           zFract="0.3825459"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.00276"
                           xFract="0.00032701"
                           y3="6.33419"
                           yFract="0.75049645"
                           z3="8.53336"
                           zFract="0.3840396"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.34305"
                           xFract="0.75154621"
                           y3="0.01532"
                           yFract="0.00181517"
                           z3="8.54253"
                           zFract="0.3844523"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.01605"
                           xFract="-0.00190166"
                           y3="2.11306"
                           yFract="0.25036256"
                           z3="4.22532"
                           zFract="0.19015842"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.24474"
                           xFract="0.50293128"
                           y3="0.01887"
                           yFract="0.00223578"
                           z3="6.35001"
                           zFract="0.28577903"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.10176"
                           xFract="0.2490237"
                           y3="4.21582"
                           yFract="0.49950474"
                           z3="8.44713"
                           zFract="0.38015887"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2356"
                           xFract="0.50184834"
                           y3="6.31692"
                           yFract="0.74845024"
                           z3="4.22085"
                           zFract="0.18995725"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.36208"
                           xFract="0.75380095"
                           y3="6.34246"
                           yFract="0.7514763"
                           z3="6.37112"
                           zFract="0.28672907"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.10204"
                           xFract="0.24905687"
                           y3="-0.00066"
                           yFract="-0.0000782"
                           z3="4.25613"
                           zFract="0.191545"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="-0.01388"
                           xFract="-0.00164455"
                           y3="2.12013"
                           yFract="0.25120024"
                           z3="6.21395"
                           zFract="0.27965572"/>
                     <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="2.07943"
                           xFract="0.24637796"
                           y3="0.00531"
                           yFract="0.00062915"
                           z3="6.36051"
                           zFract="0.28625158"/>
                     <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="0.02197"
                           xFract="0.00260308"
                           y3="-0.07024"
                           yFract="-0.00832227"
                           z3="4.26014"
                           zFract="0.19172547"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.02737"
                           xFract="-0.00324289"
                           y3="0.01624"
                           yFract="0.00192417"
                           z3="8.41511"
                           zFract="0.37871782"/>
                     <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="2.1773"
                           xFract="0.25797393"
                           y3="2.14205"
                           yFract="0.25379739"
                           z3="4.2489"
                           zFract="0.19121962"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.13295"
                           xFract="0.25271919"
                           y3="2.09025"
                           yFract="0.24765995"
                           z3="8.44377"
                           zFract="0.38000765"/>
                     <atom elementType="O"
                           id="a51"
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                     <bond atomRefs2="a21 a73" order="S"/>
                     <bond atomRefs2="a21 a51" order="S"/>
                     <bond atomRefs2="a21 a63" order="S"/>
                     <bond atomRefs2="a22 a76" order="S"/>
                     <bond atomRefs2="a22 a74" order="S"/>
                     <bond atomRefs2="a22 a79" order="S"/>
                     <bond atomRefs2="a22 a73" order="S"/>
                     <bond atomRefs2="a22 a59" order="S"/>
                     <bond atomRefs2="a23 a65" order="S"/>
                     <bond atomRefs2="a23 a61" order="S"/>
                     <bond atomRefs2="a23 a63" order="S"/>
                     <bond atomRefs2="a23 a41" order="S"/>
                     <bond atomRefs2="a24 a51" order="S"/>
                     <bond atomRefs2="a24 a55" order="S"/>
                     <bond atomRefs2="a24 a58" order="S"/>
                     <bond atomRefs2="a24 a75" order="S"/>
                     <bond atomRefs2="a24 a48" order="S"/>
                     <bond atomRefs2="a25 a56" order="S"/>
                     <bond atomRefs2="a25 a54" order="S"/>
                     <bond atomRefs2="a25 a59" order="S"/>
                     <bond atomRefs2="a25 a53" order="S"/>
                     <bond atomRefs2="a26 a67" order="S"/>
                     <bond atomRefs2="a26 a47" order="S"/>
                     <bond atomRefs2="a26 a50" order="S"/>
                     <bond atomRefs2="a27 a67" order="S"/>
                     <bond atomRefs2="a27 a70" order="S"/>
                     <bond atomRefs2="a28 a60" order="S"/>
                     <bond atomRefs2="a28 a57" order="S"/>
                     <bond atomRefs2="a29 a41" order="S"/>
                     <bond atomRefs2="a29 a42" order="S"/>
                     <bond atomRefs2="a30 a58" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a55" order="S"/>
                     <bond atomRefs2="a31 a71" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a31 a78" order="S"/>
                     <bond atomRefs2="a31 a68" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a32 a41" order="S"/>
                     <bond atomRefs2="a32 a63" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a79" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a38 a41" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a40 a71" 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="0.01244"
                           xFract="0.00147393"
                           y3="6.32542"
                           yFract="0.74945735"
                           z3="4.17593"
                           zFract="0.18793564"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.01573"
                           xFract="0.00186374"
                           y3="4.21743"
                           yFract="0.4996955"
                           z3="6.35067"
                           zFract="0.28580873"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.02514"
                           xFract="-0.00297867"
                           y3="0.00381"
                           yFract="0.00045142"
                           z3="6.40248"
                           zFract="0.28814041"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.22437"
                           xFract="0.50051777"
                           y3="2.11139"
                           yFract="0.25016469"
                           z3="8.41493"
                           zFract="0.37870972"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.34367"
                           xFract="0.75161967"
                           y3="2.10361"
                           yFract="0.24924289"
                           z3="6.38097"
                           zFract="0.28717237"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.23588"
                           xFract="0.50188152"
                           y3="2.13438"
                           yFract="0.25288863"
                           z3="4.17262"
                           zFract="0.18778668"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.23234"
                           xFract="0.50146209"
                           y3="6.3398"
                           yFract="0.75116114"
                           z3="8.4237"
                           zFract="0.37910441"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10326"
                           xFract="0.24920142"
                           y3="4.21974"
                           yFract="0.49996919"
                           z3="4.21387"
                           zFract="0.18964311"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.08138"
                           xFract="0.246609"
                           y3="0.01512"
                           yFract="0.00179147"
                           z3="8.42833"
                           zFract="0.37931278"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.22757"
                           xFract="0.50089692"
                           y3="4.19131"
                           yFract="0.49660071"
                           z3="6.33156"
                           zFract="0.28494869"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.08674"
                           xFract="0.24724408"
                           y3="2.13278"
                           yFract="0.25269905"
                           z3="6.34202"
                           zFract="0.28541944"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.35315"
                           xFract="0.75274289"
                           y3="4.19806"
                           yFract="0.49740047"
                           z3="8.41536"
                           zFract="0.37872907"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.0669"
                           xFract="0.24489336"
                           y3="6.30679"
                           yFract="0.74725"
                           z3="6.34254"
                           zFract="0.28544284"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.32719"
                           xFract="0.74966706"
                           y3="4.21248"
                           yFract="0.499109"
                           z3="4.2158"
                           zFract="0.18972997"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.33446"
                           xFract="0.75052844"
                           y3="0.00701"
                           yFract="0.00083057"
                           z3="4.17309"
                           zFract="0.18780783"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-0.00641"
                           xFract="-0.00075948"
                           y3="2.09842"
                           yFract="0.24862796"
                           z3="8.52205"
                           zFract="0.3835306"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.00368"
                           xFract="0.00043602"
                           y3="6.33626"
                           yFract="0.75074171"
                           z3="8.56633"
                           zFract="0.3855234"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.34133"
                           xFract="0.75134242"
                           y3="0.01911"
                           yFract="0.00226422"
                           z3="8.58104"
                           zFract="0.38618542"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.01764"
                           xFract="-0.00209005"
                           y3="2.11538"
                           yFract="0.25063744"
                           z3="4.21477"
                           zFract="0.18968362"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.25394"
                           xFract="0.50402133"
                           y3="0.02538"
                           yFract="0.00300711"
                           z3="6.35875"
                           zFract="0.28617237"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.11066"
                           xFract="0.2500782"
                           y3="4.21793"
                           yFract="0.49975474"
                           z3="8.43448"
                           zFract="0.37958956"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.23366"
                           xFract="0.50161848"
                           y3="6.30721"
                           yFract="0.74729976"
                           z3="4.23014"
                           zFract="0.19037534"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.37144"
                           xFract="0.75490995"
                           y3="6.34753"
                           yFract="0.75207701"
                           z3="6.39049"
                           zFract="0.28760081"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.09689"
                           xFract="0.24844668"
                           y3="-0.00106"
                           yFract="-0.00012559"
                           z3="4.27045"
                           zFract="0.19218947"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="-0.01953"
                           xFract="-0.00231398"
                           y3="2.12365"
                           yFract="0.2516173"
                           z3="6.17268"
                           zFract="0.27779838"/>
                     <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="2.07838"
                           xFract="0.24625355"
                           y3="0.00907"
                           yFract="0.00107464"
                           z3="6.37304"
                           zFract="0.28681548"/>
                     <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="0.03539"
                           xFract="0.00419313"
                           y3="-0.10176"
                           yFract="-0.01205687"
                           z3="4.27257"
                           zFract="0.19228488"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.04488"
                           xFract="-0.00531754"
                           y3="0.02346"
                           yFract="0.00277962"
                           z3="8.41679"
                           zFract="0.37879343"/>
                     <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="2.20619"
                           xFract="0.26139692"
                           y3="2.13449"
                           yFract="0.25290166"
                           z3="4.24727"
                           zFract="0.19114626"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.13572"
                           xFract="0.25304739"
                           y3="2.0950"
                           yFract="0.24822275"
                           z3="8.44722"
                           zFract="0.38016292"/>
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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="0.50013507"
                           y3="2.1234"
                           yFract="0.25158768"
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                           zFract="0.28526058"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75503199"
                           y3="0.04682"
                           yFract="0.00554739"
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                           zFract="0.27666787"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.49464455"
                           y3="0.03624"
                           yFract="0.00429384"
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                           zFract="0.18815752"/>
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                           xFract="0.50141114"
                           y3="0.02688"
                           yFract="0.00318483"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.73713744"
                           y3="2.13378"
                           yFract="0.25281754"
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                           zFract="0.18760261"/>
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                           id="a60"
                           x3="6.29775"
                           xFract="0.74617891"
                           y3="2.07131"
                           yFract="0.24541588"
                           z3="8.41811"
                           zFract="0.37885284"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="-0.00043"
                           xFract="-0.00005095"
                           y3="6.31913"
                           yFract="0.74871209"
                           z3="6.14505"
                           zFract="0.27655491"/>
                     <atom elementType="O"
                           id="a63"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a64"
                           x3="2.10513"
                           xFract="0.24942299"
                           y3="4.20907"
                           yFract="0.49870498"
                           z3="6.3051"
                           zFract="0.28375788"/>
                     <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="0.03087"
                           xFract="0.00365758"
                           y3="4.31444"
                           yFract="0.51118957"
                           z3="4.29567"
                           zFract="0.19332448"/>
                     <atom elementType="O"
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                           xFract="-0.00091706"
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                           yFract="0.49692773"
                           z3="8.41373"
                           zFract="0.37865572"/>
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                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
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                     <bond atomRefs2="a38 a41" 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.9">
                  <crystal>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.00136611"
                           y3="6.32597"
                           yFract="0.74952251"
                           z3="4.17834"
                           zFract="0.1880441"/>
                     <atom elementType="Ni"
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                           x3="0.00476"
                           xFract="0.00056398"
                           y3="4.21902"
                           yFract="0.49988389"
                           z3="6.34898"
                           zFract="0.28573267"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.02857"
                           xFract="-0.00338507"
                           y3="0.0028"
                           yFract="0.00033175"
                           z3="6.39024"
                           zFract="0.28758956"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.22071"
                           xFract="0.50008412"
                           y3="2.10934"
                           yFract="0.2499218"
                           z3="8.42266"
                           zFract="0.37905761"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.35004"
                           xFract="0.75237441"
                           y3="2.09631"
                           yFract="0.24837796"
                           z3="6.36947"
                           zFract="0.28665482"/>
                     <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"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50055806"
                           y3="2.12308"
                           yFract="0.25154976"
                           z3="4.17866"
                           zFract="0.18805851"/>
                     <atom elementType="Mg"
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                           x3="4.23208"
                           xFract="0.50143128"
                           y3="6.34211"
                           yFract="0.75143483"
                           z3="8.42782"
                           zFract="0.37928983"/>
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                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="2.10058"
                           xFract="0.24888389"
                           y3="4.21848"
                           yFract="0.49981991"
                           z3="4.21137"
                           zFract="0.1895306"/>
                     <atom elementType="Mg"
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                           x3="2.08393"
                           xFract="0.24691114"
                           y3="0.02034"
                           yFract="0.00240995"
                           z3="8.43137"
                           zFract="0.37944959"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.23734"
                           xFract="0.5020545"
                           y3="4.18683"
                           yFract="0.49606991"
                           z3="6.33252"
                           zFract="0.2849919"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.0812"
                           xFract="0.24658768"
                           y3="2.12193"
                           yFract="0.25141351"
                           z3="6.34236"
                           zFract="0.28543474"/>
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                           id="a19"
                           x3="6.35747"
                           xFract="0.75325474"
                           y3="4.19317"
                           yFract="0.49682109"
                           z3="8.41817"
                           zFract="0.37885554"/>
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                           id="a20"
                           x3="2.05762"
                           xFract="0.24379384"
                           y3="6.31589"
                           yFract="0.7483282"
                           z3="6.34401"
                           zFract="0.285509"/>
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                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a22"
                           x3="6.33036"
                           xFract="0.75004265"
                           y3="4.21549"
                           yFract="0.49946564"
                           z3="4.21691"
                           zFract="0.18977993"/>
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                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.75050474"
                           y3="0.00575"
                           yFract="0.00068128"
                           z3="4.14746"
                           zFract="0.18665437"/>
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                           id="a26"
                           x3="-0.00413"
                           xFract="-0.00048934"
                           y3="2.10125"
                           yFract="0.24896327"
                           z3="8.53872"
                           zFract="0.38428083"/>
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                           id="a27"
                           x3="0.00491"
                           xFract="0.00058175"
                           y3="6.33329"
                           yFract="0.75038981"
                           z3="8.5881"
                           zFract="0.38650315"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.33242"
                           xFract="0.75028673"
                           y3="0.01795"
                           yFract="0.00212678"
                           z3="8.60626"
                           zFract="0.38732043"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.02177"
                           xFract="-0.00257938"
                           y3="2.11336"
                           yFract="0.2503981"
                           z3="4.18269"
                           zFract="0.18823987"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                     <bond atomRefs2="a34 a67" order="S"/>
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                     <bond atomRefs2="a35 a76" order="S"/>
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                     <bond atomRefs2="a35 a79" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a38 a41" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
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                     <bond atomRefs2="a40 a68" order="S"/>
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                     <bond atomRefs2="a40 a71" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="0.0133"
                           xFract="0.00157583"
                           y3="6.31781"
                           yFract="0.74855569"
                           z3="4.19108"
                           zFract="0.18861746"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.00016"
                           xFract="0.00001896"
                           y3="4.21517"
                           yFract="0.49942773"
                           z3="6.35142"
                           zFract="0.28584248"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.0397"
                           xFract="-0.00470379"
                           y3="0.00738"
                           yFract="0.00087441"
                           z3="6.38274"
                           zFract="0.28725203"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.21967"
                           xFract="0.4999609"
                           y3="2.10961"
                           yFract="0.24995379"
                           z3="8.43328"
                           zFract="0.37953555"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.35606"
                           xFract="0.75308768"
                           y3="2.08695"
                           yFract="0.24726896"
                           z3="6.35404"
                           zFract="0.2859604"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.21877"
                           xFract="0.49985427"
                           y3="2.12489"
                           yFract="0.25176422"
                           z3="4.18586"
                           zFract="0.18838254"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.23201"
                           xFract="0.50142299"
                           y3="6.34029"
                           yFract="0.75121919"
                           z3="8.43049"
                           zFract="0.37940999"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10469"
                           xFract="0.24937085"
                           y3="4.22126"
                           yFract="0.50014929"
                           z3="4.22085"
                           zFract="0.18995725"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.08234"
                           xFract="0.24672275"
                           y3="0.02465"
                           yFract="0.00292062"
                           z3="8.44372"
                           zFract="0.3800054"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.24762"
                           xFract="0.50327251"
                           y3="4.19012"
                           yFract="0.49645972"
                           z3="6.3322"
                           zFract="0.2849775"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.07235"
                           xFract="0.2455391"
                           y3="2.1156"
                           yFract="0.25066351"
                           z3="6.34587"
                           zFract="0.28559271"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.36275"
                           xFract="0.75388033"
                           y3="4.1865"
                           yFract="0.49603081"
                           z3="8.42263"
                           zFract="0.37905626"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.05749"
                           xFract="0.24377844"
                           y3="6.32418"
                           yFract="0.74931043"
                           z3="6.34901"
                           zFract="0.28573402"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.32749"
                           xFract="0.74970261"
                           y3="4.21861"
                           yFract="0.49983531"
                           z3="4.21771"
                           zFract="0.18981593"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.33449"
                           xFract="0.75053199"
                           y3="0.00461"
                           yFract="0.00054621"
                           z3="4.13068"
                           zFract="0.18589919"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-0.00096"
                           xFract="-0.00011374"
                           y3="2.10435"
                           yFract="0.24933057"
                           z3="8.55739"
                           zFract="0.38512106"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.00805"
                           xFract="0.00095379"
                           y3="6.32947"
                           yFract="0.7499372"
                           z3="8.61123"
                           zFract="0.3875441"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.32468"
                           xFract="0.74936967"
                           y3="0.01329"
                           yFract="0.00157464"
                           z3="8.62804"
                           zFract="0.38830063"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.02992"
                           xFract="-0.00354502"
                           y3="2.11191"
                           yFract="0.2502263"
                           z3="4.14751"
                           zFract="0.18665662"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.27442"
                           xFract="0.50644787"
                           y3="0.02329"
                           yFract="0.00275948"
                           z3="6.3571"
                           zFract="0.28609811"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1222"
                           xFract="0.2514455"
                           y3="4.21536"
                           yFract="0.49945024"
                           z3="8.44983"
                           zFract="0.38028038"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.24548"
                           xFract="0.50301896"
                           y3="6.31617"
                           yFract="0.74836137"
                           z3="4.23936"
                           zFract="0.19079028"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.38757"
                           xFract="0.75682109"
                           y3="6.37021"
                           yFract="0.75476422"
                           z3="6.39693"
                           zFract="0.28789064"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.10381"
                           xFract="0.24926659"
                           y3="0.00107"
                           yFract="0.00012678"
                           z3="4.28923"
                           zFract="0.19303465"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="-0.02059"
                           xFract="-0.00243957"
                           y3="2.12558"
                           yFract="0.25184597"
                           z3="6.10082"
                           zFract="0.27456436"/>
                     <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="2.07511"
                           xFract="0.24586611"
                           y3="0.00232"
                           yFract="0.00027488"
                           z3="6.40106"
                           zFract="0.28807651"/>
                     <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="0.05128"
                           xFract="0.00607583"
                           y3="-0.1587"
                           yFract="-0.01880332"
                           z3="4.24173"
                           zFract="0.19089694"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.06896"
                           xFract="-0.00817062"
                           y3="0.05411"
                           yFract="0.00641114"
                           z3="8.45115"
                           zFract="0.38033978"/>
                     <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="2.24499"
                           xFract="0.26599408"
                           y3="2.14058"
                           yFract="0.25362322"
                           z3="4.24505"
                           zFract="0.19104635"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.12106"
                           xFract="0.25131043"
                           y3="2.09712"
                           yFract="0.24847393"
                           z3="8.45567"
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                     <bond atomRefs2="a22 a76" order="S"/>
                     <bond atomRefs2="a22 a59" order="S"/>
                     <bond atomRefs2="a22 a74" order="S"/>
                     <bond atomRefs2="a22 a79" order="S"/>
                     <bond atomRefs2="a22 a73" order="S"/>
                     <bond atomRefs2="a23 a65" order="S"/>
                     <bond atomRefs2="a23 a61" order="S"/>
                     <bond atomRefs2="a23 a63" order="S"/>
                     <bond atomRefs2="a23 a41" order="S"/>
                     <bond atomRefs2="a24 a51" order="S"/>
                     <bond atomRefs2="a24 a55" order="S"/>
                     <bond atomRefs2="a24 a58" order="S"/>
                     <bond atomRefs2="a24 a75" order="S"/>
                     <bond atomRefs2="a24 a48" order="S"/>
                     <bond atomRefs2="a25 a53" order="S"/>
                     <bond atomRefs2="a25 a54" order="S"/>
                     <bond atomRefs2="a25 a56" order="S"/>
                     <bond atomRefs2="a26 a67" order="S"/>
                     <bond atomRefs2="a26 a47" order="S"/>
                     <bond atomRefs2="a26 a50" order="S"/>
                     <bond atomRefs2="a27 a70" order="S"/>
                     <bond atomRefs2="a28 a60" order="S"/>
                     <bond atomRefs2="a28 a57" order="S"/>
                     <bond atomRefs2="a29 a41" order="S"/>
                     <bond atomRefs2="a29 a42" order="S"/>
                     <bond atomRefs2="a30 a58" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a55" order="S"/>
                     <bond atomRefs2="a31 a71" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a31 a78" order="S"/>
                     <bond atomRefs2="a31 a68" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a32 a41" order="S"/>
                     <bond atomRefs2="a32 a63" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a79" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a38 a41" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a40 a71" 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="0.01695"
                           xFract="0.00200829"
                           y3="6.31625"
                           yFract="0.74837085"
                           z3="4.19443"
                           zFract="0.18876823"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.00225"
                           xFract="0.00026659"
                           y3="4.20877"
                           yFract="0.49866943"
                           z3="6.34941"
                           zFract="0.28575203"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.03878"
                           xFract="-0.00459479"
                           y3="0.01246"
                           yFract="0.0014763"
                           z3="6.38798"
                           zFract="0.28748785"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.22488"
                           xFract="0.5005782"
                           y3="2.10902"
                           yFract="0.24988389"
                           z3="8.43421"
                           zFract="0.37957741"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.35437"
                           xFract="0.75288744"
                           y3="2.08948"
                           yFract="0.24756872"
                           z3="6.35008"
                           zFract="0.28578218"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.20848"
                           xFract="0.49863507"
                           y3="2.13359"
                           yFract="0.25279502"
                           z3="4.18739"
                           zFract="0.1884514"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.23474"
                           xFract="0.50174645"
                           y3="6.3371"
                           yFract="0.75084123"
                           z3="8.43924"
                           zFract="0.37980378"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10796"
                           xFract="0.24975829"
                           y3="4.22219"
                           yFract="0.50025948"
                           z3="4.2284"
                           zFract="0.19029703"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.0766"
                           xFract="0.24604265"
                           y3="0.02257"
                           yFract="0.00267417"
                           z3="8.45189"
                           zFract="0.38037309"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.24996"
                           xFract="0.50354976"
                           y3="4.1925"
                           yFract="0.49674171"
                           z3="6.33453"
                           zFract="0.28508236"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.07067"
                           xFract="0.24534005"
                           y3="2.1152"
                           yFract="0.25061611"
                           z3="6.34772"
                           zFract="0.28567597"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.36315"
                           xFract="0.75392773"
                           y3="4.18391"
                           yFract="0.49572393"
                           z3="8.42409"
                           zFract="0.37912196"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.06381"
                           xFract="0.24452725"
                           y3="6.3279"
                           yFract="0.74975118"
                           z3="6.35649"
                           zFract="0.28607066"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.32209"
                           xFract="0.7490628"
                           y3="4.21722"
                           yFract="0.49967062"
                           z3="4.21808"
                           zFract="0.18983258"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.33809"
                           xFract="0.75095853"
                           y3="0.00522"
                           yFract="0.00061848"
                           z3="4.12412"
                           zFract="0.18560396"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-0.00269"
                           xFract="-0.00031872"
                           y3="2.10329"
                           yFract="0.24920498"
                           z3="8.56442"
                           zFract="0.38543744"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.00835"
                           xFract="0.00098934"
                           y3="6.32876"
                           yFract="0.74985308"
                           z3="8.6149"
                           zFract="0.38770927"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.32667"
                           xFract="0.74960545"
                           y3="0.01012"
                           yFract="0.00119905"
                           z3="8.63028"
                           zFract="0.38840144"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.03351"
                           xFract="-0.00397038"
                           y3="2.11288"
                           yFract="0.25034123"
                           z3="4.13536"
                           zFract="0.18610981"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.27467"
                           xFract="0.50647749"
                           y3="0.02333"
                           yFract="0.00276422"
                           z3="6.36033"
                           zFract="0.28624347"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.12218"
                           xFract="0.25144313"
                           y3="4.21518"
                           yFract="0.49942891"
                           z3="8.45046"
                           zFract="0.38030873"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.24578"
                           xFract="0.5030545"
                           y3="6.31806"
                           yFract="0.74858531"
                           z3="4.24147"
                           zFract="0.19088524"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.38754"
                           xFract="0.75681754"
                           y3="6.37263"
                           yFract="0.75505095"
                           z3="6.4009"
                           zFract="0.28806931"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.10201"
                           xFract="0.24905332"
                           y3="0.00075"
                           yFract="0.00008886"
                           z3="4.28746"
                           zFract="0.192955"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="-0.02198"
                           xFract="-0.00260427"
                           y3="2.12088"
                           yFract="0.2512891"
                           z3="6.07485"
                           zFract="0.27339559"/>
                     <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="2.06988"
                           xFract="0.24524645"
                           y3="0.00271"
                           yFract="0.00032109"
                           z3="6.4013"
                           zFract="0.28808731"/>
                     <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="0.04603"
                           xFract="0.00545379"
                           y3="-0.16633"
                           yFract="-0.01970735"
                           z3="4.22825"
                           zFract="0.19029028"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.07035"
                           xFract="-0.00833531"
                           y3="0.07049"
                           yFract="0.0083519"
                           z3="8.45436"
                           zFract="0.38048425"/>
                     <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="2.24294"
                           xFract="0.26575118"
                           y3="2.13574"
                           yFract="0.25304976"
                           z3="4.24797"
                           zFract="0.19117777"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.11503"
                           xFract="0.25059597"
                           y3="2.09699"
                           yFract="0.24845853"
                           z3="8.46263"
                           zFract="0.38085644"/>
                     <atom elementType="O"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="4.22143"
                           xFract="0.50016943"
                           y3="2.11929"
                           yFract="0.25110071"
                           z3="6.36098"
                           zFract="0.28627273"/>
                     <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"/>
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                           xFract="0.754891"
                           y3="0.04371"
                           yFract="0.00517891"
                           z3="6.0814"
                           zFract="0.27369037"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.49411374"
                           y3="0.03725"
                           yFract="0.00441351"
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                           zFract="0.18852925"/>
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                           xFract="0.50331161"
                           y3="0.00818"
                           yFract="0.00096919"
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                           zFract="0.38353825"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           xFract="0.72844313"
                           y3="2.18816"
                           yFract="0.25926066"
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                           zFract="0.18667732"/>
                     <atom elementType="O"
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                           x3="6.31822"
                           xFract="0.74860427"
                           y3="2.05614"
                           yFract="0.24361848"
                           z3="8.43245"
                           zFract="0.3794982"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.00426"
                           xFract="0.00050474"
                           y3="6.32295"
                           yFract="0.74916469"
                           z3="6.16594"
                           zFract="0.27749505"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a64"
                           x3="2.1196"
                           xFract="0.25113744"
                           y3="4.21846"
                           yFract="0.49981754"
                           z3="6.31688"
                           zFract="0.28428803"/>
                     <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="0.05592"
                           xFract="0.00662559"
                           y3="4.35082"
                           yFract="0.5155"
                           z3="4.28546"
                           zFract="0.19286499"/>
                     <atom elementType="O"
                           id="a67"
                           x3="-0.00867"
                           xFract="-0.00102725"
                           y3="4.14379"
                           yFract="0.49097038"
                           z3="8.41808"
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                     <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="a35 a69" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
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                     <bond atomRefs2="a37 a49" order="S"/>
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                     <bond atomRefs2="a38 a41" 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="0.01831"
                           xFract="0.00216943"
                           y3="6.3167"
                           yFract="0.74842417"
                           z3="4.19442"
                           zFract="0.18876778"/>
                     <atom elementType="Ni"
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                           x3="0.00293"
                           xFract="0.00034716"
                           y3="4.20648"
                           yFract="0.4983981"
                           z3="6.34801"
                           zFract="0.28568902"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.03711"
                           xFract="-0.00439692"
                           y3="0.01408"
                           yFract="0.00166825"
                           z3="6.39041"
                           zFract="0.28759721"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.22712"
                           xFract="0.5008436"
                           y3="2.10855"
                           yFract="0.2498282"
                           z3="8.43382"
                           zFract="0.37955986"/>
                     <atom elementType="Ni"
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                           x3="6.3533"
                           xFract="0.75276066"
                           y3="2.09133"
                           yFract="0.24778791"
                           z3="6.34943"
                           zFract="0.28575293"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.20365"
                           xFract="0.4980628"
                           y3="2.13641"
                           yFract="0.25312915"
                           z3="4.1876"
                           zFract="0.18846085"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.23599"
                           xFract="0.50189455"
                           y3="6.33607"
                           yFract="0.75071919"
                           z3="8.44324"
                           zFract="0.3799838"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10868"
                           xFract="0.2498436"
                           y3="4.22212"
                           yFract="0.50025118"
                           z3="4.23036"
                           zFract="0.19038524"/>
                     <atom elementType="Mg"
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                           x3="2.07439"
                           xFract="0.24578081"
                           y3="0.02146"
                           yFract="0.00254265"
                           z3="8.4542"
                           zFract="0.38047705"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.25043"
                           xFract="0.50360545"
                           y3="4.19278"
                           yFract="0.49677488"
                           z3="6.33572"
                           zFract="0.28513591"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.07065"
                           xFract="0.24533768"
                           y3="2.11498"
                           yFract="0.25059005"
                           z3="6.34812"
                           zFract="0.28569397"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.36296"
                           xFract="0.75390521"
                           y3="4.18322"
                           yFract="0.49564218"
                           z3="8.42438"
                           zFract="0.37913501"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.06596"
                           xFract="0.24478199"
                           y3="6.32922"
                           yFract="0.74990758"
                           z3="6.35937"
                           zFract="0.28620027"/>
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                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74884597"
                           y3="4.21639"
                           yFract="0.49957227"
                           z3="4.21823"
                           zFract="0.18983933"/>
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                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a25"
                           x3="6.3397"
                           xFract="0.75114929"
                           y3="0.00555"
                           yFract="0.00065758"
                           z3="4.12128"
                           zFract="0.18547615"/>
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                           id="a26"
                           x3="-0.00372"
                           xFract="-0.00044076"
                           y3="2.10261"
                           yFract="0.24912441"
                           z3="8.56647"
                           zFract="0.3855297"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.00816"
                           xFract="0.00096682"
                           y3="6.3287"
                           yFract="0.74984597"
                           z3="8.61523"
                           zFract="0.38772412"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.32791"
                           xFract="0.74975237"
                           y3="0.00921"
                           yFract="0.00109123"
                           z3="8.63041"
                           zFract="0.38840729"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.03438"
                           xFract="-0.00407346"
                           y3="2.11336"
                           yFract="0.2503981"
                           z3="4.13194"
                           zFract="0.1859559"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.27367"
                           xFract="0.506359"
                           y3="0.0244"
                           yFract="0.002891"
                           z3="6.36195"
                           zFract="0.28631638"/>
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                           x3="2.12172"
                           xFract="0.25138863"
                           y3="4.21505"
                           yFract="0.49941351"
                           z3="8.45003"
                           zFract="0.38028938"/>
                     <atom elementType="Zn"
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                     <bond atomRefs2="a32 a43" order="S"/>
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                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a79" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a38 a41" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a40 a71" 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.16">
                  <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="0.01688"
                           xFract="0.0020"
                           y3="6.31095"
                           yFract="0.74774289"
                           z3="4.2042"
                           zFract="0.18920792"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.00314"
                           xFract="0.00037204"
                           y3="4.20219"
                           yFract="0.49788981"
                           z3="6.34497"
                           zFract="0.28555221"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.03513"
                           xFract="-0.00416232"
                           y3="0.01791"
                           yFract="0.00212204"
                           z3="6.39255"
                           zFract="0.28769352"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.22794"
                           xFract="0.50094076"
                           y3="2.10646"
                           yFract="0.24958057"
                           z3="8.43748"
                           zFract="0.37972457"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.35281"
                           xFract="0.75270261"
                           y3="2.0919"
                           yFract="0.24785545"
                           z3="6.34554"
                           zFract="0.28557786"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.21293"
                           xFract="0.49916232"
                           y3="2.1331"
                           yFract="0.25273697"
                           z3="4.18649"
                           zFract="0.18841089"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.24013"
                           xFract="0.50238507"
                           y3="6.3365"
                           yFract="0.75077014"
                           z3="8.45648"
                           zFract="0.38057966"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10558"
                           xFract="0.2494763"
                           y3="4.22281"
                           yFract="0.50033294"
                           z3="4.23067"
                           zFract="0.19039919"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.07095"
                           xFract="0.24537322"
                           y3="0.02105"
                           yFract="0.00249408"
                           z3="8.45791"
                           zFract="0.38064401"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.25071"
                           xFract="0.50363863"
                           y3="4.19228"
                           yFract="0.49671564"
                           z3="6.34173"
                           zFract="0.28540639"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.06996"
                           xFract="0.24525592"
                           y3="2.11316"
                           yFract="0.25037441"
                           z3="6.3533"
                           zFract="0.28592709"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.36622"
                           xFract="0.75429147"
                           y3="4.18275"
                           yFract="0.49558649"
                           z3="8.42487"
                           zFract="0.37915707"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.06551"
                           xFract="0.24472867"
                           y3="6.33075"
                           yFract="0.75008886"
                           z3="6.36813"
                           zFract="0.28659451"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.31885"
                           xFract="0.74867891"
                           y3="4.21595"
                           yFract="0.49952014"
                           z3="4.2195"
                           zFract="0.18989649"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34316"
                           xFract="0.75155924"
                           y3="0.00702"
                           yFract="0.00083175"
                           z3="4.12585"
                           zFract="0.18568182"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-0.00464"
                           xFract="-0.00054976"
                           y3="2.10513"
                           yFract="0.24942299"
                           z3="8.57107"
                           zFract="0.38573672"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.00733"
                           xFract="0.00086848"
                           y3="6.32696"
                           yFract="0.74963981"
                           z3="8.61289"
                           zFract="0.38761881"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.33089"
                           xFract="0.75010545"
                           y3="0.00747"
                           yFract="0.00088507"
                           z3="8.62786"
                           zFract="0.38829253"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.03695"
                           xFract="-0.00437796"
                           y3="2.11412"
                           yFract="0.25048815"
                           z3="4.12189"
                           zFract="0.1855036"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.27315"
                           xFract="0.50629739"
                           y3="0.02799"
                           yFract="0.00331635"
                           z3="6.36722"
                           zFract="0.28655356"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1178"
                           xFract="0.25092417"
                           y3="4.21292"
                           yFract="0.49916114"
                           z3="8.45105"
                           zFract="0.38033528"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.24783"
                           xFract="0.50329739"
                           y3="6.32162"
                           yFract="0.74900711"
                           z3="4.24202"
                           zFract="0.19090999"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.39334"
                           xFract="0.75750474"
                           y3="6.37156"
                           yFract="0.75492417"
                           z3="6.40533"
                           zFract="0.28826868"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.09946"
                           xFract="0.24875118"
                           y3="0.00087"
                           yFract="0.00010308"
                           z3="4.28518"
                           zFract="0.19285239"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="-0.0253"
                           xFract="-0.00299763"
                           y3="2.11573"
                           yFract="0.25067891"
                           z3="6.05971"
                           zFract="0.27271422"/>
                     <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="2.06791"
                           xFract="0.24501303"
                           y3="0.00665"
                           yFract="0.00078791"
                           z3="6.40169"
                           zFract="0.28810486"/>
                     <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="0.03229"
                           xFract="0.00382583"
                           y3="-0.16894"
                           yFract="-0.02001659"
                           z3="4.22283"
                           zFract="0.19004635"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.06672"
                           xFract="-0.00790521"
                           y3="0.08946"
                           yFract="0.01059953"
                           z3="8.45512"
                           zFract="0.38051845"/>
                     <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="2.23397"
                           xFract="0.26468839"
                           y3="2.13179"
                           yFract="0.25258175"
                           z3="4.25043"
                           zFract="0.19128848"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.1122"
                           xFract="0.25026066"
                           y3="2.09847"
                           yFract="0.24863389"
                           z3="8.46793"
                           zFract="0.38109496"/>
                     <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="4.22053"
                           xFract="0.5000628"
                           y3="2.11949"
                           yFract="0.25112441"
                           z3="6.37034"
                           zFract="0.28669397"/>
                     <atom elementType="O"
                           id="a53"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                     <bond atomRefs2="a27 a70" order="S"/>
                     <bond atomRefs2="a28 a60" order="S"/>
                     <bond atomRefs2="a28 a57" order="S"/>
                     <bond atomRefs2="a29 a41" order="S"/>
                     <bond atomRefs2="a29 a42" order="S"/>
                     <bond atomRefs2="a30 a58" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a55" order="S"/>
                     <bond atomRefs2="a31 a71" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a31 a78" order="S"/>
                     <bond atomRefs2="a31 a68" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a32 a41" order="S"/>
                     <bond atomRefs2="a32 a63" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a79" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a38 a41" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a40 a71" 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.18">
                  <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="0.01272"
                           xFract="0.00150711"
                           y3="6.31215"
                           yFract="0.74788507"
                           z3="4.20792"
                           zFract="0.18937534"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.00546"
                           xFract="0.00064692"
                           y3="4.19869"
                           yFract="0.49747512"
                           z3="6.34729"
                           zFract="0.28565662"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.03562"
                           xFract="-0.00422038"
                           y3="0.02162"
                           yFract="0.00256161"
                           z3="6.39003"
                           zFract="0.28758011"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.22474"
                           xFract="0.50056161"
                           y3="2.1069"
                           yFract="0.2496327"
                           z3="8.44436"
                           zFract="0.3800342"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.35412"
                           xFract="0.75285782"
                           y3="2.08899"
                           yFract="0.24751066"
                           z3="6.34288"
                           zFract="0.28545815"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2088"
                           xFract="0.49867299"
                           y3="2.1354"
                           yFract="0.25300948"
                           z3="4.18911"
                           zFract="0.1885288"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.24134"
                           xFract="0.50252844"
                           y3="6.33797"
                           yFract="0.75094431"
                           z3="8.46089"
                           zFract="0.38077813"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10752"
                           xFract="0.24970616"
                           y3="4.22247"
                           yFract="0.50029265"
                           z3="4.23139"
                           zFract="0.19043159"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.0721"
                           xFract="0.24550948"
                           y3="0.02295"
                           yFract="0.00271919"
                           z3="8.45975"
                           zFract="0.38072682"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.24856"
                           xFract="0.50338389"
                           y3="4.19369"
                           yFract="0.4968827"
                           z3="6.34528"
                           zFract="0.28556616"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.06931"
                           xFract="0.24517891"
                           y3="2.11379"
                           yFract="0.25044905"
                           z3="6.35514"
                           zFract="0.2860099"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.36939"
                           xFract="0.75466706"
                           y3="4.18196"
                           yFract="0.49549289"
                           z3="8.42553"
                           zFract="0.37918677"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.06561"
                           xFract="0.24474052"
                           y3="6.3282"
                           yFract="0.74978673"
                           z3="6.37331"
                           zFract="0.28682763"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.31699"
                           xFract="0.74845853"
                           y3="4.21779"
                           yFract="0.49973815"
                           z3="4.22111"
                           zFract="0.18996895"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34496"
                           xFract="0.75177251"
                           y3="0.00592"
                           yFract="0.00070142"
                           z3="4.13381"
                           zFract="0.18604005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-0.00249"
                           xFract="-0.00029502"
                           y3="2.10732"
                           yFract="0.24968246"
                           z3="8.57328"
                           zFract="0.38583618"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.00848"
                           xFract="0.00100474"
                           y3="6.32498"
                           yFract="0.74940521"
                           z3="8.6119"
                           zFract="0.38757426"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.33338"
                           xFract="0.75040047"
                           y3="0.0073"
                           yFract="0.00086493"
                           z3="8.62471"
                           zFract="0.38815077"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.03735"
                           xFract="-0.00442536"
                           y3="2.1136"
                           yFract="0.25042654"
                           z3="4.12447"
                           zFract="0.18561971"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.27524"
                           xFract="0.50654502"
                           y3="0.0261"
                           yFract="0.00309242"
                           z3="6.37235"
                           zFract="0.28678443"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.11651"
                           xFract="0.25077133"
                           y3="4.21167"
                           yFract="0.49901303"
                           z3="8.45529"
                           zFract="0.3805261"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.25169"
                           xFract="0.50375474"
                           y3="6.32119"
                           yFract="0.74895616"
                           z3="4.24729"
                           zFract="0.19114716"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.39284"
                           xFract="0.7574455"
                           y3="6.37085"
                           yFract="0.75484005"
                           z3="6.40523"
                           zFract="0.28826418"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.09992"
                           xFract="0.24880569"
                           y3="0.00212"
                           yFract="0.00025118"
                           z3="4.28737"
                           zFract="0.19295095"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="-0.02759"
                           xFract="-0.00326896"
                           y3="2.1165"
                           yFract="0.25077014"
                           z3="6.06062"
                           zFract="0.27275518"/>
                     <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="2.07206"
                           xFract="0.24550474"
                           y3="0.00741"
                           yFract="0.00087796"
                           z3="6.40404"
                           zFract="0.28821062"/>
                     <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="0.02015"
                           xFract="0.00238744"
                           y3="-0.17211"
                           yFract="-0.02039218"
                           z3="4.23097"
                           zFract="0.19041269"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.06198"
                           xFract="-0.0073436"
                           y3="0.09714"
                           yFract="0.01150948"
                           z3="8.45546"
                           zFract="0.38053375"/>
                     <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="2.23719"
                           xFract="0.26506991"
                           y3="2.12779"
                           yFract="0.25210782"
                           z3="4.24769"
                           zFract="0.19116517"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.11639"
                           xFract="0.25075711"
                           y3="2.09559"
                           yFract="0.24829265"
                           z3="8.46919"
                           zFract="0.38115167"/>
                     <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="4.21752"
                           xFract="0.49970616"
                           y3="2.12273"
                           yFract="0.25150829"
                           z3="6.3717"
                           zFract="0.28675518"/>
                     <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="0.75512915"
                           y3="0.04271"
                           yFract="0.00506043"
                           z3="6.09225"
                           zFract="0.27417867"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.49733886"
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                           zFract="0.18868002"/>
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                           xFract="0.50288152"
                           y3="0.00768"
                           yFract="0.00090995"
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                           zFract="0.38394869"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.72849408"
                           y3="2.22159"
                           yFract="0.26322156"
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                           id="a60"
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                           xFract="0.74844905"
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                           yFract="0.24306991"
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                           xFract="0.0000"
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                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00133294"
                           y3="6.31937"
                           yFract="0.74874052"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.11881"
                           xFract="0.25104384"
                           y3="4.21495"
                           yFract="0.49940166"
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                           zFract="0.28470162"/>
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                           xFract="0.0000"
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                           yFract="0.5000"
                           z3="0.0000"
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                           x3="0.06873"
                           xFract="0.00814336"
                           y3="4.34869"
                           yFract="0.51524763"
                           z3="4.28266"
                           zFract="0.19273897"/>
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                           xFract="-0.00094905"
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                           yFract="0.48764455"
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                           zFract="0.37894554"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25178318"
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                           yFract="0.74799526"
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                           zFract="0.19177273"/>
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                           xFract="0.2488519"
                           y3="6.36093"
                           yFract="0.75366469"
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                           xFract="0.5000"
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                           x3="4.21537"
                           xFract="0.49945142"
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                     <bond atomRefs2="a33 a54" order="S"/>
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                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
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                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a79" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
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                     <bond atomRefs2="a38 a41" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
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                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.19">
                  <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="0.01342"
                           xFract="0.00159005"
                           y3="6.30907"
                           yFract="0.74752014"
                           z3="4.20697"
                           zFract="0.18933258"/>
                     <atom elementType="Ni"
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                           x3="0.00505"
                           xFract="0.00059834"
                           y3="4.19907"
                           yFract="0.49752014"
                           z3="6.34826"
                           zFract="0.28570027"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.03317"
                           xFract="-0.00393009"
                           y3="0.02139"
                           yFract="0.00253436"
                           z3="6.39198"
                           zFract="0.28766787"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.22546"
                           xFract="0.50064692"
                           y3="2.10735"
                           yFract="0.24968602"
                           z3="8.44604"
                           zFract="0.38010981"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.35083"
                           xFract="0.75246801"
                           y3="2.09096"
                           yFract="0.24774408"
                           z3="6.34294"
                           zFract="0.28546085"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.21297"
                           xFract="0.49916706"
                           y3="2.13907"
                           yFract="0.25344431"
                           z3="4.19173"
                           zFract="0.18864671"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.24177"
                           xFract="0.50257938"
                           y3="6.33795"
                           yFract="0.75094194"
                           z3="8.46261"
                           zFract="0.38085554"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10574"
                           xFract="0.24949526"
                           y3="4.2247"
                           yFract="0.50055687"
                           z3="4.2314"
                           zFract="0.19043204"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.07429"
                           xFract="0.24576896"
                           y3="0.02321"
                           yFract="0.00275"
                           z3="8.46088"
                           zFract="0.38077768"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.24883"
                           xFract="0.50341588"
                           y3="4.19326"
                           yFract="0.49683175"
                           z3="6.34816"
                           zFract="0.28569577"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.07095"
                           xFract="0.24537322"
                           y3="2.11371"
                           yFract="0.25043957"
                           z3="6.35515"
                           zFract="0.28601035"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.36809"
                           xFract="0.75451303"
                           y3="4.18042"
                           yFract="0.49531043"
                           z3="8.42622"
                           zFract="0.37921782"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.06593"
                           xFract="0.24477844"
                           y3="6.3276"
                           yFract="0.74971564"
                           z3="6.37417"
                           zFract="0.28686634"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.31537"
                           xFract="0.74826659"
                           y3="4.21566"
                           yFract="0.49948578"
                           z3="4.22195"
                           zFract="0.19000675"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34283"
                           xFract="0.75152014"
                           y3="0.00585"
                           yFract="0.00069313"
                           z3="4.13331"
                           zFract="0.18601755"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-0.00157"
                           xFract="-0.00018602"
                           y3="2.10477"
                           yFract="0.24938033"
                           z3="8.57404"
                           zFract="0.38587039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.00879"
                           xFract="0.00104147"
                           y3="6.32552"
                           yFract="0.74946919"
                           z3="8.61267"
                           zFract="0.38760891"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.33644"
                           xFract="0.75076303"
                           y3="0.00723"
                           yFract="0.00085664"
                           z3="8.62373"
                           zFract="0.38810666"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.03815"
                           xFract="-0.00452014"
                           y3="2.11447"
                           yFract="0.25052962"
                           z3="4.12678"
                           zFract="0.18572367"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.27518"
                           xFract="0.50653791"
                           y3="0.02721"
                           yFract="0.00322393"
                           z3="6.37625"
                           zFract="0.28695995"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.11827"
                           xFract="0.25097986"
                           y3="4.21157"
                           yFract="0.49900118"
                           z3="8.45977"
                           zFract="0.38072772"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.25243"
                           xFract="0.50384242"
                           y3="6.32004"
                           yFract="0.74881991"
                           z3="4.25009"
                           zFract="0.19127318"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3934"
                           xFract="0.75751185"
                           y3="6.36849"
                           yFract="0.75456043"
                           z3="6.40614"
                           zFract="0.28830513"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.10109"
                           xFract="0.24894431"
                           y3="0.00109"
                           yFract="0.00012915"
                           z3="4.29094"
                           zFract="0.19311161"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
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         <module dictRef="cc:finalization" id="finalization">
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                     <array dataType="xsd:double" dictRef="v:coeffp" size="80">-0.001 0.005 -0.005 0.006 0.006 0.008 0.001 0.012 0.012 0.004 0.001 0.001 0.002 0.002 0.001 0.001 0.003 0.002 0.003 -0.000 -0.003 -0.003 0.003 0.002 0.004 0.002 0.001 -0.003 0.004 0.001 0.003 0.004 0.004 0.000 0.011 0.006 -0.001 0.003 0.004 0.004 0.043 0.109 0.114 0.050 -0.009 -0.004 0.099 0.110 -0.013 0.004 0.194 0.158 -0.074 0.043 0.037 0.026 0.100 0.021 0.109 0.160 0.098 0.141 0.187 0.060 0.017 -0.016 0.000 0.070 0.063 -0.011 0.116 0.024 0.120 0.147 0.154 0.114 0.043 0.022 0.188 0.044</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="80">0.952 1.281 1.334 0.244 1.463 1.277 1.500 1.230 1.409 0.943 0.000 -0.000 0.001 0.001 0.001 0.001 0.001 0.001 0.001 -0.000 0.556 0.511 0.079 0.454 -0.309 -0.237 -0.196 0.504 -0.273 -0.396 0.010 0.009 0.007 0.002 0.012 0.008 0.004 0.007 0.007 0.008 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="80">0.952 1.289 1.328 0.253 1.473 1.293 1.501 1.256 1.431 0.947 0.004 0.003 0.003 0.004 0.002 0.002 0.006 0.004 0.005 -0.001 0.550 0.510 0.084 0.453 -0.310 -0.235 -0.194 0.494 -0.267 -0.389 0.014 0.014 0.014 0.001 0.034 0.019 -0.000 0.011 0.012 0.014 0.048 0.122 0.119 0.054 -0.008 -0.000 0.106 0.121 -0.012 0.005 0.204 0.171 -0.076 0.051 0.041 0.029 0.107 0.022 0.119 0.168 0.106 0.153 0.195 0.065 0.020 -0.011 0.003 0.078 0.068 -0.012 0.123 0.026 0.124 0.159 0.161 0.123 0.047 0.025 0.200 0.046</array>
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                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.294</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">2.974</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">12.405</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">15.672</scalar>
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                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-422.57992442</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-422.57194617</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-422.57593530</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.5571</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2719065E-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>
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                        xFract="0.00159005"
                        y3="6.30907"
                        yFract="0.74752014"
                        z3="4.20697"
                        zFract="0.18933258"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="0.00505"
                        xFract="0.00059834"
                        y3="4.19907"
                        yFract="0.49752014"
                        z3="6.34826"
                        zFract="0.28570027"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
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                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="-0.03317"
                        xFract="-0.00393009"
                        y3="0.02139"
                        yFract="0.00253436"
                        z3="6.39198"
                        zFract="0.28766787"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="4.22546"
                        xFract="0.50064692"
                        y3="2.10735"
                        yFract="0.24968602"
                        z3="8.44604"
                        zFract="0.38010981"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="6.35083"
                        xFract="0.75246801"
                        y3="2.09096"
                        yFract="0.24774408"
                        z3="6.34294"
                        zFract="0.28546085"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="4.21297"
                        xFract="0.49916706"
                        y3="2.13907"
                        yFract="0.25344431"
                        z3="4.19173"
                        zFract="0.18864671"/>
                  <atom elementType="Mg"
                        id="a11"
                        x3="4.24177"
                        xFract="0.50257938"
                        y3="6.33795"
                        yFract="0.75094194"
                        z3="8.46261"
                        zFract="0.38085554"/>
                  <atom elementType="Mg"
                        id="a12"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a13"
                        x3="2.10574"
                        xFract="0.24949526"
                        y3="4.2247"
                        yFract="0.50055687"
                        z3="4.2314"
                        zFract="0.19043204"/>
                  <atom elementType="Mg"
                        id="a14"
                        x3="2.07429"
                        xFract="0.24576896"
                        y3="0.02321"
                        yFract="0.00275"
                        z3="8.46088"
                        zFract="0.38077768"/>
                  <atom elementType="Mg"
                        id="a15"
                        x3="0.0000"
                        xFract="0.0000"
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                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
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                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a17"
                        x3="4.24883"
                        xFract="0.50341588"
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                        yFract="0.49683175"
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                        zFract="0.28569577"/>
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                        x3="2.07095"
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                        y3="2.11371"
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                        z3="6.37417"
                        zFract="0.28686634"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="6.31537"
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                        yFract="0.49948578"
                        z3="4.22195"
                        zFract="0.19000675"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="0.0000"
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                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
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                        x3="4.2200"
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                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="6.34283"
                        xFract="0.75152014"
                        y3="0.00585"
                        yFract="0.00069313"
                        z3="4.13331"
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                  <atom elementType="Cu"
                        id="a26"
                        x3="-0.00157"
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                        y3="2.10477"
                        yFract="0.24938033"
                        z3="8.57404"
                        zFract="0.38587039"/>
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                        id="a27"
                        x3="0.00879"
                        xFract="0.00104147"
                        y3="6.32552"
                        yFract="0.74946919"
                        z3="8.61267"
                        zFract="0.38760891"/>
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                        id="a28"
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                        y3="0.00723"
                        yFract="0.00085664"
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                        zFract="0.18572367"/>
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                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        z3="0.0000"
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                        z3="6.37625"
                        zFract="0.28695995"/>
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                        y3="4.21157"
                        yFract="0.49900118"
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         </module>
      </module>
   </module>
</module>
