<?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">2024-02-13T12:11:13.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
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                        y3="4.2200"
                        yFract="0.5000"
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                        zFract="0.37981999"/>
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                        id="a2"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a3"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        zFract="0.18991"/>
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                        x3="4.2200"
                        xFract="0.5000"
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                        zFract="0.18991"/>
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                        y3="6.3300"
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                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        xFract="0.7500"
                        y3="6.3300"
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                        zFract="0.09495"/>
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                        id="a19"
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                        xFract="0.5000"
                        y3="6.3300"
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                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
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                        zFract="0.37981999"/>
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                        id="a22"
                        x3="2.1100"
                        xFract="0.2500"
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                        id="a25"
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                        xFract="0.7500"
                        y3="4.2200"
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                        y3="6.3300"
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                        id="a27"
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                        xFract="0.7500"
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                        yFract="0.5000"
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                        zFract="0.18991"/>
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                        id="a28"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <bond atomRefs2="a36 a41" order="S"/>
                  <bond atomRefs2="a36 a45" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
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                  <bond atomRefs2="a38 a79" order="S"/>
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                  <bond atomRefs2="a39 a49" order="S"/>
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               <formula concise="Cu10Mg10Ni10O40Zn10">
                  <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2759.510000000007</scalar>
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               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
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                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
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               <parameter dictRef="v:ldipol">
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               <parameter dictRef="v:idipol">
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                  <scalar dataType="xsd:string">0</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">
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                  <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>
                  </crystal>
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                           xFract="0.2500"
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                           yFract="0.5000"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a3"
                           x3="4.2200"
                           xFract="0.5000"
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                           id="a4"
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                           xFract="0.0000"
                           y3="0.0000"
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                           z3="6.32959"
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                           id="a5"
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                           y3="0.0000"
                           yFract="0.0000"
                           z3="4.2198"
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                           id="a6"
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                           xFract="0.5000"
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                           z3="4.2198"
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="8.4396"
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                           yFract="0.5000"
                           z3="8.4396"
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                           z3="6.32959"
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                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
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                           yFract="0.5000"
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                           id="a13"
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                           xFract="0.5000"
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                     <bond atomRefs2="a22 a55" order="S"/>
                     <bond atomRefs2="a23 a46" order="S"/>
                     <bond atomRefs2="a23 a41" order="S"/>
                     <bond atomRefs2="a23 a45" order="S"/>
                     <bond atomRefs2="a23 a43" order="S"/>
                     <bond atomRefs2="a24 a60" order="S"/>
                     <bond atomRefs2="a24 a54" order="S"/>
                     <bond atomRefs2="a24 a57" order="S"/>
                     <bond atomRefs2="a25 a78" order="S"/>
                     <bond atomRefs2="a25 a73" order="S"/>
                     <bond atomRefs2="a25 a75" order="S"/>
                     <bond atomRefs2="a25 a58" order="S"/>
                     <bond atomRefs2="a26 a68" order="S"/>
                     <bond atomRefs2="a26 a63" order="S"/>
                     <bond atomRefs2="a26 a61" order="S"/>
                     <bond atomRefs2="a26 a69" order="S"/>
                     <bond atomRefs2="a26 a71" order="S"/>
                     <bond atomRefs2="a27 a79" order="S"/>
                     <bond atomRefs2="a27 a74" order="S"/>
                     <bond atomRefs2="a27 a73" order="S"/>
                     <bond atomRefs2="a27 a76" order="S"/>
                     <bond atomRefs2="a27 a59" order="S"/>
                     <bond atomRefs2="a28 a54" order="S"/>
                     <bond atomRefs2="a28 a57" order="S"/>
                     <bond atomRefs2="a28 a52" order="S"/>
                     <bond atomRefs2="a28 a56" order="S"/>
                     <bond atomRefs2="a28 a44" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a29 a63" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a29 a61" order="S"/>
                     <bond atomRefs2="a29 a41" order="S"/>
                     <bond atomRefs2="a30 a68" order="S"/>
                     <bond atomRefs2="a30 a63" order="S"/>
                     <bond atomRefs2="a30 a65" order="S"/>
                     <bond atomRefs2="a30 a48" order="S"/>
                     <bond atomRefs2="a30 a75" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a31 a43" order="S"/>
                     <bond atomRefs2="a31 a46" order="S"/>
                     <bond atomRefs2="a31 a56" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a33 a55" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a43" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a34 a78" order="S"/>
                     <bond atomRefs2="a34 a68" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a41" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a75" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a48" 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="2.11223"
                           xFract="0.25026422"
                           y3="4.21749"
                           yFract="0.49970261"
                           z3="8.42547"
                           zFract="0.37918407"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.31888"
                           xFract="0.74868246"
                           y3="2.10741"
                           yFract="0.24969313"
                           z3="6.34254"
                           zFract="0.28544284"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="-0.0070"
                           xFract="-0.00082938"
                           y3="0.00013"
                           yFract="0.0000154"
                           z3="6.33378"
                           zFract="0.2850486"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.32664"
                           xFract="0.7496019"
                           y3="0.00502"
                           yFract="0.00059479"
                           z3="4.2285"
                           zFract="0.19030153"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.22451"
                           xFract="0.50053436"
                           y3="2.11338"
                           yFract="0.25040047"
                           z3="4.23014"
                           zFract="0.19037534"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.11072"
                           xFract="0.25008531"
                           y3="6.33356"
                           yFract="0.7504218"
                           z3="6.33213"
                           zFract="0.28497435"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.00448"
                           xFract="-0.00053081"
                           y3="6.32632"
                           yFract="0.74956398"
                           z3="8.42357"
                           zFract="0.37909856"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.32839"
                           xFract="0.74980924"
                           y3="4.21745"
                           yFract="0.49969787"
                           z3="8.43425"
                           zFract="0.37957921"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.32754"
                           xFract="0.74970853"
                           y3="6.33643"
                           yFract="0.75076185"
                           z3="6.34484"
                           zFract="0.28554635"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.01002"
                           xFract="-0.0011872"
                           y3="4.22292"
                           yFract="0.50034597"
                           z3="6.34128"
                           zFract="0.28538614"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.23011"
                           xFract="0.50119787"
                           y3="4.2071"
                           yFract="0.49847156"
                           z3="6.33333"
                           zFract="0.28502835"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.01124"
                           xFract="-0.00133175"
                           y3="2.11204"
                           yFract="0.25024171"
                           z3="8.42213"
                           zFract="0.37903375"/>
                     <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="-0.00667"
                           xFract="-0.00079028"
                           y3="2.10372"
                           yFract="0.24925592"
                           z3="4.21695"
                           zFract="0.18978173"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.11372"
                           xFract="0.25044076"
                           y3="0.00126"
                           yFract="0.00014929"
                           z3="8.41602"
                           zFract="0.37875878"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.11877"
                           xFract="0.2510391"
                           y3="4.21961"
                           yFract="0.49995379"
                           z3="4.19799"
                           zFract="0.18892844"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="-0.00417"
                           xFract="-0.00049408"
                           y3="6.33647"
                           yFract="0.75076659"
                           z3="4.20436"
                           zFract="0.18921512"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.22844"
                           xFract="0.5010"
                           y3="6.32936"
                           yFract="0.74992417"
                           z3="8.42208"
                           zFract="0.3790315"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.22776"
                           xFract="0.50091943"
                           y3="2.11125"
                           yFract="0.2501481"
                           z3="8.48233"
                           zFract="0.38174302"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.32711"
                           xFract="0.74965758"
                           y3="0.00222"
                           yFract="0.00026303"
                           z3="8.47416"
                           zFract="0.38137534"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.32787"
                           xFract="0.74974763"
                           y3="4.21426"
                           yFract="0.49931991"
                           z3="4.21965"
                           zFract="0.18990324"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.22578"
                           xFract="0.50068483"
                           y3="0.00645"
                           yFract="0.00076422"
                           z3="6.33658"
                           zFract="0.28517462"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.1137"
                           xFract="0.25043839"
                           y3="0.00217"
                           yFract="0.00025711"
                           z3="4.21407"
                           zFract="0.18965212"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.22109"
                           xFract="0.50012915"
                           y3="6.32976"
                           yFract="0.74997156"
                           z3="4.21911"
                           zFract="0.18987894"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.12216"
                           xFract="0.25144076"
                           y3="2.1035"
                           yFract="0.24922986"
                           z3="6.3362"
                           zFract="0.28515752"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="-0.01487"
                           xFract="-0.00176185"
                           y3="2.11453"
                           yFract="0.25053673"
                           z3="6.32572"
                           zFract="0.28468587"/>
                     <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="2.07725"
                           xFract="0.24611967"
                           y3="-0.0265"
                           yFract="-0.00313981"
                           z3="6.34004"
                           zFract="0.28533033"/>
                     <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="-0.01821"
                           xFract="-0.00215758"
                           y3="-0.00167"
                           yFract="-0.00019787"
                           z3="4.2453"
                           zFract="0.19105761"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.00173"
                           xFract="0.00020498"
                           y3="0.00122"
                           yFract="0.00014455"
                           z3="8.43858"
                           zFract="0.37977408"/>
                     <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="2.10231"
                           xFract="0.24908886"
                           y3="2.12956"
                           yFract="0.25231754"
                           z3="4.22955"
                           zFract="0.19034878"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.09791"
                           xFract="0.24856754"
                           y3="2.11468"
                           yFract="0.2505545"
                           z3="8.45925"
                           zFract="0.38070432"/>
                     <atom elementType="O"
                           id="a51"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="4.23919"
                           xFract="0.5022737"
                           y3="2.12242"
                           yFract="0.25147156"
                           z3="6.27648"
                           zFract="0.28246985"/>
                     <atom elementType="O"
                           id="a53"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="6.36421"
                           xFract="0.75405332"
                           y3="-0.00918"
                           yFract="-0.00108768"
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                           zFract="0.28209451"/>
                     <atom elementType="O"
                           id="a55"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50237559"
                           y3="0.01064"
                           yFract="0.00126066"
                           z3="4.22615"
                           zFract="0.19019577"/>
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                           xFract="0.49981635"
                           y3="-0.00767"
                           yFract="-0.00090877"
                           z3="8.45295"
                           zFract="0.38042079"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a59"
                           x3="6.33234"
                           xFract="0.75027725"
                           y3="2.08448"
                           yFract="0.2469763"
                           z3="4.21933"
                           zFract="0.18988884"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.33238"
                           xFract="0.75028199"
                           y3="2.12956"
                           yFract="0.25231754"
                           z3="8.43087"
                           zFract="0.37942709"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a62"
                           x3="-0.00061"
                           xFract="-0.00007227"
                           y3="6.33225"
                           yFract="0.75026659"
                           z3="6.33624"
                           zFract="0.28515932"/>
                     <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="2.10776"
                           xFract="0.2497346"
                           y3="4.24474"
                           yFract="0.50293128"
                           z3="6.33137"
                           zFract="0.28494014"/>
                     <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="0.02583"
                           xFract="0.00306043"
                           y3="4.22227"
                           yFract="0.50026896"
                           z3="4.23766"
                           zFract="0.19071377"/>
                     <atom elementType="O"
                           id="a67"
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                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.4">
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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="0.25058649"
                           y3="4.21441"
                           yFract="0.49933768"
                           z3="8.40819"
                           zFract="0.37840639"/>
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                           xFract="0.74707346"
                           y3="2.10425"
                           yFract="0.24931872"
                           z3="6.35838"
                           zFract="0.28615572"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="-0.01556"
                           xFract="-0.0018436"
                           y3="0.0003"
                           yFract="0.00003555"
                           z3="6.33891"
                           zFract="0.28527948"/>
                     <atom elementType="Ni"
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                           xFract="0.74911611"
                           y3="0.01115"
                           yFract="0.00132109"
                           z3="4.23914"
                           zFract="0.19078038"/>
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                           x3="4.23001"
                           xFract="0.50118602"
                           y3="2.11751"
                           yFract="0.25088981"
                           z3="4.24278"
                           zFract="0.19094419"/>
                     <atom elementType="Ni"
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                           x3="2.11159"
                           xFract="0.25018839"
                           y3="6.33792"
                           yFract="0.75093839"
                           z3="6.33524"
                           zFract="0.28511431"/>
                     <atom elementType="Ni"
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                           x3="-0.00996"
                           xFract="-0.00118009"
                           y3="6.32182"
                           yFract="0.74903081"
                           z3="8.40398"
                           zFract="0.37821692"/>
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                           xFract="0.74957701"
                           y3="4.21434"
                           yFract="0.49932938"
                           z3="8.42772"
                           zFract="0.37928533"/>
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                           xFract="0.74935308"
                           y3="6.34429"
                           yFract="0.75169313"
                           z3="6.36348"
                           zFract="0.28638524"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.02226"
                           xFract="-0.00263744"
                           y3="4.22649"
                           yFract="0.50076896"
                           z3="6.35557"
                           zFract="0.28602925"/>
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                           x3="4.24246"
                           xFract="0.50266114"
                           y3="4.19132"
                           yFract="0.4966019"
                           z3="6.33791"
                           zFract="0.28523447"/>
                     <atom elementType="Mg"
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                           xFract="-0.00295972"
                           y3="2.11454"
                           yFract="0.25053791"
                           z3="8.40078"
                           zFract="0.37807291"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.01482"
                           xFract="-0.00175592"
                           y3="2.09605"
                           yFract="0.24834716"
                           z3="4.21347"
                           zFract="0.18962511"/>
                     <atom elementType="Mg"
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                           x3="2.11827"
                           xFract="0.25097986"
                           y3="0.00279"
                           yFract="0.00033057"
                           z3="8.3872"
                           zFract="0.37746175"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1295"
                           xFract="0.25231043"
                           y3="4.21913"
                           yFract="0.49989692"
                           z3="4.17133"
                           zFract="0.18772862"/>
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                           x3="-0.00928"
                           xFract="-0.00109953"
                           y3="6.34437"
                           yFract="0.75170261"
                           z3="4.18548"
                           zFract="0.18836544"/>
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                           x3="4.23875"
                           xFract="0.50222156"
                           y3="6.32857"
                           yFract="0.74983057"
                           z3="8.40067"
                           zFract="0.37806796"/>
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                           x3="4.23725"
                           xFract="0.50204384"
                           y3="2.11278"
                           yFract="0.25032938"
                           z3="8.53457"
                           zFract="0.38409406"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.32359"
                           xFract="0.74924052"
                           y3="0.00493"
                           yFract="0.00058412"
                           z3="8.51641"
                           zFract="0.38327678"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.32527"
                           xFract="0.74943957"
                           y3="4.20724"
                           yFract="0.49848815"
                           z3="4.21947"
                           zFract="0.18989514"/>
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                           x3="4.23285"
                           xFract="0.50152251"
                           y3="0.01433"
                           yFract="0.00169787"
                           z3="6.34512"
                           zFract="0.28555896"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="2.11822"
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                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a75" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.5">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="2.11704"
                           xFract="0.25083412"
                           y3="4.21546"
                           yFract="0.49946209"
                           z3="8.39671"
                           zFract="0.37788974"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.30651"
                           xFract="0.74721682"
                           y3="2.09994"
                           yFract="0.24880806"
                           z3="6.35901"
                           zFract="0.28618407"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="-0.02807"
                           xFract="-0.00332583"
                           y3="-0.00469"
                           yFract="-0.00055569"
                           z3="6.3382"
                           zFract="0.28524752"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.32933"
                           xFract="0.74992062"
                           y3="0.00761"
                           yFract="0.00090166"
                           z3="4.2176"
                           zFract="0.18981098"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.23129"
                           xFract="0.50133768"
                           y3="2.12453"
                           yFract="0.25172156"
                           z3="4.21625"
                           zFract="0.18975023"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.10645"
                           xFract="0.24957938"
                           y3="6.31806"
                           yFract="0.74858531"
                           z3="6.34287"
                           zFract="0.2854577"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.00854"
                           xFract="-0.00101185"
                           y3="6.31915"
                           yFract="0.74871445"
                           z3="8.39315"
                           zFract="0.37772952"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.32654"
                           xFract="0.74959005"
                           y3="4.21683"
                           yFract="0.49962441"
                           z3="8.42424"
                           zFract="0.37912871"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.33223"
                           xFract="0.75026422"
                           y3="6.34575"
                           yFract="0.75186611"
                           z3="6.36972"
                           zFract="0.28666607"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.02256"
                           xFract="-0.00267299"
                           y3="4.23469"
                           yFract="0.50174052"
                           z3="6.34795"
                           zFract="0.28568632"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.24613"
                           xFract="0.50309597"
                           y3="4.19289"
                           yFract="0.49678791"
                           z3="6.33917"
                           zFract="0.28529118"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.03073"
                           xFract="-0.003641"
                           y3="2.11558"
                           yFract="0.25066114"
                           z3="8.38771"
                           zFract="0.3774847"/>
                     <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="-0.01674"
                           xFract="-0.00198341"
                           y3="2.10309"
                           yFract="0.24918128"
                           z3="4.22327"
                           zFract="0.19006616"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.11823"
                           xFract="0.25097512"
                           y3="-0.0012"
                           yFract="-0.00014218"
                           z3="8.38499"
                           zFract="0.37736229"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.12151"
                           xFract="0.25136374"
                           y3="4.2195"
                           yFract="0.49994076"
                           z3="4.17374"
                           zFract="0.18783708"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="-0.01201"
                           xFract="-0.00142299"
                           y3="6.33796"
                           yFract="0.75094313"
                           z3="4.19207"
                           zFract="0.18866202"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.24227"
                           xFract="0.50263863"
                           y3="6.32587"
                           yFract="0.74951066"
                           z3="8.39365"
                           zFract="0.37775203"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.24006"
                           xFract="0.50237678"
                           y3="2.11576"
                           yFract="0.25068246"
                           z3="8.56928"
                           zFract="0.38565617"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.32242"
                           xFract="0.7491019"
                           y3="0.00356"
                           yFract="0.0004218"
                           z3="8.53563"
                           zFract="0.38414176"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.33327"
                           xFract="0.75038744"
                           y3="4.20731"
                           yFract="0.49849645"
                           z3="4.22576"
                           zFract="0.19017822"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.24613"
                           xFract="0.50309597"
                           y3="0.01584"
                           yFract="0.00187678"
                           z3="6.35593"
                           zFract="0.28604545"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.1204"
                           xFract="0.25123223"
                           y3="0.00659"
                           yFract="0.00078081"
                           z3="4.20737"
                           zFract="0.18935059"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a38"
                           x3="4.22772"
                           xFract="0.50091469"
                           y3="6.32607"
                           yFract="0.74953436"
                           z3="4.2305"
                           zFract="0.19039154"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.14275"
                           xFract="0.25388033"
                           y3="2.1001"
                           yFract="0.24882701"
                           z3="6.35282"
                           zFract="0.28590549"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00403199"
                           y3="2.1224"
                           yFract="0.25146919"
                           z3="6.32337"
                           zFract="0.28458011"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a44"
                           x3="2.00665"
                           xFract="0.23775474"
                           y3="-0.06962"
                           yFract="-0.00824882"
                           z3="6.3427"
                           zFract="0.28545005"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00365166"
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                           yFract="-0.00007938"
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                           zFract="0.19327453"/>
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                           xFract="-0.00159953"
                           y3="0.0048"
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                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
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                     <bond atomRefs2="a39 a42" order="S"/>
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                     <bond atomRefs2="a40 a51" 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.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="2.1181"
                           xFract="0.25095972"
                           y3="4.21599"
                           yFract="0.49952488"
                           z3="8.39091"
                           zFract="0.37762871"/>
                     <atom elementType="Ni"
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                           x3="6.30712"
                           xFract="0.7472891"
                           y3="2.09776"
                           yFract="0.24854976"
                           z3="6.35932"
                           zFract="0.28619802"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="-0.03438"
                           xFract="-0.00407346"
                           y3="-0.00721"
                           yFract="-0.00085427"
                           z3="6.33784"
                           zFract="0.28523132"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.33276"
                           xFract="0.75032701"
                           y3="0.00583"
                           yFract="0.00069076"
                           z3="4.20673"
                           zFract="0.18932178"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.23194"
                           xFract="0.50141469"
                           y3="2.12808"
                           yFract="0.25214218"
                           z3="4.20287"
                           zFract="0.18914806"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.10385"
                           xFract="0.24927133"
                           y3="6.30804"
                           yFract="0.7473981"
                           z3="6.34672"
                           zFract="0.28563096"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.00782"
                           xFract="-0.00092654"
                           y3="6.31781"
                           yFract="0.74855569"
                           z3="8.38769"
                           zFract="0.3774838"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3266"
                           xFract="0.74959716"
                           y3="4.21809"
                           yFract="0.4997737"
                           z3="8.42249"
                           zFract="0.37904995"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.33611"
                           xFract="0.75072393"
                           y3="6.34648"
                           yFract="0.75195261"
                           z3="6.37287"
                           zFract="0.28680783"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.02271"
                           xFract="-0.00269076"
                           y3="4.23883"
                           yFract="0.50223104"
                           z3="6.34411"
                           zFract="0.2855135"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.24798"
                           xFract="0.50331517"
                           y3="4.19368"
                           yFract="0.49688152"
                           z3="6.3398"
                           zFract="0.28531953"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.03363"
                           xFract="-0.0039846"
                           y3="2.1161"
                           yFract="0.25072275"
                           z3="8.38112"
                           zFract="0.37718812"/>
                     <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="-0.01772"
                           xFract="-0.00209953"
                           y3="2.10664"
                           yFract="0.2496019"
                           z3="4.22822"
                           zFract="0.19028893"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.11821"
                           xFract="0.25097275"
                           y3="-0.00321"
                           yFract="-0.00038033"
                           z3="8.38388"
                           zFract="0.37731233"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.11748"
                           xFract="0.25088626"
                           y3="4.21968"
                           yFract="0.49996209"
                           z3="4.17496"
                           zFract="0.18789199"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="-0.01338"
                           xFract="-0.00158531"
                           y3="6.33473"
                           yFract="0.75056043"
                           z3="4.1954"
                           zFract="0.18881188"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.24405"
                           xFract="0.50284953"
                           y3="6.3245"
                           yFract="0.74934834"
                           z3="8.3901"
                           zFract="0.37759226"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.24148"
                           xFract="0.50254502"
                           y3="2.11727"
                           yFract="0.25086137"
                           z3="8.5868"
                           zFract="0.38644464"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.32183"
                           xFract="0.74903199"
                           y3="0.00287"
                           yFract="0.00034005"
                           z3="8.54533"
                           zFract="0.38457831"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.33731"
                           xFract="0.75086611"
                           y3="4.20734"
                           yFract="0.4985"
                           z3="4.22894"
                           zFract="0.19032133"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.25283"
                           xFract="0.50388981"
                           y3="0.0166"
                           yFract="0.00196682"
                           z3="6.36138"
                           zFract="0.28629073"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.1215"
                           xFract="0.25136256"
                           y3="0.00748"
                           yFract="0.00088626"
                           z3="4.20753"
                           zFract="0.18935779"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.23039"
                           xFract="0.50123104"
                           y3="6.32436"
                           yFract="0.74933175"
                           z3="4.23666"
                           zFract="0.19066877"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.14564"
                           xFract="0.25422275"
                           y3="2.1024"
                           yFract="0.24909953"
                           z3="6.35713"
                           zFract="0.28609946"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="-0.03453"
                           xFract="-0.00409123"
                           y3="2.12358"
                           yFract="0.251609"
                           z3="6.32457"
                           zFract="0.28463411"/>
                     <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="1.99123"
                           xFract="0.23592773"
                           y3="-0.07503"
                           yFract="-0.00888981"
                           z3="6.3376"
                           zFract="0.28522052"/>
                     <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="-0.02596"
                           xFract="-0.00307583"
                           y3="0.00086"
                           yFract="0.0001019"
                           z3="4.30368"
                           zFract="0.19368497"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.02225"
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                     <bond atomRefs2="a18 a49" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a66" order="S"/>
                     <bond atomRefs2="a19 a62" order="S"/>
                     <bond atomRefs2="a19 a69" order="S"/>
                     <bond atomRefs2="a19 a61" order="S"/>
                     <bond atomRefs2="a20 a72" order="S"/>
                     <bond atomRefs2="a20 a77" order="S"/>
                     <bond atomRefs2="a20 a80" order="S"/>
                     <bond atomRefs2="a20 a70" order="S"/>
                     <bond atomRefs2="a21 a60" order="S"/>
                     <bond atomRefs2="a21 a57" order="S"/>
                     <bond atomRefs2="a21 a77" order="S"/>
                     <bond atomRefs2="a21 a50" order="S"/>
                     <bond atomRefs2="a22 a48" order="S"/>
                     <bond atomRefs2="a22 a43" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a55" order="S"/>
                     <bond atomRefs2="a23 a45" order="S"/>
                     <bond atomRefs2="a23 a41" order="S"/>
                     <bond atomRefs2="a23 a43" order="S"/>
                     <bond atomRefs2="a24 a57" order="S"/>
                     <bond atomRefs2="a25 a78" order="S"/>
                     <bond atomRefs2="a25 a73" order="S"/>
                     <bond atomRefs2="a25 a75" order="S"/>
                     <bond atomRefs2="a25 a58" order="S"/>
                     <bond atomRefs2="a26 a68" order="S"/>
                     <bond atomRefs2="a26 a63" order="S"/>
                     <bond atomRefs2="a26 a61" order="S"/>
                     <bond atomRefs2="a26 a69" order="S"/>
                     <bond atomRefs2="a26 a71" order="S"/>
                     <bond atomRefs2="a27 a76" order="S"/>
                     <bond atomRefs2="a27 a73" order="S"/>
                     <bond atomRefs2="a27 a74" order="S"/>
                     <bond atomRefs2="a28 a52" order="S"/>
                     <bond atomRefs2="a28 a57" order="S"/>
                     <bond atomRefs2="a28 a56" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a29 a61" order="S"/>
                     <bond atomRefs2="a29 a63" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a29 a41" order="S"/>
                     <bond atomRefs2="a30 a68" order="S"/>
                     <bond atomRefs2="a30 a63" order="S"/>
                     <bond atomRefs2="a30 a65" order="S"/>
                     <bond atomRefs2="a30 a48" order="S"/>
                     <bond atomRefs2="a30 a75" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a43" order="S"/>
                     <bond atomRefs2="a31 a46" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a31 a56" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a33 a55" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a33 a43" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a34 a78" order="S"/>
                     <bond atomRefs2="a34 a68" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a41" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a75" order="S"/>
                     <bond atomRefs2="a40 a48" 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="2.11843"
                           xFract="0.25099882"
                           y3="4.21355"
                           yFract="0.49923578"
                           z3="8.39785"
                           zFract="0.37794104"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.30457"
                           xFract="0.74698697"
                           y3="2.09311"
                           yFract="0.24799882"
                           z3="6.35189"
                           zFract="0.28586364"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="-0.02641"
                           xFract="-0.00312915"
                           y3="-0.0068"
                           yFract="-0.00080569"
                           z3="6.32864"
                           zFract="0.28481728"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.34036"
                           xFract="0.75122749"
                           y3="0.00551"
                           yFract="0.00065284"
                           z3="4.1949"
                           zFract="0.18878938"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2333"
                           xFract="0.50157583"
                           y3="2.12479"
                           yFract="0.25175237"
                           z3="4.1984"
                           zFract="0.18894689"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.10144"
                           xFract="0.24898578"
                           y3="6.31679"
                           yFract="0.74843483"
                           z3="6.3432"
                           zFract="0.28547255"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.00858"
                           xFract="-0.00101659"
                           y3="6.31434"
                           yFract="0.74814455"
                           z3="8.39043"
                           zFract="0.37760711"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.32891"
                           xFract="0.74987085"
                           y3="4.21985"
                           yFract="0.49998223"
                           z3="8.42352"
                           zFract="0.37909631"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3400"
                           xFract="0.75118483"
                           y3="6.3496"
                           yFract="0.75232227"
                           z3="6.36822"
                           zFract="0.28659856"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.02669"
                           xFract="-0.00316232"
                           y3="4.24103"
                           yFract="0.50249171"
                           z3="6.34155"
                           zFract="0.28539829"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.25345"
                           xFract="0.50396327"
                           y3="4.18971"
                           yFract="0.49641114"
                           z3="6.33629"
                           zFract="0.28516157"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.03943"
                           xFract="-0.0046718"
                           y3="2.11891"
                           yFract="0.25105569"
                           z3="8.3755"
                           zFract="0.37693519"/>
                     <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="-0.01641"
                           xFract="-0.00194431"
                           y3="2.1069"
                           yFract="0.2496327"
                           z3="4.23729"
                           zFract="0.19069712"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.11408"
                           xFract="0.25048341"
                           y3="-0.00785"
                           yFract="-0.00093009"
                           z3="8.37864"
                           zFract="0.37707651"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.11439"
                           xFract="0.25052014"
                           y3="4.22189"
                           yFract="0.50022393"
                           z3="4.18134"
                           zFract="0.18817912"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="-0.01217"
                           xFract="-0.00144194"
                           y3="6.33735"
                           yFract="0.75087085"
                           z3="4.20303"
                           zFract="0.18915527"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.24764"
                           xFract="0.50327488"
                           y3="6.32061"
                           yFract="0.74888744"
                           z3="8.38827"
                           zFract="0.3775099"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.24344"
                           xFract="0.50277725"
                           y3="2.12205"
                           yFract="0.25142773"
                           z3="8.61247"
                           zFract="0.38759991"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.32084"
                           xFract="0.74891469"
                           y3="0.00192"
                           yFract="0.00022749"
                           z3="8.55833"
                           zFract="0.38516337"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.33939"
                           xFract="0.75111256"
                           y3="4.20812"
                           yFract="0.49859242"
                           z3="4.2337"
                           zFract="0.19053555"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.26601"
                           xFract="0.50545142"
                           y3="0.02057"
                           yFract="0.0024372"
                           z3="6.36506"
                           zFract="0.28645635"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.12477"
                           xFract="0.25175"
                           y3="0.00767"
                           yFract="0.00090877"
                           z3="4.21321"
                           zFract="0.18961341"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.23334"
                           xFract="0.50158057"
                           y3="6.32501"
                           yFract="0.74940877"
                           z3="4.24487"
                           zFract="0.19103825"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.15461"
                           xFract="0.25528555"
                           y3="2.09818"
                           yFract="0.24859953"
                           z3="6.36423"
                           zFract="0.28641899"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="-0.0294"
                           xFract="-0.00348341"
                           y3="2.1350"
                           yFract="0.25296209"
                           z3="6.32681"
                           zFract="0.28473492"/>
                     <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="1.96253"
                           xFract="0.23252725"
                           y3="-0.08422"
                           yFract="-0.00997867"
                           z3="6.34264"
                           zFract="0.28544734"/>
                     <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="-0.01218"
                           xFract="-0.00144313"
                           y3="0.00058"
                           yFract="0.00006872"
                           z3="4.31178"
                           zFract="0.1940495"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.04347"
                           xFract="-0.00515047"
                           y3="0.0047"
                           yFract="0.00055687"
                           z3="8.41799"
                           zFract="0.37884743"/>
                     <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="2.08612"
                           xFract="0.24717062"
                           y3="2.13723"
                           yFract="0.2532263"
                           z3="4.27441"
                           zFract="0.19236769"/>
                     <atom elementType="O"
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                           x3="2.08263"
                           xFract="0.24675711"
                           y3="2.12187"
                           yFract="0.2514064"
                           z3="8.47355"
                           zFract="0.38134788"/>
                     <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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                           xFract="0.50424526"
                           y3="2.1180"
                           yFract="0.25094787"
                           z3="6.20929"
                           zFract="0.27944599"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.76618839"
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                           yFract="-0.00077488"
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                           zFract="0.27771152"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5038981"
                           y3="0.01304"
                           yFract="0.00154502"
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                           zFract="0.19164536"/>
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                           xFract="0.50285664"
                           y3="-0.0118"
                           yFract="-0.0013981"
                           z3="8.48015"
                           zFract="0.38164491"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a59"
                           x3="6.34033"
                           xFract="0.75122393"
                           y3="2.00358"
                           yFract="0.237391"
                           z3="4.20072"
                           zFract="0.18905131"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.31555"
                           xFract="0.74828791"
                           y3="2.19714"
                           yFract="0.26032464"
                           z3="8.42104"
                           zFract="0.3789847"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a62"
                           x3="-0.0017"
                           xFract="-0.00020142"
                           y3="6.33145"
                           yFract="0.7501718"
                           z3="6.34548"
                           zFract="0.28557516"/>
                     <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="2.1157"
                           xFract="0.25067536"
                           y3="4.29107"
                           yFract="0.50842062"
                           z3="6.35204"
                           zFract="0.28587039"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.9">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="4.21208"
                           yFract="0.49906161"
                           z3="8.40311"
                           zFract="0.37817777"/>
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                           xFract="0.74680332"
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                           yFract="0.24776066"
                           z3="6.34772"
                           zFract="0.28567597"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           xFract="-0.00242299"
                           y3="-0.00595"
                           yFract="-0.00070498"
                           z3="6.32366"
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                           y3="0.00579"
                           yFract="0.00068602"
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                           xFract="0.50164455"
                           y3="2.1221"
                           yFract="0.25143365"
                           z3="4.19928"
                           zFract="0.1889865"/>
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                           xFract="0.2489064"
                           y3="6.3241"
                           yFract="0.74930095"
                           z3="6.3403"
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                           yFract="0.74795853"
                           z3="8.3933"
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                           yFract="0.50006043"
                           z3="8.42453"
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                           y3="6.35113"
                           yFract="0.75250355"
                           z3="6.36487"
                           zFract="0.28644779"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00341706"
                           y3="4.24122"
                           yFract="0.50251422"
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                           zFract="0.28537804"/>
                     <atom elementType="Mg"
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                           xFract="0.50426422"
                           y3="4.18733"
                           yFract="0.49612915"
                           z3="6.3342"
                           zFract="0.28506751"/>
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                           y3="2.12033"
                           yFract="0.25122393"
                           z3="8.37405"
                           zFract="0.37686994"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           xFract="-0.00183057"
                           y3="2.10616"
                           yFract="0.24954502"
                           z3="4.24105"
                           zFract="0.19086634"/>
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                           x3="2.11181"
                           xFract="0.25021445"
                           y3="-0.00991"
                           yFract="-0.00117417"
                           z3="8.37603"
                           zFract="0.37695905"/>
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                           x3="2.11369"
                           xFract="0.2504372"
                           y3="4.22305"
                           yFract="0.50036137"
                           z3="4.18455"
                           zFract="0.18832358"/>
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                           y3="6.3396"
                           yFract="0.75113744"
                           z3="4.2064"
                           zFract="0.18930693"/>
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                           xFract="0.50345735"
                           y3="6.31881"
                           yFract="0.74867417"
                           z3="8.38814"
                           zFract="0.37750405"/>
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                           x3="4.24417"
                           xFract="0.50286374"
                           y3="2.12431"
                           yFract="0.2516955"
                           z3="8.62223"
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7488673"
                           y3="0.00157"
                           yFract="0.00018602"
                           z3="8.56307"
                           zFract="0.38537669"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
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                           y3="6.3300"
                           yFract="0.7500"
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                           xFract="0.75112915"
                           y3="4.20854"
                           yFract="0.49864218"
                           z3="4.23553"
                           zFract="0.19061791"/>
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                           xFract="0.50611374"
                           y3="0.02256"
                           yFract="0.00267299"
                           z3="6.36572"
                           zFract="0.28648605"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a75" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.10">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.11865"
                           xFract="0.25102488"
                           y3="4.21239"
                           yFract="0.49909834"
                           z3="8.40367"
                           zFract="0.37820297"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.30249"
                           xFract="0.74674052"
                           y3="2.09055"
                           yFract="0.2476955"
                           z3="6.34664"
                           zFract="0.28562736"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="-0.03297"
                           xFract="-0.0039064"
                           y3="-0.00296"
                           yFract="-0.00035071"
                           z3="6.32821"
                           zFract="0.28479793"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.34491"
                           xFract="0.75176659"
                           y3="0.00721"
                           yFract="0.00085427"
                           z3="4.19981"
                           zFract="0.18901035"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.23289"
                           xFract="0.50152725"
                           y3="2.11722"
                           yFract="0.25085545"
                           z3="4.20719"
                           zFract="0.18934248"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.10279"
                           xFract="0.24914573"
                           y3="6.31934"
                           yFract="0.74873697"
                           z3="6.34107"
                           zFract="0.28537669"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.01324"
                           xFract="-0.00156872"
                           y3="6.31206"
                           yFract="0.74787441"
                           z3="8.3937"
                           zFract="0.37775428"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.32822"
                           xFract="0.7497891"
                           y3="4.21942"
                           yFract="0.49993128"
                           z3="8.42764"
                           zFract="0.37928173"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.34146"
                           xFract="0.75135782"
                           y3="6.3530"
                           yFract="0.75272512"
                           z3="6.3633"
                           zFract="0.28637714"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.02728"
                           xFract="-0.00323223"
                           y3="4.23776"
                           yFract="0.50210427"
                           z3="6.3430"
                           zFract="0.28546355"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.25522"
                           xFract="0.50417299"
                           y3="4.18355"
                           yFract="0.49568128"
                           z3="6.33393"
                           zFract="0.28505536"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.04793"
                           xFract="-0.00567891"
                           y3="2.12197"
                           yFract="0.25141825"
                           z3="8.37357"
                           zFract="0.37684833"/>
                     <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="-0.01202"
                           xFract="-0.00142417"
                           y3="2.10485"
                           yFract="0.24938981"
                           z3="4.24118"
                           zFract="0.19087219"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.10882"
                           xFract="0.24986019"
                           y3="-0.01306"
                           yFract="-0.00154739"
                           z3="8.37797"
                           zFract="0.37704635"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.11532"
                           xFract="0.25063033"
                           y3="4.2229"
                           yFract="0.5003436"
                           z3="4.18989"
                           zFract="0.18856391"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="-0.00912"
                           xFract="-0.00108057"
                           y3="6.34341"
                           yFract="0.75158886"
                           z3="4.20544"
                           zFract="0.18926373"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.25152"
                           xFract="0.5037346"
                           y3="6.31641"
                           yFract="0.74838981"
                           z3="8.39072"
                           zFract="0.37762016"/>
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                           id="a21"
                           x3="4.24533"
                           xFract="0.50300118"
                           y3="2.12615"
                           yFract="0.25191351"
                           z3="8.62861"
                           zFract="0.38832628"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.31734"
                           xFract="0.7485"
                           y3="0.00158"
                           yFract="0.0001872"
                           z3="8.5647"
                           zFract="0.38545005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.33663"
                           xFract="0.75078555"
                           y3="4.20954"
                           yFract="0.49876066"
                           z3="4.23076"
                           zFract="0.19040324"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.27893"
                           xFract="0.50698223"
                           y3="0.02363"
                           yFract="0.00279976"
                           z3="6.36823"
                           zFract="0.28659901"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a31"
                           x3="2.13185"
                           xFract="0.25258886"
                           y3="0.00878"
                           yFract="0.00104028"
                           z3="4.21647"
                           zFract="0.18976013"/>
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                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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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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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50175355"
                           y3="6.32941"
                           yFract="0.74993009"
                           z3="4.24519"
                           zFract="0.19105266"/>
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                           xFract="0.25614218"
                           y3="2.09358"
                           yFract="0.2480545"
                           z3="6.36841"
                           zFract="0.28660711"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
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                           xFract="0.0000"
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                           xFract="-0.00306161"
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                           yFract="0.25427607"
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
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                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
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                     <bond atomRefs2="a38 a76" order="S"/>
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                     <bond atomRefs2="a40 a51" order="S"/>
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.11872"
                           xFract="0.25103318"
                           y3="4.21246"
                           yFract="0.49910664"
                           z3="8.40381"
                           zFract="0.37820927"/>
                     <atom elementType="Ni"
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                           x3="6.30237"
                           xFract="0.7467263"
                           y3="2.09042"
                           yFract="0.24768009"
                           z3="6.34639"
                           zFract="0.28561611"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="-0.03589"
                           xFract="-0.00425237"
                           y3="-0.00226"
                           yFract="-0.00026777"
                           z3="6.32927"
                           zFract="0.28484563"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.34519"
                           xFract="0.75179976"
                           y3="0.00754"
                           yFract="0.00089336"
                           z3="4.20183"
                           zFract="0.18910126"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.23267"
                           xFract="0.50150118"
                           y3="2.11609"
                           yFract="0.25072156"
                           z3="4.20903"
                           zFract="0.18942529"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.10326"
                           xFract="0.24920142"
                           y3="6.31823"
                           yFract="0.74860545"
                           z3="6.34125"
                           zFract="0.28538479"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.01419"
                           xFract="-0.00168128"
                           y3="6.3119"
                           yFract="0.74785545"
                           z3="8.39379"
                           zFract="0.37775833"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.32776"
                           xFract="0.7497346"
                           y3="4.21917"
                           yFract="0.49990166"
                           z3="8.42837"
                           zFract="0.37931458"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.34153"
                           xFract="0.75136611"
                           y3="6.35343"
                           yFract="0.75277607"
                           z3="6.36294"
                           zFract="0.28636094"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.02692"
                           xFract="-0.00318957"
                           y3="4.23695"
                           yFract="0.50200829"
                           z3="6.34344"
                           zFract="0.28548335"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.25504"
                           xFract="0.50415166"
                           y3="4.18267"
                           yFract="0.49557701"
                           z3="6.33387"
                           zFract="0.28505266"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.04934"
                           xFract="-0.00584597"
                           y3="2.12235"
                           yFract="0.25146327"
                           z3="8.37346"
                           zFract="0.37684338"/>
                     <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="-0.01121"
                           xFract="-0.0013282"
                           y3="2.10454"
                           yFract="0.24935308"
                           z3="4.24121"
                           zFract="0.19087354"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.10812"
                           xFract="0.24977725"
                           y3="-0.0138"
                           yFract="-0.00163507"
                           z3="8.37842"
                           zFract="0.37706661"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1157"
                           xFract="0.25067536"
                           y3="4.22286"
                           yFract="0.50033886"
                           z3="4.19113"
                           zFract="0.18861971"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="-0.00865"
                           xFract="-0.00102488"
                           y3="6.3443"
                           yFract="0.75169431"
                           z3="4.20521"
                           zFract="0.18925338"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.25206"
                           xFract="0.50379858"
                           y3="6.31585"
                           yFract="0.74832346"
                           z3="8.39132"
                           zFract="0.37764716"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.24561"
                           xFract="0.50303436"
                           y3="2.12658"
                           yFract="0.25196445"
                           z3="8.6301"
                           zFract="0.38839334"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.31662"
                           xFract="0.74841469"
                           y3="0.00158"
                           yFract="0.0001872"
                           z3="8.56508"
                           zFract="0.38546715"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.33596"
                           xFract="0.75070616"
                           y3="4.20978"
                           yFract="0.4987891"
                           z3="4.22965"
                           zFract="0.19035329"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.28064"
                           xFract="0.50718483"
                           y3="0.02388"
                           yFract="0.00282938"
                           z3="6.36882"
                           zFract="0.28662556"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.13314"
                           xFract="0.25274171"
                           y3="0.00907"
                           yFract="0.00107464"
                           z3="4.21651"
                           zFract="0.18976193"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.23491"
                           xFract="0.50176659"
                           y3="6.33026"
                           yFract="0.75003081"
                           z3="4.24457"
                           zFract="0.19102475"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.16254"
                           xFract="0.25622512"
                           y3="2.09318"
                           yFract="0.24800711"
                           z3="6.36872"
                           zFract="0.28662106"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="-0.0257"
                           xFract="-0.00304502"
                           y3="2.14728"
                           yFract="0.25441706"
                           z3="6.32688"
                           zFract="0.28473807"/>
                     <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="1.94666"
                           xFract="0.23064692"
                           y3="-0.08667"
                           yFract="-0.01026896"
                           z3="6.35549"
                           zFract="0.28602565"/>
                     <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="0.00582"
                           xFract="0.00068957"
                           y3="0.00023"
                           yFract="0.00002725"
                           z3="4.30975"
                           zFract="0.19395815"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.06044"
                           xFract="-0.00716114"
                           y3="0.00199"
                           yFract="0.00023578"
                           z3="8.40511"
                           zFract="0.37826778"/>
                     <atom elementType="O"
                           id="a48"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
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                     <bond atomRefs2="a20 a80" order="S"/>
                     <bond atomRefs2="a20 a70" order="S"/>
                     <bond atomRefs2="a21 a60" order="S"/>
                     <bond atomRefs2="a21 a57" order="S"/>
                     <bond atomRefs2="a21 a77" order="S"/>
                     <bond atomRefs2="a21 a50" order="S"/>
                     <bond atomRefs2="a22 a48" order="S"/>
                     <bond atomRefs2="a22 a43" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a55" order="S"/>
                     <bond atomRefs2="a23 a45" order="S"/>
                     <bond atomRefs2="a23 a41" order="S"/>
                     <bond atomRefs2="a23 a43" order="S"/>
                     <bond atomRefs2="a24 a57" order="S"/>
                     <bond atomRefs2="a25 a78" order="S"/>
                     <bond atomRefs2="a25 a73" order="S"/>
                     <bond atomRefs2="a25 a75" order="S"/>
                     <bond atomRefs2="a25 a58" order="S"/>
                     <bond atomRefs2="a26 a68" order="S"/>
                     <bond atomRefs2="a26 a63" order="S"/>
                     <bond atomRefs2="a26 a61" order="S"/>
                     <bond atomRefs2="a26 a69" order="S"/>
                     <bond atomRefs2="a26 a71" order="S"/>
                     <bond atomRefs2="a27 a76" order="S"/>
                     <bond atomRefs2="a27 a73" order="S"/>
                     <bond atomRefs2="a27 a74" order="S"/>
                     <bond atomRefs2="a28 a52" order="S"/>
                     <bond atomRefs2="a28 a57" order="S"/>
                     <bond atomRefs2="a28 a56" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a29 a61" order="S"/>
                     <bond atomRefs2="a29 a63" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a29 a41" order="S"/>
                     <bond atomRefs2="a30 a68" order="S"/>
                     <bond atomRefs2="a30 a63" order="S"/>
                     <bond atomRefs2="a30 a65" order="S"/>
                     <bond atomRefs2="a30 a48" order="S"/>
                     <bond atomRefs2="a30 a75" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a43" order="S"/>
                     <bond atomRefs2="a31 a46" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a31 a56" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a33 a55" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a33 a43" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a34 a78" order="S"/>
                     <bond atomRefs2="a34 a68" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a41" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a75" order="S"/>
                     <bond atomRefs2="a40 a48" 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="2.11839"
                           xFract="0.25099408"
                           y3="4.2117"
                           yFract="0.49901659"
                           z3="8.40097"
                           zFract="0.37808146"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.30472"
                           xFract="0.74700474"
                           y3="2.09851"
                           yFract="0.24863863"
                           z3="6.34878"
                           zFract="0.28572367"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="-0.02248"
                           xFract="-0.00266351"
                           y3="-0.00248"
                           yFract="-0.00029384"
                           z3="6.33218"
                           zFract="0.2849766"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.34628"
                           xFract="0.75192891"
                           y3="0.01012"
                           yFract="0.00119905"
                           z3="4.19979"
                           zFract="0.18900945"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2337"
                           xFract="0.50162322"
                           y3="2.11431"
                           yFract="0.25051066"
                           z3="4.20901"
                           zFract="0.18942439"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.10361"
                           xFract="0.24924289"
                           y3="6.31634"
                           yFract="0.74838152"
                           z3="6.3454"
                           zFract="0.28557156"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.01999"
                           xFract="-0.00236848"
                           y3="6.31151"
                           yFract="0.74780924"
                           z3="8.38941"
                           zFract="0.37756121"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.32532"
                           xFract="0.7494455"
                           y3="4.21909"
                           yFract="0.49989218"
                           z3="8.4303"
                           zFract="0.37940144"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3417"
                           xFract="0.75138626"
                           y3="6.34856"
                           yFract="0.75219905"
                           z3="6.3628"
                           zFract="0.28635464"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.02804"
                           xFract="-0.00332227"
                           y3="4.23442"
                           yFract="0.50170853"
                           z3="6.3426"
                           zFract="0.28544554"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.25548"
                           xFract="0.50420379"
                           y3="4.18193"
                           yFract="0.49548934"
                           z3="6.33722"
                           zFract="0.28520342"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.0527"
                           xFract="-0.00624408"
                           y3="2.12341"
                           yFract="0.25158886"
                           z3="8.37422"
                           zFract="0.37687759"/>
                     <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="-0.00837"
                           xFract="-0.00099171"
                           y3="2.10339"
                           yFract="0.24921682"
                           z3="4.23635"
                           zFract="0.19065482"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.10598"
                           xFract="0.2495237"
                           y3="-0.01635"
                           yFract="-0.0019372"
                           z3="8.38264"
                           zFract="0.37725653"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.11876"
                           xFract="0.25103791"
                           y3="4.22296"
                           yFract="0.50035071"
                           z3="4.1911"
                           zFract="0.18861836"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="-0.00532"
                           xFract="-0.00063033"
                           y3="6.34704"
                           yFract="0.75201896"
                           z3="4.20144"
                           zFract="0.18908371"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.25388"
                           xFract="0.50401422"
                           y3="6.31539"
                           yFract="0.74826896"
                           z3="8.39774"
                           zFract="0.37793609"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.24508"
                           xFract="0.50297156"
                           y3="2.12561"
                           yFract="0.25184953"
                           z3="8.63257"
                           zFract="0.3885045"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.30974"
                           xFract="0.74759953"
                           y3="0.00188"
                           yFract="0.00022275"
                           z3="8.56563"
                           zFract="0.3854919"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.33285"
                           xFract="0.75033768"
                           y3="4.21124"
                           yFract="0.49896209"
                           z3="4.22118"
                           zFract="0.1899721"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.28184"
                           xFract="0.50732701"
                           y3="0.02052"
                           yFract="0.00243128"
                           z3="6.37758"
                           zFract="0.2870198"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.13635"
                           xFract="0.25312204"
                           y3="0.00945"
                           yFract="0.00111967"
                           z3="4.22025"
                           zFract="0.18993024"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.23581"
                           xFract="0.50187322"
                           y3="6.3331"
                           yFract="0.7503673"
                           z3="4.24042"
                           zFract="0.19083798"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.16001"
                           xFract="0.25592536"
                           y3="2.08664"
                           yFract="0.24723223"
                           z3="6.37192"
                           zFract="0.28676508"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="-0.02808"
                           xFract="-0.00332701"
                           y3="2.14914"
                           yFract="0.25463744"
                           z3="6.32495"
                           zFract="0.28465122"/>
                     <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="1.94139"
                           xFract="0.23002251"
                           y3="-0.08369"
                           yFract="-0.00991588"
                           z3="6.35814"
                           zFract="0.28614491"/>
                     <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="0.01231"
                           xFract="0.00145853"
                           y3="0.00381"
                           yFract="0.00045142"
                           z3="4.30775"
                           zFract="0.19386814"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.06836"
                           xFract="-0.00809953"
                           y3="0.00159"
                           yFract="0.00018839"
                           z3="8.40103"
                           zFract="0.37808416"/>
                     <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="2.09448"
                           xFract="0.24816114"
                           y3="2.15237"
                           yFract="0.25502014"
                           z3="4.27619"
                           zFract="0.19244779"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.08185"
                           xFract="0.24666469"
                           y3="2.10607"
                           yFract="0.24953436"
                           z3="8.47514"
                           zFract="0.38141944"/>
                     <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="4.25976"
                           xFract="0.5047109"
                           y3="2.09736"
                           yFract="0.24850237"
                           z3="6.21841"
                           zFract="0.27985644"/>
                     <atom elementType="O"
                           id="a53"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a54"
                           x3="6.48057"
                           xFract="0.76784005"
                           y3="0.00904"
                           yFract="0.00107109"
                           z3="6.16805"
                           zFract="0.27759001"/>
                     <atom elementType="O"
                           id="a55"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.23955"
                           xFract="0.50231635"
                           y3="0.01094"
                           yFract="0.00129621"
                           z3="4.27311"
                           zFract="0.19230918"/>
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                           x3="4.25205"
                           xFract="0.50379739"
                           y3="-0.00723"
                           yFract="-0.00085664"
                           z3="8.48002"
                           zFract="0.38163906"/>
                     <atom elementType="O"
                           id="a58"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a59"
                           x3="6.34101"
                           xFract="0.7513045"
                           y3="1.9673"
                           yFract="0.23309242"
                           z3="4.19636"
                           zFract="0.18885509"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.31436"
                           xFract="0.74814692"
                           y3="2.23325"
                           yFract="0.26460308"
                           z3="8.42448"
                           zFract="0.37913951"/>
                     <atom elementType="O"
                           id="a61"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a62"
                           x3="-0.00967"
                           xFract="-0.00114573"
                           y3="6.31517"
                           yFract="0.74824289"
                           z3="6.34312"
                           zFract="0.28546895"/>
                     <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="2.12978"
                           xFract="0.2523436"
                           y3="4.28744"
                           yFract="0.50799052"
                           z3="6.34783"
                           zFract="0.28568092"/>
                     <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="0.01178"
                           xFract="0.00139573"
                           y3="4.22897"
                           yFract="0.5010628"
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                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
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               <molecule id="calculation.position.14">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="4.2094"
                           yFract="0.49874408"
                           z3="8.39978"
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                           xFract="0.74737204"
                           y3="2.10318"
                           yFract="0.24919194"
                           z3="6.34992"
                           zFract="0.28577498"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="-0.02929"
                           xFract="-0.00347038"
                           y3="-0.0019"
                           yFract="-0.00022512"
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                           xFract="0.75217773"
                           y3="0.01301"
                           yFract="0.00154147"
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                           zFract="0.1889631"/>
                     <atom elementType="Ni"
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                           y3="2.11429"
                           yFract="0.25050829"
                           z3="4.20961"
                           zFract="0.1894514"/>
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                           xFract="0.24941588"
                           y3="6.31716"
                           yFract="0.74847867"
                           z3="6.34662"
                           zFract="0.28562646"/>
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                           y3="6.31067"
                           yFract="0.74770972"
                           z3="8.38789"
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                           xFract="0.74943957"
                           y3="4.21875"
                           yFract="0.4998519"
                           z3="8.43271"
                           zFract="0.3795099"/>
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                           xFract="0.75141232"
                           y3="6.34615"
                           yFract="0.75191351"
                           z3="6.36015"
                           zFract="0.28623537"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           y3="4.23457"
                           yFract="0.5017263"
                           z3="6.33936"
                           zFract="0.28529973"/>
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                           x3="4.25586"
                           xFract="0.50424882"
                           y3="4.18268"
                           yFract="0.4955782"
                           z3="6.33984"
                           zFract="0.28532133"/>
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                           xFract="-0.00620024"
                           y3="2.12336"
                           yFract="0.25158294"
                           z3="8.37554"
                           zFract="0.37693699"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a16"
                           x3="-0.00783"
                           xFract="-0.00092773"
                           y3="2.10346"
                           yFract="0.24922512"
                           z3="4.23339"
                           zFract="0.1905216"/>
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                           x3="2.10435"
                           xFract="0.24933057"
                           y3="-0.01749"
                           yFract="-0.00207227"
                           z3="8.38739"
                           zFract="0.3774703"/>
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                           xFract="0.25138152"
                           y3="4.22336"
                           yFract="0.5003981"
                           z3="4.1887"
                           zFract="0.18851035"/>
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                           xFract="-0.00049052"
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                           yFract="0.75212204"
                           z3="4.19983"
                           zFract="0.18901125"/>
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                           x3="4.2540"
                           xFract="0.50402844"
                           y3="6.31508"
                           yFract="0.74823223"
                           z3="8.40152"
                           zFract="0.37810621"/>
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                           x3="4.24475"
                           xFract="0.50293246"
                           y3="2.12505"
                           yFract="0.25178318"
                           z3="8.63228"
                           zFract="0.38849145"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.30661"
                           xFract="0.74722867"
                           y3="0.00311"
                           yFract="0.00036848"
                           z3="8.56358"
                           zFract="0.38539964"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75023104"
                           y3="4.21241"
                           yFract="0.49910071"
                           z3="4.21763"
                           zFract="0.18981233"/>
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                           x3="4.28118"
                           xFract="0.50724882"
                           y3="0.01817"
                           yFract="0.00215284"
                           z3="6.38195"
                           zFract="0.28721647"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25322156"
                           y3="0.00917"
                           yFract="0.00108649"
                           z3="4.22179"
                           zFract="0.18999955"/>
                     <atom elementType="Zn"
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                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="80">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="80">0.008 -0.003 0.001 0.003 0.002 0.000 -0.003 0.005 0.013 0.002 0.001 0.001 0.001 0.003 0.001 0.002 0.002 0.001 0.001 0.003 -0.005 0.001 0.003 0.002 0.001 0.004 0.004 -0.003 0.006 -0.000 0.004 -0.001 0.004 0.000 -0.000 0.001 0.002 0.005 0.007 0.001 -0.001 0.009 -0.004 0.005 -0.001 0.007 0.006 0.000 0.006 0.006 0.008 0.012 0.000 0.004 0.000 0.012 0.003 -0.000 0.011 0.009 -0.003 0.012 -0.001 0.009 -0.003 -0.001 0.011 -0.003 0.003 0.010 0.003 0.003 0.001 0.002 0.004 0.010 0.010 -0.000 -0.002 0.003</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="80">0.013 -0.005 -0.002 -0.003 -0.001 -0.001 -0.008 0.011 0.011 0.008 0.001 0.002 0.002 0.004 0.000 0.003 0.002 0.002 0.002 0.004 -0.000 0.001 0.002 0.002 -0.001 0.005 0.003 -0.001 0.005 0.000 0.006 -0.003 0.004 0.001 -0.002 0.001 0.001 0.006 0.008 0.003 -0.079 0.116 -0.074 0.049 -0.045 0.054 0.069 -0.005 0.065 0.091 0.079 0.184 -0.024 0.045 0.003 0.150 0.088 -0.005 0.096 0.130 -0.122 0.176 -0.072 0.139 -0.106 -0.028 0.109 -0.099 -0.015 0.146 0.013 0.068 -0.061 0.087 0.065 0.107 0.097 -0.014 -0.046 -0.011</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="80">1.429 1.441 1.241 0.967 0.881 1.508 1.192 1.501 0.750 -1.277 0.000 0.000 0.001 0.001 0.000 0.001 0.000 0.001 0.001 0.001 0.460 -0.045 -0.440 -0.140 -0.105 -0.536 -0.058 0.372 -0.501 -0.031 0.010 -0.011 0.001 -0.000 -0.010 -0.000 -0.001 0.007 0.010 0.002 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="80">1.450 1.433 1.239 0.968 0.882 1.507 1.181 1.517 0.774 -1.267 0.002 0.003 0.004 0.008 0.001 0.005 0.004 0.004 0.004 0.008 0.455 -0.043 -0.435 -0.136 -0.105 -0.528 -0.051 0.369 -0.491 -0.031 0.020 -0.015 0.008 0.001 -0.012 0.002 0.002 0.018 0.025 0.007 -0.081 0.126 -0.077 0.055 -0.047 0.061 0.075 -0.005 0.071 0.098 0.087 0.196 -0.024 0.049 0.003 0.162 0.091 -0.005 0.107 0.139 -0.125 0.187 -0.073 0.148 -0.108 -0.029 0.120 -0.101 -0.013 0.156 0.016 0.070 -0.060 0.089 0.069 0.117 0.108 -0.014 -0.048 -0.008</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.236</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">1.507</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">8.623</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">10.366</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-423.86058680</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-423.84942086</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-423.85500383</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.4695</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.3082333E-02</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Ni"
                        id="a1"
                        x3="2.11671"
                        xFract="0.25079502"
                        y3="4.2094"
                        yFract="0.49874408"
                        z3="8.39978"
                        zFract="0.3780279"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="6.30782"
                        xFract="0.74737204"
                        y3="2.10318"
                        yFract="0.24919194"
                        z3="6.34992"
                        zFract="0.28577498"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="-0.02929"
                        xFract="-0.00347038"
                        y3="-0.0019"
                        yFract="-0.00022512"
                        z3="6.32711"
                        zFract="0.28474842"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="6.34838"
                        xFract="0.75217773"
                        y3="0.01301"
                        yFract="0.00154147"
                        z3="4.19876"
                        zFract="0.1889631"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="4.23689"
                        xFract="0.50200118"
                        y3="2.11429"
                        yFract="0.25050829"
                        z3="4.20961"
                        zFract="0.1894514"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="2.10507"
                        xFract="0.24941588"
                        y3="6.31716"
                        yFract="0.74847867"
                        z3="6.34662"
                        zFract="0.28562646"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="-0.02385"
                        xFract="-0.00282583"
                        y3="6.31067"
                        yFract="0.74770972"
                        z3="8.38789"
                        zFract="0.3774928"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="6.32527"
                        xFract="0.74943957"
                        y3="4.21875"
                        yFract="0.4998519"
                        z3="8.43271"
                        zFract="0.3795099"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="6.34192"
                        xFract="0.75141232"
                        y3="6.34615"
                        yFract="0.75191351"
                        z3="6.36015"
                        zFract="0.28623537"/>
                  <atom elementType="Mg"
                        id="a11"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a12"
                        x3="-0.03037"
                        xFract="-0.00359834"
                        y3="4.23457"
                        yFract="0.5017263"
                        z3="6.33936"
                        zFract="0.28529973"/>
                  <atom elementType="Mg"
                        id="a13"
                        x3="4.25586"
                        xFract="0.50424882"
                        y3="4.18268"
                        yFract="0.4955782"
                        z3="6.33984"
                        zFract="0.28532133"/>
                  <atom elementType="Mg"
                        id="a14"
                        x3="-0.05233"
                        xFract="-0.00620024"
                        y3="2.12336"
                        yFract="0.25158294"
                        z3="8.37554"
                        zFract="0.37693699"/>
                  <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="-0.00783"
                        xFract="-0.00092773"
                        y3="2.10346"
                        yFract="0.24922512"
                        z3="4.23339"
                        zFract="0.1905216"/>
                  <atom elementType="Mg"
                        id="a17"
                        x3="2.10435"
                        xFract="0.24933057"
                        y3="-0.01749"
                        yFract="-0.00207227"
                        z3="8.38739"
                        zFract="0.3774703"/>
                  <atom elementType="Mg"
                        id="a18"
                        x3="2.12166"
                        xFract="0.25138152"
                        y3="4.22336"
                        yFract="0.5003981"
                        z3="4.1887"
                        zFract="0.18851035"/>
                  <atom elementType="Mg"
                        id="a19"
                        x3="-0.00414"
                        xFract="-0.00049052"
                        y3="6.34791"
                        yFract="0.75212204"
                        z3="4.19983"
                        zFract="0.18901125"/>
                  <atom elementType="Mg"
                        id="a20"
                        x3="4.2540"
                        xFract="0.50402844"
                        y3="6.31508"
                        yFract="0.74823223"
                        z3="8.40152"
                        zFract="0.37810621"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="4.24475"
                        xFract="0.50293246"
                        y3="2.12505"
                        yFract="0.25178318"
                        z3="8.63228"
                        zFract="0.38849145"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="6.30661"
                        xFract="0.74722867"
                        y3="0.00311"
                        yFract="0.00036848"
                        z3="8.56358"
                        zFract="0.38539964"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.33195"
                        xFract="0.75023104"
                        y3="4.21241"
                        yFract="0.49910071"
                        z3="4.21763"
                        zFract="0.18981233"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="4.28118"
                        xFract="0.50724882"
                        y3="0.01817"
                        yFract="0.00215284"
                        z3="6.38195"
                        zFract="0.28721647"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Zn"
                        id="a31"
                        x3="2.13719"
                        xFract="0.25322156"
                        y3="0.00917"
                        yFract="0.00108649"
                        z3="4.22179"
                        zFract="0.18999955"/>
                  <atom elementType="Zn"
                        id="a32"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Zn"
                        id="a33"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Zn"
                        id="a34"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Zn"
                        id="a35"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Zn"
                        id="a36"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Zn"
                        id="a37"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Zn"
                        id="a38"
                        x3="4.23717"
                        xFract="0.50203436"
                        y3="6.33313"
                        yFract="0.75037085"
                        z3="4.24031"
                        zFract="0.19083303"/>
                  <atom elementType="Zn"
                        id="a39"
                        x3="2.15899"
                        xFract="0.2558045"
                        y3="2.0838"
                        yFract="0.24689573"
                        z3="6.37409"
                        zFract="0.28686274"/>
                  <atom elementType="Zn"
                        id="a40"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="O"
                        id="a41"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="O"
                        id="a42"
                        x3="-0.02752"
                        xFract="-0.00326066"
                        y3="2.14833"
                        yFract="0.25454147"
                        z3="6.32338"
                        zFract="0.28458056"/>
                  <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="1.94538"
                        xFract="0.23049526"
                        y3="-0.08323"
                        yFract="-0.00986137"
                        z3="6.35915"
                        zFract="0.28619037"/>
                  <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="0.01747"
                        xFract="0.00206991"
                        y3="0.00571"
                        yFract="0.00067654"
                        z3="4.30954"
                        zFract="0.19394869"/>
                  <atom elementType="O"
                        id="a47"
                        x3="-0.07317"
                        xFract="-0.00866943"
                        y3="0.00127"
                        yFract="0.00015047"
                        z3="8.40194"
                        zFract="0.37812511"/>
                  <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="2.09608"
                        xFract="0.24835071"
                        y3="2.15548"
                        yFract="0.25538863"
                        z3="4.27733"
                        zFract="0.1924991"/>
                  <atom elementType="O"
                        id="a50"
                        x3="2.07716"
                        xFract="0.246109"
                        y3="2.10469"
                        yFract="0.24937085"
                        z3="8.47976"
                        zFract="0.38162736"/>
                  <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="4.26133"
                        xFract="0.50489692"
                        y3="2.09472"
                        yFract="0.24818957"
                        z3="6.22224"
                        zFract="0.2800288"/>
                  <atom elementType="O"
                        id="a53"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="O"
                        id="a54"
                        x3="6.48534"
                        xFract="0.76840521"
                        y3="0.00959"
                        yFract="0.00113626"
                        z3="6.16672"
                        zFract="0.27753015"/>
                  <atom elementType="O"
                        id="a55"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="O"
                        id="a56"
                        x3="4.23677"
                        xFract="0.50198697"
                        y3="0.01116"
                        yFract="0.00132227"
                        z3="4.27579"
                        zFract="0.19242979"/>
                  <atom elementType="O"
                        id="a57"
                        x3="4.25241"
                        xFract="0.50384005"
                        y3="-0.00923"
                        yFract="-0.0010936"
                        z3="8.48279"
                        zFract="0.38176373"/>
                  <atom elementType="O"
                        id="a58"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="O"
                        id="a59"
                        x3="6.34176"
                        xFract="0.75139336"
                        y3="1.96036"
                        yFract="0.23227014"
                        z3="4.19813"
                        zFract="0.18893474"/>
                  <atom elementType="O"
                        id="a60"
                        x3="6.31516"
                        xFract="0.74824171"
                        y3="2.24529"
                        yFract="0.26602962"
                        z3="8.42455"
                        zFract="0.37914266"/>
                  <atom elementType="O"
                        id="a61"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="O"
                        id="a62"
                        x3="-0.0098"
                        xFract="-0.00116114"
                        y3="6.31503"
                        yFract="0.7482263"
                        z3="6.34124"
                        zFract="0.28538434"/>
                  <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="2.13175"
                        xFract="0.25257701"
                        y3="4.28556"
                        yFract="0.50776777"
                        z3="6.34701"
                        zFract="0.28564401"/>
                  <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="0.0076"
                        xFract="0.00090047"
                        y3="4.22837"
                        yFract="0.50099171"
                        z3="4.24995"
                        zFract="0.19126688"/>
                  <atom elementType="O"
                        id="a67"
                        x3="-0.05618"
                        xFract="-0.0066564"
                        y3="4.22367"
                        yFract="0.50043483"
                        z3="8.43271"
                        zFract="0.3795099"/>
                  <atom elementType="O"
                        id="a68"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="O"
                        id="a69"
                        x3="2.08336"
                        xFract="0.2468436"
                        y3="6.29585"
                        yFract="0.74595379"
                        z3="4.28273"
                        zFract="0.19274212"/>
                  <atom elementType="O"
                        id="a70"
                        x3="2.11692"
                        xFract="0.25081991"
                        y3="6.30543"
                        yFract="0.74708886"
                        z3="8.43292"
                        zFract="0.37951935"/>
                  <atom elementType="O"
                        id="a71"
                        x3="4.2200"
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         </module>
      </module>
   </module>
</module>
