<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.3.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">27Jun22 (build Feb 11 2023 09:31:23) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2023-12-20T10:52:57.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
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                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
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                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a2"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
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                        zFract="0.37981999"/>
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                        zFract="0.18991"/>
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                        id="a6"
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                        xFract="0.5000"
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                        zFract="0.0000"/>
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                        xFract="0.7500"
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                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
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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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                        xFract="0.5000"
                        y3="2.1100"
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                        y3="2.1100"
                        yFract="0.2500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a19"
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                        xFract="0.7500"
                        y3="6.3300"
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                        z3="2.109789"
                        zFract="0.09495"/>
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                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="6.32958876"
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                        zFract="0.18991"/>
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                        id="a22"
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                        y3="0.0000"
                        yFract="0.0000"
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                        id="a23"
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                        id="a24"
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                        y3="4.2200"
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                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="4.2198002"
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                        id="a26"
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                        y3="6.3300"
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                        id="a27"
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                        y3="2.1100"
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                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a28"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a29"
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                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="6.32958876"
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                        xFract="0.2500"
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                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                  <bond atomRefs2="a36 a63" order="S"/>
                  <bond atomRefs2="a36 a41" order="S"/>
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                  <bond atomRefs2="a40 a60" order="S"/>
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                  <bond atomRefs2="a40 a80" 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>
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            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
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               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
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               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.5000</scalar>
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               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
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               <parameter dictRef="v:nelect">
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               <parameter dictRef="v:ldipol">
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               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
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                  <scalar dataType="xsd:string">F</scalar>
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               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
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               <parameter dictRef="v:lhfone">
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                         dictRef="v:pseudopotential"
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.2">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
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                     <bond atomRefs2="a25 a66" order="S"/>
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                     <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 a73" order="S"/>
                     <bond atomRefs2="a31 a58" order="S"/>
                     <bond atomRefs2="a31 a53" order="S"/>
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                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a32 a45" order="S"/>
                     <bond atomRefs2="a32 a55" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a58" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a55" order="S"/>
                     <bond atomRefs2="a33 a48" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a80" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.33095"
                           xFract="0.75011256"
                           y3="0.00123"
                           yFract="0.00014573"
                           z3="8.43894"
                           zFract="0.37979028"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2185"
                           xFract="0.49982227"
                           y3="6.32718"
                           yFract="0.74966588"
                           z3="8.4337"
                           zFract="0.37955446"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.10942"
                           xFract="0.24993128"
                           y3="0.00149"
                           yFract="0.00017654"
                           z3="8.42229"
                           zFract="0.37904095"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.11355"
                           xFract="0.25042062"
                           y3="4.2162"
                           yFract="0.49954976"
                           z3="4.22065"
                           zFract="0.18994824"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.32561"
                           xFract="0.74947986"
                           y3="4.21782"
                           yFract="0.49974171"
                           z3="4.22099"
                           zFract="0.18996355"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.22351"
                           xFract="0.50041588"
                           y3="2.12101"
                           yFract="0.2513045"
                           z3="4.22742"
                           zFract="0.19025293"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.31591"
                           xFract="0.74833057"
                           y3="6.33226"
                           yFract="0.75026777"
                           z3="6.32721"
                           zFract="0.28475293"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.21256"
                           xFract="0.49911848"
                           y3="2.11173"
                           yFract="0.25020498"
                           z3="8.42248"
                           zFract="0.3790495"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.00094"
                           xFract="0.00011137"
                           y3="6.33152"
                           yFract="0.75018009"
                           z3="8.43614"
                           zFract="0.37966427"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.09933"
                           xFract="0.24873578"
                           y3="0.00123"
                           yFract="0.00014573"
                           z3="4.20893"
                           zFract="0.18942079"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.09926"
                           xFract="0.24872749"
                           y3="2.12242"
                           yFract="0.25147156"
                           z3="6.34182"
                           zFract="0.28541044"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.33304"
                           xFract="0.75036019"
                           y3="0.00314"
                           yFract="0.00037204"
                           z3="4.22171"
                           zFract="0.18999595"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.11283"
                           xFract="0.25033531"
                           y3="4.22009"
                           yFract="0.50001066"
                           z3="8.47321"
                           zFract="0.38133258"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.21292"
                           xFract="0.49916114"
                           y3="4.22361"
                           yFract="0.50042773"
                           z3="6.33772"
                           zFract="0.28522592"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.00497"
                           xFract="0.00058886"
                           y3="2.10578"
                           yFract="0.2495"
                           z3="4.2219"
                           zFract="0.1900045"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.21902"
                           xFract="0.49988389"
                           y3="6.32784"
                           yFract="0.74974408"
                           z3="4.21962"
                           zFract="0.18990189"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3366"
                           xFract="0.75078199"
                           y3="2.10599"
                           yFract="0.24952488"
                           z3="6.34469"
                           zFract="0.2855396"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.00335"
                           xFract="0.00039692"
                           y3="2.10735"
                           yFract="0.24968602"
                           z3="8.47072"
                           zFract="0.38122052"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.11712"
                           xFract="0.2508436"
                           y3="6.32377"
                           yFract="0.74926185"
                           z3="6.3529"
                           zFract="0.28590909"/>
                     <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="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="-0.00589"
                           xFract="-0.00069787"
                           y3="0.01365"
                           yFract="0.0016173"
                           z3="6.33873"
                           zFract="0.28527138"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.00234"
                           xFract="0.00027725"
                           y3="6.3339"
                           yFract="0.75046209"
                           z3="4.2249"
                           zFract="0.19013951"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.22574"
                           xFract="0.50068009"
                           y3="-0.0029"
                           yFract="-0.0003436"
                           z3="6.33609"
                           zFract="0.28515257"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.00618"
                           xFract="0.00073223"
                           y3="4.20575"
                           yFract="0.49831161"
                           z3="6.33843"
                           zFract="0.28525788"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.32857"
                           xFract="0.74983057"
                           y3="4.22169"
                           yFract="0.50020024"
                           z3="8.45101"
                           zFract="0.38033348"/>
                     <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="0.01843"
                           xFract="0.00218365"
                           y3="2.11406"
                           yFract="0.25048104"
                           z3="6.30421"
                           zFract="0.28371782"/>
                     <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="2.11245"
                           xFract="0.25029028"
                           y3="0.00704"
                           yFract="0.00083412"
                           z3="6.33092"
                           zFract="0.28491989"/>
                     <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="0.0078"
                           xFract="0.00092417"
                           y3="-0.00824"
                           yFract="-0.0009763"
                           z3="4.21746"
                           zFract="0.18980468"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.0074"
                           xFract="0.00087678"
                           y3="-0.00478"
                           yFract="-0.00056635"
                           z3="8.4580"
                           zFract="0.38064806"/>
                     <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="2.12465"
                           xFract="0.25173578"
                           y3="2.10869"
                           yFract="0.24984479"
                           z3="4.22447"
                           zFract="0.19012016"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.12069"
                           xFract="0.25126659"
                           y3="2.09447"
                           yFract="0.24815995"
                           z3="8.44069"
                           zFract="0.37986904"/>
                     <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="4.19504"
                           xFract="0.49704265"
                           y3="2.10998"
                           yFract="0.24999763"
                           z3="6.32496"
                           zFract="0.28465167"/>
                     <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="6.32571"
                           xFract="0.74949171"
                           y3="-0.00957"
                           yFract="-0.00113389"
                           z3="6.33832"
                           zFract="0.28525293"/>
                     <atom elementType="O"
                           id="a55"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                     <bond atomRefs2="a27 a74" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a50" order="S"/>
                     <bond atomRefs2="a28 a67" order="S"/>
                     <bond atomRefs2="a29 a69" order="S"/>
                     <bond atomRefs2="a29 a64" order="S"/>
                     <bond atomRefs2="a29 a70" order="S"/>
                     <bond atomRefs2="a29 a62" order="S"/>
                     <bond atomRefs2="a29 a72" 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 a51" order="S"/>
                     <bond atomRefs2="a31 a58" order="S"/>
                     <bond atomRefs2="a31 a53" order="S"/>
                     <bond atomRefs2="a31 a59" order="S"/>
                     <bond atomRefs2="a31 a73" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a32 a45" order="S"/>
                     <bond atomRefs2="a32 a55" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a58" order="S"/>
                     <bond atomRefs2="a33 a55" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a48" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a80" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.5">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.33236"
                           xFract="0.75027962"
                           y3="0.00306"
                           yFract="0.00036256"
                           z3="8.43796"
                           zFract="0.37974617"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.21628"
                           xFract="0.49955924"
                           y3="6.32301"
                           yFract="0.7491718"
                           z3="8.42495"
                           zFract="0.37916067"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.10857"
                           xFract="0.24983057"
                           y3="0.00371"
                           yFract="0.00043957"
                           z3="8.39661"
                           zFract="0.37788524"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.11881"
                           xFract="0.25104384"
                           y3="4.21057"
                           yFract="0.4988827"
                           z3="4.22191"
                           zFract="0.19000495"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.31909"
                           xFract="0.74870735"
                           y3="4.2146"
                           yFract="0.49936019"
                           z3="4.22276"
                           zFract="0.1900432"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.22871"
                           xFract="0.50103199"
                           y3="2.13735"
                           yFract="0.25324052"
                           z3="4.23872"
                           zFract="0.19076148"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.2950"
                           xFract="0.74585308"
                           y3="6.33561"
                           yFract="0.75066469"
                           z3="6.32368"
                           zFract="0.28459406"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.20152"
                           xFract="0.49781043"
                           y3="2.1143"
                           yFract="0.25050948"
                           z3="8.39709"
                           zFract="0.37790684"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.00235"
                           xFract="0.00027844"
                           y3="6.33379"
                           yFract="0.75044905"
                           z3="8.4310"
                           zFract="0.37943294"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.08351"
                           xFract="0.24686137"
                           y3="0.00305"
                           yFract="0.00036137"
                           z3="4.19281"
                           zFract="0.18869532"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.08333"
                           xFract="0.24684005"
                           y3="2.14084"
                           yFract="0.25365403"
                           z3="6.35996"
                           zFract="0.28622682"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.33754"
                           xFract="0.75089336"
                           y3="0.0078"
                           yFract="0.00092417"
                           z3="4.22455"
                           zFract="0.19012376"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.11702"
                           xFract="0.25083175"
                           y3="4.22024"
                           yFract="0.50002844"
                           z3="8.52305"
                           zFract="0.38357561"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.20242"
                           xFract="0.49791706"
                           y3="4.22896"
                           yFract="0.50106161"
                           z3="6.34979"
                           zFract="0.28576913"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.01233"
                           xFract="0.0014609"
                           y3="2.09952"
                           yFract="0.24875829"
                           z3="4.22502"
                           zFract="0.19014491"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.21757"
                           xFract="0.49971209"
                           y3="6.32464"
                           yFract="0.74936493"
                           z3="4.21934"
                           zFract="0.18988929"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.34638"
                           xFract="0.75194076"
                           y3="2.10005"
                           yFract="0.24882109"
                           z3="6.3671"
                           zFract="0.28654815"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.00833"
                           xFract="0.00098697"
                           y3="2.10342"
                           yFract="0.24922038"
                           z3="8.51688"
                           zFract="0.38329793"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.12769"
                           xFract="0.25209597"
                           y3="6.31453"
                           yFract="0.74816706"
                           z3="6.38749"
                           zFract="0.2874658"/>
                     <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="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="-0.01463"
                           xFract="-0.00173341"
                           y3="0.03389"
                           yFract="0.0040154"
                           z3="6.35229"
                           zFract="0.28588164"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.00582"
                           xFract="0.00068957"
                           y3="6.3397"
                           yFract="0.75114929"
                           z3="4.23247"
                           zFract="0.1904802"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.23425"
                           xFract="0.50168839"
                           y3="-0.00721"
                           yFract="-0.00085427"
                           z3="6.34573"
                           zFract="0.28558641"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.01535"
                           xFract="0.00181872"
                           y3="4.1846"
                           yFract="0.49580569"
                           z3="6.35155"
                           zFract="0.28584833"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.32645"
                           xFract="0.74957938"
                           y3="4.2242"
                           yFract="0.50049763"
                           z3="8.46793"
                           zFract="0.38109496"/>
                     <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="0.04577"
                           xFract="0.00542299"
                           y3="2.12008"
                           yFract="0.25119431"
                           z3="6.26657"
                           zFract="0.28202385"/>
                     <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="2.11608"
                           xFract="0.25072038"
                           y3="0.01748"
                           yFract="0.00207109"
                           z3="6.3329"
                           zFract="0.285009"/>
                     <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="0.01938"
                           xFract="0.00229621"
                           y3="-0.02047"
                           yFract="-0.00242536"
                           z3="4.21398"
                           zFract="0.18964806"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.01838"
                           xFract="0.00217773"
                           y3="-0.01187"
                           yFract="-0.0014064"
                           z3="8.4853"
                           zFract="0.38187669"/>
                     <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="2.14639"
                           xFract="0.25431161"
                           y3="2.10675"
                           yFract="0.24961493"
                           z3="4.23141"
                           zFract="0.19043249"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.13656"
                           xFract="0.25314692"
                           y3="2.07144"
                           yFract="0.24543128"
                           z3="8.4423"
                           zFract="0.37994149"/>
                     <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="4.15801"
                           xFract="0.49265521"
                           y3="2.10995"
                           yFract="0.24999408"
                           z3="6.31811"
                           zFract="0.28434338"/>
                     <atom elementType="O"
                           id="a53"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.31935"
                           xFract="0.74873815"
                           y3="-0.02376"
                           yFract="-0.00281517"
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                           zFract="0.28583618"/>
                     <atom elementType="O"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.49566706"
                           y3="0.04124"
                           yFract="0.00488626"
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                           zFract="0.18782673"/>
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                           xFract="0.49753436"
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                           yFract="-0.00052607"
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                           zFract="0.38185419"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.74668365"
                           y3="2.19927"
                           yFract="0.26057701"
                           z3="4.23938"
                           zFract="0.19079118"/>
                     <atom elementType="O"
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                           x3="6.32258"
                           xFract="0.74912085"
                           y3="2.06665"
                           yFract="0.24486374"
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                           zFract="0.379964"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="-0.01504"
                           xFract="-0.00178199"
                           y3="6.32492"
                           yFract="0.7493981"
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                           zFract="0.28621287"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a64"
                           x3="2.11064"
                           xFract="0.25007583"
                           y3="4.21692"
                           yFract="0.49963507"
                           z3="6.1913"
                           zFract="0.27863636"/>
                     <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="-0.02461"
                           xFract="-0.00291588"
                           y3="4.23171"
                           yFract="0.50138744"
                           z3="4.20217"
                           zFract="0.18911656"/>
                     <atom elementType="O"
                           id="a67"
                           x3="0.00205"
                           xFract="0.00024289"
                           y3="4.2369"
                           yFract="0.50200237"
                           z3="8.48747"
                           zFract="0.38197435"/>
                     <atom elementType="O"
                           id="a68"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="2.10618"
                           xFract="0.24954739"
                           y3="6.32415"
                           yFract="0.74930687"
                           z3="4.21298"
                           zFract="0.18960306"/>
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                           x3="2.11649"
                           xFract="0.25076896"
                           y3="6.36327"
                           yFract="0.75394194"
                           z3="8.41826"
                           zFract="0.37885959"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
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                     <bond atomRefs2="a30 a48" order="S"/>
                     <bond atomRefs2="a30 a75" order="S"/>
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                     <bond atomRefs2="a32 a48" order="S"/>
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                     <bond atomRefs2="a32 a45" order="S"/>
                     <bond atomRefs2="a32 a55" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
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                     <bond atomRefs2="a33 a55" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a48" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
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                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
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                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
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                     <bond atomRefs2="a40 a74" order="S"/>
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                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.6">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.32952"
                           xFract="0.74994313"
                           y3="0.00161"
                           yFract="0.00019076"
                           z3="8.44842"
                           zFract="0.38021692"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.21769"
                           xFract="0.4997263"
                           y3="6.33071"
                           yFract="0.75008412"
                           z3="8.43332"
                           zFract="0.37953735"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.11316"
                           xFract="0.25037441"
                           y3="-0.00118"
                           yFract="-0.00013981"
                           z3="8.38681"
                           zFract="0.37744419"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.11708"
                           xFract="0.25083886"
                           y3="4.20473"
                           yFract="0.49819076"
                           z3="4.19639"
                           zFract="0.18885644"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.32223"
                           xFract="0.74907938"
                           y3="4.21821"
                           yFract="0.49978791"
                           z3="4.20948"
                           zFract="0.18944554"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.23204"
                           xFract="0.50142654"
                           y3="2.13373"
                           yFract="0.25281161"
                           z3="4.24317"
                           zFract="0.19096175"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.30445"
                           xFract="0.74697275"
                           y3="6.32713"
                           yFract="0.74965995"
                           z3="6.31958"
                           zFract="0.28440954"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.20058"
                           xFract="0.49769905"
                           y3="2.10879"
                           yFract="0.24985664"
                           z3="8.3874"
                           zFract="0.37747075"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.00913"
                           xFract="0.00108175"
                           y3="6.33799"
                           yFract="0.75094668"
                           z3="8.42188"
                           zFract="0.3790225"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.09207"
                           xFract="0.24787559"
                           y3="0.00129"
                           yFract="0.00015284"
                           z3="4.20481"
                           zFract="0.18923537"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.08239"
                           xFract="0.24672867"
                           y3="2.14172"
                           yFract="0.25375829"
                           z3="6.36009"
                           zFract="0.28623267"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.33003"
                           xFract="0.75000355"
                           y3="0.01478"
                           yFract="0.00175118"
                           z3="4.22842"
                           zFract="0.19029793"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.11709"
                           xFract="0.25084005"
                           y3="4.22349"
                           yFract="0.50041351"
                           z3="8.54863"
                           zFract="0.38472682"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.19677"
                           xFract="0.49724763"
                           y3="4.22941"
                           yFract="0.50111493"
                           z3="6.35316"
                           zFract="0.28592079"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.01391"
                           xFract="0.0016481"
                           y3="2.10092"
                           yFract="0.24892417"
                           z3="4.20743"
                           zFract="0.18935329"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.21261"
                           xFract="0.49912441"
                           y3="6.32979"
                           yFract="0.74997512"
                           z3="4.22387"
                           zFract="0.19009316"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.34373"
                           xFract="0.75162678"
                           y3="2.10195"
                           yFract="0.24904621"
                           z3="6.37403"
                           zFract="0.28686004"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.01491"
                           xFract="0.00176659"
                           y3="2.09976"
                           yFract="0.24878673"
                           z3="8.55395"
                           zFract="0.38496625"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1253"
                           xFract="0.2518128"
                           y3="6.31591"
                           yFract="0.74833057"
                           z3="6.38974"
                           zFract="0.28756706"/>
                     <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="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="-0.01196"
                           xFract="-0.00141706"
                           y3="0.03212"
                           yFract="0.00380569"
                           z3="6.36768"
                           zFract="0.28657426"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.00908"
                           xFract="0.00107583"
                           y3="6.33012"
                           yFract="0.75001422"
                           z3="4.25457"
                           zFract="0.1914748"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
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                     <bond atomRefs2="a33 a75" order="S"/>
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                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
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                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
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                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a80" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a60" 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>
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                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.32322"
                           xFract="0.74919668"
                           y3="-0.00295"
                           yFract="-0.00034953"
                           z3="8.46469"
                           zFract="0.38094914"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.22121"
                           xFract="0.50014336"
                           y3="6.34285"
                           yFract="0.75152251"
                           z3="8.46111"
                           zFract="0.38078803"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.12116"
                           xFract="0.25132227"
                           y3="-0.01114"
                           yFract="-0.00131991"
                           z3="8.39943"
                           zFract="0.37801215"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.11805"
                           xFract="0.25095379"
                           y3="4.20555"
                           yFract="0.49828791"
                           z3="4.15584"
                           zFract="0.1870315"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.31977"
                           xFract="0.74878791"
                           y3="4.22716"
                           yFract="0.50084834"
                           z3="4.19776"
                           zFract="0.18891809"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.23954"
                           xFract="0.50231517"
                           y3="2.13724"
                           yFract="0.25322749"
                           z3="4.24692"
                           zFract="0.19113051"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.31085"
                           xFract="0.74773104"
                           y3="6.31446"
                           yFract="0.74815877"
                           z3="6.31444"
                           zFract="0.28417822"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.20121"
                           xFract="0.4977737"
                           y3="2.10112"
                           yFract="0.24894787"
                           z3="8.39556"
                           zFract="0.37783798"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0193"
                           xFract="0.00228673"
                           y3="6.34666"
                           yFract="0.75197393"
                           z3="8.42908"
                           zFract="0.37934653"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.09728"
                           xFract="0.24849289"
                           y3="-0.00308"
                           yFract="-0.00036493"
                           z3="4.22071"
                           zFract="0.18995095"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.07145"
                           xFract="0.24543246"
                           y3="2.14731"
                           yFract="0.25442062"
                           z3="6.35671"
                           zFract="0.28608056"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.32356"
                           xFract="0.74923697"
                           y3="0.0252"
                           yFract="0.00298578"
                           z3="4.23735"
                           zFract="0.19069982"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.12108"
                           xFract="0.2513128"
                           y3="4.22698"
                           yFract="0.50082701"
                           z3="8.59423"
                           zFract="0.38677903"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.18699"
                           xFract="0.49608886"
                           y3="4.23961"
                           yFract="0.50232346"
                           z3="6.36203"
                           zFract="0.28631998"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.01036"
                           xFract="0.00122749"
                           y3="2.0965"
                           yFract="0.24840047"
                           z3="4.18702"
                           zFract="0.18843474"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.20781"
                           xFract="0.49855569"
                           y3="6.33507"
                           yFract="0.75060071"
                           z3="4.23697"
                           zFract="0.19068272"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.34915"
                           xFract="0.75226896"
                           y3="2.10336"
                           yFract="0.24921327"
                           z3="6.38124"
                           zFract="0.28718452"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.02747"
                           xFract="0.00325474"
                           y3="2.09321"
                           yFract="0.24801066"
                           z3="8.61736"
                           zFract="0.38781998"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1314"
                           xFract="0.25253555"
                           y3="6.30573"
                           yFract="0.74712441"
                           z3="6.39035"
                           zFract="0.28759451"/>
                     <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="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="-0.01548"
                           xFract="-0.00183412"
                           y3="0.04311"
                           yFract="0.00510782"
                           z3="6.39367"
                           zFract="0.28774392"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.01154"
                           xFract="0.0013673"
                           y3="6.32001"
                           yFract="0.74881635"
                           z3="4.28168"
                           zFract="0.19269487"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.21745"
                           xFract="0.49969787"
                           y3="-0.00211"
                           yFract="-0.00025"
                           z3="6.33426"
                           zFract="0.28507021"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.00703"
                           xFract="0.00083294"
                           y3="4.1867"
                           yFract="0.4960545"
                           z3="6.37828"
                           zFract="0.28705131"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.32287"
                           xFract="0.74915521"
                           y3="4.23901"
                           yFract="0.50225237"
                           z3="8.46963"
                           zFract="0.38117147"/>
                     <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="0.03012"
                           xFract="0.00356872"
                           y3="2.12152"
                           yFract="0.25136493"
                           z3="6.2425"
                           zFract="0.28094059"/>
                     <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="2.11406"
                           xFract="0.25048104"
                           y3="0.05802"
                           yFract="0.00687441"
                           z3="6.29975"
                           zFract="0.2835171"/>
                     <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="0.02057"
                           xFract="0.0024372"
                           y3="-0.03682"
                           yFract="-0.00436256"
                           z3="4.22058"
                           zFract="0.18994509"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.03533"
                           xFract="0.00418602"
                           y3="0.00397"
                           yFract="0.00047038"
                           z3="8.53007"
                           zFract="0.38389154"/>
                     <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="2.14542"
                           xFract="0.25419668"
                           y3="2.16252"
                           yFract="0.25622275"
                           z3="4.20139"
                           zFract="0.18908146"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.10859"
                           xFract="0.24983294"
                           y3="2.05177"
                           yFract="0.24310071"
                           z3="8.45394"
                           zFract="0.38046535"/>
                     <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="4.16536"
                           xFract="0.49352607"
                           y3="2.13236"
                           yFract="0.25264929"
                           z3="6.34097"
                           zFract="0.28537219"/>
                     <atom elementType="O"
                           id="a53"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                     <bond atomRefs2="a28 a67" order="S"/>
                     <bond atomRefs2="a29 a70" order="S"/>
                     <bond atomRefs2="a29 a64" order="S"/>
                     <bond atomRefs2="a29 a62" order="S"/>
                     <bond atomRefs2="a29 a72" 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 a58" order="S"/>
                     <bond atomRefs2="a31 a53" order="S"/>
                     <bond atomRefs2="a31 a51" order="S"/>
                     <bond atomRefs2="a31 a59" order="S"/>
                     <bond atomRefs2="a31 a73" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a32 a45" order="S"/>
                     <bond atomRefs2="a32 a55" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a55" order="S"/>
                     <bond atomRefs2="a33 a58" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a48" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a80" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.10">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.31847"
                           xFract="0.74863389"
                           y3="-0.00669"
                           yFract="-0.00079265"
                           z3="8.47896"
                           zFract="0.38159136"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.22292"
                           xFract="0.50034597"
                           y3="6.34572"
                           yFract="0.75186256"
                           z3="8.5080"
                           zFract="0.38289829"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.12077"
                           xFract="0.25127607"
                           y3="-0.01918"
                           yFract="-0.00227251"
                           z3="8.44404"
                           zFract="0.3800198"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.11836"
                           xFract="0.25099052"
                           y3="4.21294"
                           yFract="0.49916351"
                           z3="4.1330"
                           zFract="0.1860036"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3127"
                           xFract="0.74795024"
                           y3="4.23546"
                           yFract="0.50183175"
                           z3="4.21024"
                           zFract="0.18947975"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.25046"
                           xFract="0.503609"
                           y3="2.15805"
                           yFract="0.25569313"
                           z3="4.24904"
                           zFract="0.19122592"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.30805"
                           xFract="0.74739929"
                           y3="6.3088"
                           yFract="0.74748815"
                           z3="6.31814"
                           zFract="0.28434473"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.20164"
                           xFract="0.49782464"
                           y3="2.1018"
                           yFract="0.24902844"
                           z3="8.43501"
                           zFract="0.37961341"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.02768"
                           xFract="0.00327962"
                           y3="6.35476"
                           yFract="0.75293365"
                           z3="8.4699"
                           zFract="0.38118362"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.08729"
                           xFract="0.24730924"
                           y3="-0.01054"
                           yFract="-0.00124882"
                           z3="4.22042"
                           zFract="0.18993789"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.05714"
                           xFract="0.24373697"
                           y3="2.15205"
                           yFract="0.25498223"
                           z3="6.35092"
                           zFract="0.28581998"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.3296"
                           xFract="0.74995261"
                           y3="0.02977"
                           yFract="0.00352725"
                           z3="4.23906"
                           zFract="0.19077678"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.13242"
                           xFract="0.2526564"
                           y3="4.22991"
                           yFract="0.50117417"
                           z3="8.64559"
                           zFract="0.38909046"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.1721"
                           xFract="0.49432464"
                           y3="4.25068"
                           yFract="0.50363507"
                           z3="6.3845"
                           zFract="0.28733123"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.00592"
                           xFract="-0.00070142"
                           y3="2.08198"
                           yFract="0.24668009"
                           z3="4.18092"
                           zFract="0.18816022"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.21037"
                           xFract="0.498859"
                           y3="6.33683"
                           yFract="0.75080924"
                           z3="4.24903"
                           zFract="0.19122547"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.35852"
                           xFract="0.75337915"
                           y3="2.10086"
                           yFract="0.24891706"
                           z3="6.38413"
                           zFract="0.28731458"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.03588"
                           xFract="0.00425118"
                           y3="2.08997"
                           yFract="0.24762678"
                           z3="8.68143"
                           zFract="0.39070342"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.14167"
                           xFract="0.25375237"
                           y3="6.28834"
                           yFract="0.74506398"
                           z3="6.40732"
                           zFract="0.28835824"/>
                     <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="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="-0.02558"
                           xFract="-0.00303081"
                           y3="0.06327"
                           yFract="0.00749645"
                           z3="6.42297"
                           zFract="0.28906256"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.00571"
                           xFract="0.00067654"
                           y3="6.31785"
                           yFract="0.74856043"
                           z3="4.29236"
                           zFract="0.19317552"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.21308"
                           xFract="0.49918009"
                           y3="-0.00466"
                           yFract="-0.00055213"
                           z3="6.34739"
                           zFract="0.28566112"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.00182"
                           xFract="0.00021564"
                           y3="4.17145"
                           yFract="0.49424763"
                           z3="6.40152"
                           zFract="0.28809721"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.30796"
                           xFract="0.74738863"
                           y3="4.24737"
                           yFract="0.50324289"
                           z3="8.47077"
                           zFract="0.38122277"/>
                     <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="-0.01233"
                           xFract="-0.0014609"
                           y3="2.1258"
                           yFract="0.25187204"
                           z3="6.23555"
                           zFract="0.28062781"/>
                     <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="2.10983"
                           xFract="0.24997986"
                           y3="0.07531"
                           yFract="0.00892299"
                           z3="6.27155"
                           zFract="0.28224797"/>
                     <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="0.02541"
                           xFract="0.00301066"
                           y3="-0.0602"
                           yFract="-0.0071327"
                           z3="4.23346"
                           zFract="0.19052475"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.0392"
                           xFract="0.00464455"
                           y3="0.0170"
                           yFract="0.00201422"
                           z3="8.54996"
                           zFract="0.38478668"/>
                     <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="2.14858"
                           xFract="0.25457109"
                           y3="2.22642"
                           yFract="0.26379384"
                           z3="4.16947"
                           zFract="0.18764491"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.08862"
                           xFract="0.24746682"
                           y3="2.04619"
                           yFract="0.24243957"
                           z3="8.45561"
                           zFract="0.3805405"/>
                     <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="4.19656"
                           xFract="0.49722275"
                           y3="2.15642"
                           yFract="0.2555"
                           z3="6.35154"
                           zFract="0.28584788"/>
                     <atom elementType="O"
                           id="a53"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74582464"
                           y3="-0.08172"
                           yFract="-0.00968246"
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                           zFract="0.28274977"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.49412559"
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                           yFract="0.00483768"
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                           zFract="0.18933843"/>
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                           xFract="0.49570735"
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                           yFract="0.0004846"
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                           xFract="0.7500"
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                           yFract="0.2500"
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                           xFract="0.7477263"
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                           yFract="0.27126066"
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                           xFract="0.75375948"
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                           yFract="0.23911374"
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                           zFract="0.3809856"/>
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                           x3="0.0000"
                           xFract="0.0000"
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                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="-0.00035427"
                           y3="6.32396"
                           yFract="0.74928436"
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                           zFract="0.28824437"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a64"
                           x3="2.11414"
                           xFract="0.25049052"
                           y3="4.19387"
                           yFract="0.49690403"
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                           zFract="0.27163951"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
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                           x3="-0.04456"
                           xFract="-0.00527962"
                           y3="4.24691"
                           yFract="0.50318839"
                           z3="4.20076"
                           zFract="0.18905311"/>
                     <atom elementType="O"
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                           x3="0.0230"
                           xFract="0.00272512"
                           y3="4.20746"
                           yFract="0.49851422"
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                           zFract="0.3850333"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
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                           xFract="0.25152725"
                           y3="6.20787"
                           yFract="0.73552962"
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                           zFract="0.18576103"/>
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                           xFract="0.25083768"
                           y3="6.44035"
                           yFract="0.76307464"
                           z3="8.5664"
                           zFract="0.38552655"/>
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                           x3="4.2200"
                           xFract="0.5000"
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                           yFract="0.7500"
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                           id="a72"
                           x3="4.2012"
                           xFract="0.49777251"
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                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
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                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
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                     <bond atomRefs2="a40 a60" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="6.31871"
                           xFract="0.74866232"
                           y3="-0.00609"
                           yFract="-0.00072156"
                           z3="8.48325"
                           zFract="0.38178443"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.22188"
                           xFract="0.50022275"
                           y3="6.3429"
                           yFract="0.75152844"
                           z3="8.52218"
                           zFract="0.38353645"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.11666"
                           xFract="0.2507891"
                           y3="-0.01963"
                           yFract="-0.00232583"
                           z3="8.45345"
                           zFract="0.38044329"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.11566"
                           xFract="0.25067062"
                           y3="4.21133"
                           yFract="0.49897275"
                           z3="4.13257"
                           zFract="0.18598425"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.31343"
                           xFract="0.74803673"
                           y3="4.23585"
                           yFract="0.50187796"
                           z3="4.2182"
                           zFract="0.18983798"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.25411"
                           xFract="0.50404147"
                           y3="2.16609"
                           yFract="0.25664573"
                           z3="4.25135"
                           zFract="0.19132988"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.30911"
                           xFract="0.74752488"
                           y3="6.30924"
                           yFract="0.74754028"
                           z3="6.32216"
                           zFract="0.28452565"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.20025"
                           xFract="0.49765995"
                           y3="2.10478"
                           yFract="0.24938152"
                           z3="8.44552"
                           zFract="0.38008641"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.03023"
                           xFract="0.00358175"
                           y3="6.35594"
                           yFract="0.75307346"
                           z3="8.48312"
                           zFract="0.38177858"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.08324"
                           xFract="0.24682938"
                           y3="-0.01331"
                           yFract="-0.00157701"
                           z3="4.21574"
                           zFract="0.18972727"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.05727"
                           xFract="0.24375237"
                           y3="2.15047"
                           yFract="0.25479502"
                           z3="6.35039"
                           zFract="0.28579613"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.33317"
                           xFract="0.75037559"
                           y3="0.02936"
                           yFract="0.00347867"
                           z3="4.23475"
                           zFract="0.19058281"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.13674"
                           xFract="0.25316825"
                           y3="4.23182"
                           yFract="0.50140047"
                           z3="8.6622"
                           zFract="0.38983798"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.16543"
                           xFract="0.49353436"
                           y3="4.24839"
                           yFract="0.50336374"
                           z3="6.39546"
                           zFract="0.28782448"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.01267"
                           xFract="-0.00150118"
                           y3="2.0773"
                           yFract="0.24612559"
                           z3="4.17967"
                           zFract="0.18810396"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.21222"
                           xFract="0.4990782"
                           y3="6.33795"
                           yFract="0.75094194"
                           z3="4.2487"
                           zFract="0.19121062"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.35683"
                           xFract="0.75317891"
                           y3="2.09946"
                           yFract="0.24875118"
                           z3="6.38591"
                           zFract="0.28739469"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.03561"
                           xFract="0.00421919"
                           y3="2.09075"
                           yFract="0.24771919"
                           z3="8.70058"
                           zFract="0.39156526"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.14019"
                           xFract="0.25357701"
                           y3="6.28779"
                           yFract="0.74499882"
                           z3="6.42197"
                           zFract="0.28901755"/>
                     <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="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="-0.02651"
                           xFract="-0.003141"
                           y3="0.06461"
                           yFract="0.00765521"
                           z3="6.43334"
                           zFract="0.28952925"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.00211"
                           xFract="0.00025"
                           y3="6.31697"
                           yFract="0.74845616"
                           z3="4.29462"
                           zFract="0.19327723"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           x3="4.20754"
                           xFract="0.4985237"
                           y3="-0.00163"
                           yFract="-0.00019313"
                           z3="6.35627"
                           zFract="0.28606076"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.00061"
                           xFract="-0.00007227"
                           y3="4.17213"
                           yFract="0.4943282"
                           z3="6.40909"
                           zFract="0.28843789"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
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                     <bond atomRefs2="a17 a49" order="S"/>
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                     <bond atomRefs2="a23 a67" order="S"/>
                     <bond atomRefs2="a23 a77" order="S"/>
                     <bond atomRefs2="a24 a74" order="S"/>
                     <bond atomRefs2="a24 a72" order="S"/>
                     <bond atomRefs2="a24 a52" order="S"/>
                     <bond atomRefs2="a24 a64" order="S"/>
                     <bond atomRefs2="a25 a41" order="S"/>
                     <bond atomRefs2="a25 a49" order="S"/>
                     <bond atomRefs2="a25 a46" order="S"/>
                     <bond atomRefs2="a25 a42" order="S"/>
                     <bond atomRefs2="a25 a66" order="S"/>
                     <bond atomRefs2="a26 a79" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a71" order="S"/>
                     <bond atomRefs2="a26 a69" order="S"/>
                     <bond atomRefs2="a27 a59" order="S"/>
                     <bond atomRefs2="a27 a60" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a50" order="S"/>
                     <bond atomRefs2="a28 a67" order="S"/>
                     <bond atomRefs2="a29 a70" order="S"/>
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                     <bond atomRefs2="a29 a62" order="S"/>
                     <bond atomRefs2="a29 a72" 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 a59" order="S"/>
                     <bond atomRefs2="a31 a51" order="S"/>
                     <bond atomRefs2="a31 a58" order="S"/>
                     <bond atomRefs2="a31 a53" order="S"/>
                     <bond atomRefs2="a31 a73" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a32 a45" order="S"/>
                     <bond atomRefs2="a32 a55" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a58" order="S"/>
                     <bond atomRefs2="a33 a55" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a48" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a80" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.13">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.32297"
                           xFract="0.74916706"
                           y3="-0.00047"
                           yFract="-0.00005569"
                           z3="8.49132"
                           zFract="0.38214761"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.21751"
                           xFract="0.49970498"
                           y3="6.33074"
                           yFract="0.75008768"
                           z3="8.52928"
                           zFract="0.38385599"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.10741"
                           xFract="0.24969313"
                           y3="-0.00059"
                           yFract="-0.00006991"
                           z3="8.44674"
                           zFract="0.38014131"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.11223"
                           xFract="0.25026422"
                           y3="4.21546"
                           yFract="0.49946209"
                           z3="4.11155"
                           zFract="0.18503825"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.31541"
                           xFract="0.74827133"
                           y3="4.24413"
                           yFract="0.502859"
                           z3="4.22398"
                           zFract="0.19009811"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.25384"
                           xFract="0.50400948"
                           y3="2.17338"
                           yFract="0.25750948"
                           z3="4.25207"
                           zFract="0.19136229"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.30822"
                           xFract="0.74741943"
                           y3="6.32032"
                           yFract="0.74885308"
                           z3="6.34115"
                           zFract="0.28538029"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19555"
                           xFract="0.49710308"
                           y3="2.11707"
                           yFract="0.25083768"
                           z3="8.45241"
                           zFract="0.38039649"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.03135"
                           xFract="0.00371445"
                           y3="6.34784"
                           yFract="0.75211374"
                           z3="8.49927"
                           zFract="0.3825054"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.0862"
                           xFract="0.24718009"
                           y3="-0.01938"
                           yFract="-0.00229621"
                           z3="4.20812"
                           zFract="0.18938434"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.05783"
                           xFract="0.24381872"
                           y3="2.15329"
                           yFract="0.25512915"
                           z3="6.35836"
                           zFract="0.28615482"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.33508"
                           xFract="0.7506019"
                           y3="0.02165"
                           yFract="0.00256517"
                           z3="4.21714"
                           zFract="0.18979028"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.13885"
                           xFract="0.25341825"
                           y3="4.23382"
                           yFract="0.50163744"
                           z3="8.68634"
                           zFract="0.39092439"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.15058"
                           xFract="0.49177488"
                           y3="4.23927"
                           yFract="0.50228318"
                           z3="6.41362"
                           zFract="0.28864176"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.02026"
                           xFract="-0.00240047"
                           y3="2.07662"
                           yFract="0.24604502"
                           z3="4.18434"
                           zFract="0.18831413"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.20867"
                           xFract="0.49865758"
                           y3="6.33618"
                           yFract="0.75073223"
                           z3="4.24003"
                           zFract="0.19082043"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.34374"
                           xFract="0.75162796"
                           y3="2.09571"
                           yFract="0.24830687"
                           z3="6.39329"
                           zFract="0.28772682"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.02825"
                           xFract="0.00334716"
                           y3="2.10018"
                           yFract="0.24883649"
                           z3="8.70465"
                           zFract="0.39174842"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.11747"
                           xFract="0.25088507"
                           y3="6.30193"
                           yFract="0.74667417"
                           z3="6.4623"
                           zFract="0.29083258"/>
                     <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="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="-0.0239"
                           xFract="-0.00283175"
                           y3="0.05062"
                           yFract="0.00599763"
                           z3="6.4416"
                           zFract="0.28990099"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.00309"
                           xFract="0.00036611"
                           y3="6.31016"
                           yFract="0.74764929"
                           z3="4.29702"
                           zFract="0.19338524"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.19885"
                           xFract="0.49749408"
                           y3="0.00788"
                           yFract="0.00093365"
                           z3="6.37035"
                           zFract="0.28669442"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.00029"
                           xFract="0.00003436"
                           y3="4.18253"
                           yFract="0.49556043"
                           z3="6.41578"
                           zFract="0.28873897"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.29343"
                           xFract="0.74566706"
                           y3="4.2481"
                           yFract="0.50332938"
                           z3="8.47979"
                           zFract="0.38162871"/>
                     <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="-0.01778"
                           xFract="-0.00210664"
                           y3="2.12146"
                           yFract="0.25135782"
                           z3="6.2297"
                           zFract="0.28036454"/>
                     <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="2.10665"
                           xFract="0.24960308"
                           y3="0.08112"
                           yFract="0.00961137"
                           z3="6.2864"
                           zFract="0.28291629"/>
                     <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="0.0401"
                           xFract="0.00475118"
                           y3="-0.0706"
                           yFract="-0.00836493"
                           z3="4.24254"
                           zFract="0.19093339"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.04023"
                           xFract="0.00476659"
                           y3="0.01619"
                           yFract="0.00191825"
                           z3="8.56014"
                           zFract="0.38524482"/>
                     <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="2.14618"
                           xFract="0.25428673"
                           y3="2.25272"
                           yFract="0.26690995"
                           z3="4.18272"
                           zFract="0.18824122"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.09849"
                           xFract="0.24863626"
                           y3="2.03921"
                           yFract="0.24161256"
                           z3="8.45688"
                           zFract="0.38059766"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="4.20705"
                           xFract="0.49846564"
                           y3="2.2009"
                           yFract="0.26077014"
                           z3="6.37234"
                           zFract="0.28678398"/>
                     <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="6.2954"
                           xFract="0.74590047"
                           y3="-0.09798"
                           yFract="-0.011609"
                           z3="6.26858"
                           zFract="0.28211431"/>
                     <atom elementType="O"
                           id="a55"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="4.14974"
                           xFract="0.49167536"
                           y3="0.0509"
                           yFract="0.00603081"
                           z3="4.20187"
                           zFract="0.18910306"/>
                     <atom elementType="O"
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                           x3="4.18986"
                           xFract="0.49642891"
                           y3="0.0203"
                           yFract="0.00240521"
                           z3="8.49179"
                           zFract="0.38216877"/>
                     <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="6.30087"
                           xFract="0.74654858"
                           y3="2.27879"
                           yFract="0.26999882"
                           z3="4.24402"
                           zFract="0.1910"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.37668"
                           xFract="0.75553081"
                           y3="1.99626"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a80" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.15">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3249"
                           xFract="0.74939573"
                           y3="0.00156"
                           yFract="0.00018483"
                           z3="8.49629"
                           zFract="0.38237129"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.21514"
                           xFract="0.49942417"
                           y3="6.32599"
                           yFract="0.74952488"
                           z3="8.5331"
                           zFract="0.3840279"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.10951"
                           xFract="0.24994194"
                           y3="0.00577"
                           yFract="0.00068365"
                           z3="8.44309"
                           zFract="0.37997705"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.11591"
                           xFract="0.25070024"
                           y3="4.21304"
                           yFract="0.49917536"
                           z3="4.15102"
                           zFract="0.18681458"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.30847"
                           xFract="0.74744905"
                           y3="4.23448"
                           yFract="0.50171564"
                           z3="4.2291"
                           zFract="0.19032853"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.24597"
                           xFract="0.50307701"
                           y3="2.17269"
                           yFract="0.25742773"
                           z3="4.2528"
                           zFract="0.19139514"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.29935"
                           xFract="0.74636848"
                           y3="6.32616"
                           yFract="0.74954502"
                           z3="6.35793"
                           zFract="0.28613546"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19564"
                           xFract="0.49711374"
                           y3="2.12459"
                           yFract="0.25172867"
                           z3="8.46006"
                           zFract="0.38074077"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0319"
                           xFract="0.00377962"
                           y3="6.34073"
                           yFract="0.75127133"
                           z3="8.5160"
                           zFract="0.38325833"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.08998"
                           xFract="0.24762796"
                           y3="-0.01886"
                           yFract="-0.0022346"
                           z3="4.21489"
                           zFract="0.18968902"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.05347"
                           xFract="0.24330213"
                           y3="2.16098"
                           yFract="0.25604028"
                           z3="6.36297"
                           zFract="0.28636229"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.33254"
                           xFract="0.75030095"
                           y3="0.01442"
                           yFract="0.00170853"
                           z3="4.21648"
                           zFract="0.18976058"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.13993"
                           xFract="0.25354621"
                           y3="4.23397"
                           yFract="0.50165521"
                           z3="8.70096"
                           zFract="0.39158236"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.14459"
                           xFract="0.49106517"
                           y3="4.2440"
                           yFract="0.5028436"
                           z3="6.42164"
                           zFract="0.2890027"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.01859"
                           xFract="-0.00220261"
                           y3="2.07894"
                           yFract="0.24631991"
                           z3="4.19203"
                           zFract="0.18866022"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.20499"
                           xFract="0.49822156"
                           y3="6.33331"
                           yFract="0.75039218"
                           z3="4.2448"
                           zFract="0.1910351"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.34442"
                           xFract="0.75170853"
                           y3="2.09731"
                           yFract="0.24849645"
                           z3="6.39864"
                           zFract="0.2879676"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.02712"
                           xFract="0.00321327"
                           y3="2.10623"
                           yFract="0.24955332"
                           z3="8.68986"
                           zFract="0.39108281"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.11341"
                           xFract="0.25040403"
                           y3="6.30507"
                           yFract="0.74704621"
                           z3="6.48492"
                           zFract="0.29185059"/>
                     <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="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="-0.02631"
                           xFract="-0.0031173"
                           y3="0.04749"
                           yFract="0.00562678"
                           z3="6.43772"
                           zFract="0.28972637"/>
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                           id="a35"
                           x3="0.00988"
                           xFract="0.00117062"
                           y3="6.31132"
                           yFract="0.74778673"
                           z3="4.30012"
                           zFract="0.19352475"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a37"
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                           xFract="0.49802725"
                           y3="0.00832"
                           yFract="0.00098578"
                           z3="6.37017"
                           zFract="0.28668632"/>
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                           xFract="0.00051659"
                           y3="4.17831"
                           yFract="0.49506043"
                           z3="6.41643"
                           zFract="0.28876823"/>
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                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.28877"
                           xFract="0.74511493"
                           y3="4.24857"
                           yFract="0.50338507"
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                           zFract="0.38202205"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00165758"
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                           yFract="0.25117417"
                           z3="6.23129"
                           zFract="0.28043609"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.2504846"
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                           xFract="0.0000"
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                           yFract="0.0000"
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                           zFract="0.19112556"/>
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                     <bond atomRefs2="a33 a55" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
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                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
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                     <bond atomRefs2="a39 a71" order="S"/>
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                     <bond atomRefs2="a40 a74" order="S"/>
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                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.16">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.32618"
                           xFract="0.74954739"
                           y3="0.00289"
                           yFract="0.00034242"
                           z3="8.50076"
                           zFract="0.38257246"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.21424"
                           xFract="0.49931754"
                           y3="6.32668"
                           yFract="0.74960664"
                           z3="8.54313"
                           zFract="0.3844793"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.11383"
                           xFract="0.25045379"
                           y3="0.00386"
                           yFract="0.00045735"
                           z3="8.4446"
                           zFract="0.380045"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.11892"
                           xFract="0.25105687"
                           y3="4.21531"
                           yFract="0.49944431"
                           z3="4.1455"
                           zFract="0.18656616"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.30896"
                           xFract="0.74750711"
                           y3="4.23896"
                           yFract="0.50224645"
                           z3="4.23459"
                           zFract="0.19057561"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.24052"
                           xFract="0.50243128"
                           y3="2.16891"
                           yFract="0.25697986"
                           z3="4.25623"
                           zFract="0.1915495"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.29406"
                           xFract="0.74574171"
                           y3="6.32472"
                           yFract="0.74937441"
                           z3="6.36523"
                           zFract="0.286464"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19728"
                           xFract="0.49730806"
                           y3="2.12694"
                           yFract="0.25200711"
                           z3="8.46607"
                           zFract="0.38101125"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.03186"
                           xFract="0.00377488"
                           y3="6.33959"
                           yFract="0.75113626"
                           z3="8.52608"
                           zFract="0.38371197"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.09028"
                           xFract="0.24766351"
                           y3="-0.01678"
                           yFract="-0.00198815"
                           z3="4.22749"
                           zFract="0.19025608"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.05457"
                           xFract="0.24343246"
                           y3="2.15824"
                           yFract="0.25571564"
                           z3="6.36846"
                           zFract="0.28660936"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.32997"
                           xFract="0.74999645"
                           y3="0.00888"
                           yFract="0.00105213"
                           z3="4.22405"
                           zFract="0.19010126"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.14327"
                           xFract="0.25394194"
                           y3="4.23434"
                           yFract="0.50169905"
                           z3="8.71325"
                           zFract="0.39213546"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.1490"
                           xFract="0.49158768"
                           y3="4.24546"
                           yFract="0.50301659"
                           z3="6.42784"
                           zFract="0.28928173"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.0145"
                           xFract="-0.00171801"
                           y3="2.08067"
                           yFract="0.24652488"
                           z3="4.19214"
                           zFract="0.18866517"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.20488"
                           xFract="0.49820853"
                           y3="6.3324"
                           yFract="0.75028436"
                           z3="4.25283"
                           zFract="0.19139649"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.34655"
                           xFract="0.7519609"
                           y3="2.10377"
                           yFract="0.24926185"
                           z3="6.40275"
                           zFract="0.28815257"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.02843"
                           xFract="0.00336848"
                           y3="2.10591"
                           yFract="0.2495154"
                           z3="8.67529"
                           zFract="0.39042709"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.11422"
                           xFract="0.2505"
                           y3="6.30429"
                           yFract="0.74695379"
                           z3="6.49466"
                           zFract="0.29228893"/>
                     <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="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="-0.0288"
                           xFract="-0.00341232"
                           y3="0.04647"
                           yFract="0.00550592"
                           z3="6.43212"
                           zFract="0.28947435"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.01378"
                           xFract="0.0016327"
                           y3="6.31246"
                           yFract="0.7479218"
                           z3="4.30527"
                           zFract="0.19375653"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.21045"
                           xFract="0.49886848"
                           y3="0.00904"
                           yFract="0.00107109"
                           z3="6.3651"
                           zFract="0.28645815"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.00078"
                           xFract="-0.00009242"
                           y3="4.17745"
                           yFract="0.49495853"
                           z3="6.4175"
                           zFract="0.28881638"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.28611"
                           xFract="0.74479976"
                           y3="4.25014"
                           yFract="0.50357109"
                           z3="8.49644"
                           zFract="0.38237804"/>
                     <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="-0.0130"
                           xFract="-0.00154028"
                           y3="2.11975"
                           yFract="0.25115521"
                           z3="6.2396"
                           zFract="0.28081008"/>
                     <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="2.11973"
                           xFract="0.25115284"
                           y3="0.07855"
                           yFract="0.00930687"
                           z3="6.31228"
                           zFract="0.28408101"/>
                     <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="0.05143"
                           xFract="0.0060936"
                           y3="-0.07691"
                           yFract="-0.00911256"
                           z3="4.25094"
                           zFract="0.19131143"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.03813"
                           xFract="0.00451777"
                           y3="0.01606"
                           yFract="0.00190284"
                           z3="8.56244"
                           zFract="0.38534833"/>
                     <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="2.13886"
                           xFract="0.25341943"
                           y3="2.23167"
                           yFract="0.26441588"
                           z3="4.19783"
                           zFract="0.18892124"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.09163"
                           xFract="0.24782346"
                           y3="2.04959"
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                     <bond atomRefs2="a28 a50" order="S"/>
                     <bond atomRefs2="a28 a67" order="S"/>
                     <bond atomRefs2="a29 a72" order="S"/>
                     <bond atomRefs2="a29 a62" order="S"/>
                     <bond atomRefs2="a29 a70" order="S"/>
                     <bond atomRefs2="a29 a64" 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 a59" order="S"/>
                     <bond atomRefs2="a31 a51" order="S"/>
                     <bond atomRefs2="a31 a58" order="S"/>
                     <bond atomRefs2="a31 a53" order="S"/>
                     <bond atomRefs2="a31 a73" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a32 a45" order="S"/>
                     <bond atomRefs2="a32 a55" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a58" order="S"/>
                     <bond atomRefs2="a33 a55" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a48" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a80" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.18">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.32709"
                           xFract="0.74965521"
                           y3="0.00522"
                           yFract="0.00061848"
                           z3="8.50494"
                           zFract="0.38276058"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.21341"
                           xFract="0.49921919"
                           y3="6.32875"
                           yFract="0.7498519"
                           z3="8.55692"
                           zFract="0.38509991"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.11569"
                           xFract="0.25067417"
                           y3="0.00299"
                           yFract="0.00035427"
                           z3="8.45054"
                           zFract="0.38031233"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.11928"
                           xFract="0.25109953"
                           y3="4.21845"
                           yFract="0.49981635"
                           z3="4.1559"
                           zFract="0.1870342"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.30686"
                           xFract="0.74725829"
                           y3="4.23508"
                           yFract="0.50178673"
                           z3="4.23797"
                           zFract="0.19072772"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.24149"
                           xFract="0.50254621"
                           y3="2.16832"
                           yFract="0.25690995"
                           z3="4.26136"
                           zFract="0.19178038"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.29192"
                           xFract="0.74548815"
                           y3="6.32421"
                           yFract="0.74931398"
                           z3="6.37062"
                           zFract="0.28670657"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19688"
                           xFract="0.49726066"
                           y3="2.12745"
                           yFract="0.25206754"
                           z3="8.47077"
                           zFract="0.38122277"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.03017"
                           xFract="0.00357464"
                           y3="6.34256"
                           yFract="0.75148815"
                           z3="8.53058"
                           zFract="0.38391449"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.09019"
                           xFract="0.24765284"
                           y3="-0.01613"
                           yFract="-0.00191114"
                           z3="4.23766"
                           zFract="0.19071377"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.05758"
                           xFract="0.2437891"
                           y3="2.15934"
                           yFract="0.25584597"
                           z3="6.37619"
                           zFract="0.28695725"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.32905"
                           xFract="0.74988744"
                           y3="0.00584"
                           yFract="0.00069194"
                           z3="4.23042"
                           zFract="0.19038794"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.14708"
                           xFract="0.25439336"
                           y3="4.23551"
                           yFract="0.50183768"
                           z3="8.72636"
                           zFract="0.39272547"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.15199"
                           xFract="0.49194194"
                           y3="4.2424"
                           yFract="0.50265403"
                           z3="6.43411"
                           zFract="0.28956391"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.01156"
                           xFract="-0.00136967"
                           y3="2.08278"
                           yFract="0.24677488"
                           z3="4.1930"
                           zFract="0.18870387"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.20432"
                           xFract="0.49814218"
                           y3="6.33026"
                           yFract="0.75003081"
                           z3="4.25969"
                           zFract="0.19170522"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.34603"
                           xFract="0.75189929"
                           y3="2.11151"
                           yFract="0.25017891"
                           z3="6.40496"
                           zFract="0.28825203"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.02858"
                           xFract="0.00338626"
                           y3="2.10453"
                           yFract="0.2493519"
                           z3="8.66207"
                           zFract="0.38983213"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.11032"
                           xFract="0.25003791"
                           y3="6.30083"
                           yFract="0.74654384"
                           z3="6.50032"
                           zFract="0.29254365"/>
                     <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="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="-0.03187"
                           xFract="-0.00377607"
                           y3="0.04445"
                           yFract="0.00526659"
                           z3="6.42889"
                           zFract="0.28932898"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.01578"
                           xFract="0.00186967"
                           y3="6.31036"
                           yFract="0.74767299"
                           z3="4.31194"
                           zFract="0.19405671"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.21654"
                           xFract="0.49959005"
                           y3="0.01202"
                           yFract="0.00142417"
                           z3="6.3646"
                           zFract="0.28643564"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.00565"
                           xFract="-0.00066943"
                           y3="4.18071"
                           yFract="0.49534479"
                           z3="6.42065"
                           zFract="0.28895815"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.28497"
                           xFract="0.74466469"
                           y3="4.25305"
                           yFract="0.50391588"
                           z3="8.51027"
                           zFract="0.38300045"/>
                     <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="-0.01029"
                           xFract="-0.00121919"
                           y3="2.11842"
                           yFract="0.25099763"
                           z3="6.24872"
                           zFract="0.28122052"/>
                     <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="2.12346"
                           xFract="0.25159479"
                           y3="0.07455"
                           yFract="0.00883294"
                           z3="6.32526"
                           zFract="0.28466517"/>
                     <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="0.05113"
                           xFract="0.00605806"
                           y3="-0.07643"
                           yFract="-0.00905569"
                           z3="4.25699"
                           zFract="0.19158371"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.03446"
                           xFract="0.00408294"
                           y3="0.02215"
                           yFract="0.00262441"
                           z3="8.55835"
                           zFract="0.38516427"/>
                     <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="2.13688"
                           xFract="0.25318483"
                           y3="2.23366"
                           yFract="0.26465166"
                           z3="4.20233"
                           zFract="0.18912376"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.08678"
                           xFract="0.24724882"
                           y3="2.05825"
                           yFract="0.24386848"
                           z3="8.46813"
                           zFract="0.38110396"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49623223"
                           y3="2.21038"
                           yFract="0.26189336"
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                           zFract="0.28730198"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74465758"
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                           yFract="-0.01092536"
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                           zFract="0.2824595"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.2500"
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                           xFract="0.0000"
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                           xFract="0.00524289"
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                           yFract="0.74944431"
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                           xFract="0.2500"
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                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           xFract="0.24979976"
                           y3="4.20717"
                           yFract="0.49847986"
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                           xFract="0.0000"
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                           yFract="0.5000"
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                           xFract="-0.01728199"
                           y3="4.2599"
                           yFract="0.50472749"
                           z3="4.2259"
                           zFract="0.19018452"/>
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                           yFract="0.49859597"
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                           xFract="0.2500"
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                           xFract="0.25033649"
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                           xFract="0.5000"
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                     <bond atomRefs2="a34 a46" order="S"/>
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                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
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                     <bond atomRefs2="a39 a71" order="S"/>
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                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a60" 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.19">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.32734"
                           xFract="0.74968483"
                           y3="0.00602"
                           yFract="0.00071327"
                           z3="8.5062"
                           zFract="0.38281728"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.21316"
                           xFract="0.49918957"
                           y3="6.3295"
                           yFract="0.74994076"
                           z3="8.56147"
                           zFract="0.38530468"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.11606"
                           xFract="0.25071801"
                           y3="0.0028"
                           yFract="0.00033175"
                           z3="8.45273"
                           zFract="0.38041089"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.11918"
                           xFract="0.25108768"
                           y3="4.21949"
                           yFract="0.49993957"
                           z3="4.1604"
                           zFract="0.18723672"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3060"
                           xFract="0.7471564"
                           y3="4.2332"
                           yFract="0.50156398"
                           z3="4.23884"
                           zFract="0.19076688"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.24231"
                           xFract="0.50264336"
                           y3="2.1684"
                           yFract="0.25691943"
                           z3="4.26308"
                           zFract="0.19185779"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.29151"
                           xFract="0.74543957"
                           y3="6.32413"
                           yFract="0.7493045"
                           z3="6.37212"
                           zFract="0.28677408"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.1966"
                           xFract="0.49722749"
                           y3="2.12746"
                           yFract="0.25206872"
                           z3="8.47212"
                           zFract="0.38128353"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.02951"
                           xFract="0.00349645"
                           y3="6.34382"
                           yFract="0.75163744"
                           z3="8.53151"
                           zFract="0.38395635"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.09013"
                           xFract="0.24764573"
                           y3="-0.01604"
                           yFract="-0.00190047"
                           z3="4.24059"
                           zFract="0.19084563"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.05866"
                           xFract="0.24391706"
                           y3="2.15999"
                           yFract="0.25592299"
                           z3="6.37875"
                           zFract="0.28707246"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.3289"
                           xFract="0.74986967"
                           y3="0.0051"
                           yFract="0.00060427"
                           z3="4.23229"
                           zFract="0.1904721"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1483"
                           xFract="0.25453791"
                           y3="4.23594"
                           yFract="0.50188863"
                           z3="8.73046"
                           zFract="0.39290999"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.1528"
                           xFract="0.49203791"
                           y3="4.24108"
                           yFract="0.50249763"
                           z3="6.43605"
                           zFract="0.28965122"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.01075"
                           xFract="-0.0012737"
                           y3="2.08346"
                           yFract="0.24685545"
                           z3="4.19332"
                           zFract="0.18871827"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.20411"
                           xFract="0.4981173"
                           y3="6.3295"
                           yFract="0.74994076"
                           z3="4.26172"
                           zFract="0.19179658"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.34566"
                           xFract="0.75185545"
                           y3="2.1140"
                           yFract="0.25047393"
                           z3="6.40548"
                           zFract="0.28827543"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.02854"
                           xFract="0.00338152"
                           y3="2.10402"
                           yFract="0.24929147"
                           z3="8.65811"
                           zFract="0.38965392"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.10874"
                           xFract="0.24985071"
                           y3="6.29955"
                           yFract="0.74639218"
                           z3="6.50174"
                           zFract="0.29260756"/>
                     <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="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="-0.03287"
                           xFract="-0.00389455"
                           y3="0.04375"
                           yFract="0.00518365"
                           z3="6.42809"
                           zFract="0.28929298"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.01623"
                           xFract="0.00192299"
                           y3="6.30946"
                           yFract="0.74756635"
                           z3="4.31412"
                           zFract="0.19415482"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.21833"
                           xFract="0.49980213"
                           y3="0.01312"
                           yFract="0.0015545"
                           z3="6.36482"
                           zFract="0.28644554"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.00712"
                           xFract="-0.0008436"
                           y3="4.18205"
                           yFract="0.49550355"
                           z3="6.42178"
                           zFract="0.289009"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
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                     <bond atomRefs2="a17 a46" order="S"/>
                     <bond atomRefs2="a17 a44" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
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                     <bond atomRefs2="a17 a49" order="S"/>
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                     <bond atomRefs2="a17 a18" order="S"/>
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                     <bond atomRefs2="a20 a64" order="S"/>
                     <bond atomRefs2="a20 a52" order="S"/>
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                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
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                     <bond atomRefs2="a22 a46" order="S"/>
                     <bond atomRefs2="a23 a67" order="S"/>
                     <bond atomRefs2="a23 a77" order="S"/>
                     <bond atomRefs2="a24 a72" order="S"/>
                     <bond atomRefs2="a24 a74" order="S"/>
                     <bond atomRefs2="a24 a52" order="S"/>
                     <bond atomRefs2="a24 a64" order="S"/>
                     <bond atomRefs2="a25 a41" order="S"/>
                     <bond atomRefs2="a25 a49" order="S"/>
                     <bond atomRefs2="a25 a46" order="S"/>
                     <bond atomRefs2="a25 a42" order="S"/>
                     <bond atomRefs2="a26 a79" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a71" order="S"/>
                     <bond atomRefs2="a26 a69" order="S"/>
                     <bond atomRefs2="a27 a59" order="S"/>
                     <bond atomRefs2="a27 a60" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a50" order="S"/>
                     <bond atomRefs2="a28 a67" order="S"/>
                     <bond atomRefs2="a29 a72" order="S"/>
                     <bond atomRefs2="a29 a64" order="S"/>
                     <bond atomRefs2="a29 a62" 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 a59" order="S"/>
                     <bond atomRefs2="a31 a51" order="S"/>
                     <bond atomRefs2="a31 a58" order="S"/>
                     <bond atomRefs2="a31 a53" order="S"/>
                     <bond atomRefs2="a31 a73" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a32 a45" order="S"/>
                     <bond atomRefs2="a32 a55" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a58" order="S"/>
                     <bond atomRefs2="a33 a55" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a48" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a80" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a60" 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.21">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.32494"
                           xFract="0.74940047"
                           y3="0.01038"
                           yFract="0.00122986"
                           z3="8.50898"
                           zFract="0.38294239"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.21187"
                           xFract="0.49903673"
                           y3="6.33171"
                           yFract="0.75020261"
                           z3="8.57383"
                           zFract="0.38586094"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.11313"
                           xFract="0.25037085"
                           y3="0.00331"
                           yFract="0.00039218"
                           z3="8.46353"
                           zFract="0.38089694"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1183"
                           xFract="0.25098341"
                           y3="4.21667"
                           yFract="0.49960545"
                           z3="4.15449"
                           zFract="0.18697075"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.30068"
                           xFract="0.74652607"
                           y3="4.23706"
                           yFract="0.50202133"
                           z3="4.24073"
                           zFract="0.19085194"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.24472"
                           xFract="0.50292891"
                           y3="2.16987"
                           yFract="0.2570936"
                           z3="4.26567"
                           zFract="0.19197435"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.28886"
                           xFract="0.74512559"
                           y3="6.3219"
                           yFract="0.74904028"
                           z3="6.3770"
                           zFract="0.2869937"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19337"
                           xFract="0.49684479"
                           y3="2.12894"
                           yFract="0.25224408"
                           z3="8.47955"
                           zFract="0.38161791"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.02629"
                           xFract="0.00311493"
                           y3="6.35156"
                           yFract="0.7525545"
                           z3="8.53204"
                           zFract="0.3839802"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.09099"
                           xFract="0.24774763"
                           y3="-0.01846"
                           yFract="-0.0021872"
                           z3="4.24331"
                           zFract="0.19096805"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.05656"
                           xFract="0.24366825"
                           y3="2.16553"
                           yFract="0.25657938"
                           z3="6.38733"
                           zFract="0.2874586"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.3322"
                           xFract="0.75026066"
                           y3="0.00431"
                           yFract="0.00051066"
                           z3="4.23432"
                           zFract="0.19056346"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.15032"
                           xFract="0.25477725"
                           y3="4.24108"
                           yFract="0.50249763"
                           z3="8.74763"
                           zFract="0.39368272"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.15151"
                           xFract="0.49188507"
                           y3="4.24989"
                           yFract="0.50354147"
                           z3="6.44577"
                           zFract="0.29008866"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.00906"
                           xFract="-0.00107346"
                           y3="2.0860"
                           yFract="0.2471564"
                           z3="4.20244"
                           zFract="0.18912871"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.20288"
                           xFract="0.49797156"
                           y3="6.32209"
                           yFract="0.7490628"
                           z3="4.26423"
                           zFract="0.19190954"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.34596"
                           xFract="0.751891"
                           y3="2.11916"
                           yFract="0.25108531"
                           z3="6.40628"
                           zFract="0.28831143"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.02366"
                           xFract="0.00280332"
                           y3="2.1076"
                           yFract="0.24971564"
                           z3="8.65115"
                           zFract="0.38934068"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.11028"
                           xFract="0.25003318"
                           y3="6.29818"
                           yFract="0.74622986"
                           z3="6.50853"
                           zFract="0.29291314"/>
                     <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="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="-0.03534"
                           xFract="-0.0041872"
                           y3="0.04581"
                           yFract="0.00542773"
                           z3="6.42848"
                           zFract="0.28931053"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.01187"
                           xFract="0.0014064"
                           y3="6.30938"
                           yFract="0.74755687"
                           z3="4.31644"
                           zFract="0.19425923"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.21775"
                           xFract="0.49973341"
                           y3="0.01305"
                           yFract="0.00154621"
                           z3="6.37667"
                           zFract="0.28697885"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.0126"
                           xFract="-0.00149289"
                           y3="4.18379"
                           yFract="0.49570972"
                           z3="6.43133"
                           zFract="0.28943879"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.28465"
                           xFract="0.74462678"
                           y3="4.26091"
                           yFract="0.50484716"
                           z3="8.53876"
                           zFract="0.38428263"/>
                     <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="0.0008"
                           xFract="0.00009479"
                           y3="2.12209"
                           yFract="0.25143246"
                           z3="6.25386"
                           zFract="0.28145185"/>
                     <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="2.12578"
                           xFract="0.25186967"
                           y3="0.06419"
                           yFract="0.00760545"
                           z3="6.33798"
                           zFract="0.28523762"/>
                     <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="0.04989"
                           xFract="0.00591114"
                           y3="-0.07834"
                           yFract="-0.00928199"
                           z3="4.2688"
                           zFract="0.19211521"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.02732"
                           xFract="0.00323697"
                           y3="0.02914"
                           yFract="0.00345261"
                           z3="8.55172"
                           zFract="0.38486589"/>
                     <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="2.13886"
                           xFract="0.25341943"
                           y3="2.24393"
                           yFract="0.26586848"
                           z3="4.20974"
                           zFract="0.18945725"/>
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                           x3="2.09133"
                           xFract="0.24778791"
                           y3="2.0689"
                           yFract="0.24513033"
                           z3="8.48051"
                           zFract="0.38166112"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="4.17813"
                           xFract="0.4950391"
                           y3="2.21225"
                           yFract="0.26211493"
                           z3="6.39484"
                           zFract="0.28779658"/>
                     <atom elementType="O"
                           id="a53"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.2877"
                           xFract="0.74498815"
                           y3="-0.09489"
                           yFract="-0.01124289"
                           z3="6.29021"
                           zFract="0.28308776"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="4.14435"
                           xFract="0.49103673"
                           y3="0.04158"
                           yFract="0.00492654"
                           z3="4.21818"
                           zFract="0.18983708"/>
                     <atom elementType="O"
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                           x3="4.20319"
                           xFract="0.49800829"
                           y3="0.0264"
                           yFract="0.00312796"
                           z3="8.49804"
                           zFract="0.38245005"/>
                     <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="6.30245"
                           xFract="0.74673578"
                           y3="2.2534"
                           yFract="0.26699052"
                           z3="4.28725"
                           zFract="0.19294554"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.3701"
                           xFract="0.75475118"
                           y3="2.01097"
                           yFract="0.23826659"
                           z3="8.46537"
                           zFract="0.38097975"/>
                     <atom elementType="O"
                           id="a61"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.22">
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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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                           z3="0.0000"
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                           y3="6.35556"
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                           y3="0.0000"
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                           y3="2.16895"
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                           y3="0.00487"
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                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.23">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.32057"
                           xFract="0.7488827"
                           y3="0.01176"
                           yFract="0.00139336"
                           z3="8.51118"
                           zFract="0.3830414"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.20936"
                           xFract="0.49873934"
                           y3="6.33213"
                           yFract="0.75025237"
                           z3="8.58214"
                           zFract="0.38623492"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.11108"
                           xFract="0.25012796"
                           y3="0.00332"
                           yFract="0.00039336"
                           z3="8.4721"
                           zFract="0.38128263"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.11791"
                           xFract="0.2509372"
                           y3="4.22174"
                           yFract="0.50020616"
                           z3="4.15928"
                           zFract="0.18718632"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.30523"
                           xFract="0.74706517"
                           y3="4.23102"
                           yFract="0.50130569"
                           z3="4.24851"
                           zFract="0.19120207"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2419"
                           xFract="0.50259479"
                           y3="2.16566"
                           yFract="0.25659479"
                           z3="4.27158"
                           zFract="0.19224032"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.2890"
                           xFract="0.74514218"
                           y3="6.32182"
                           yFract="0.74903081"
                           z3="6.38582"
                           zFract="0.28739064"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19146"
                           xFract="0.49661848"
                           y3="2.13504"
                           yFract="0.25296682"
                           z3="8.48585"
                           zFract="0.38190144"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.02608"
                           xFract="0.00309005"
                           y3="6.35676"
                           yFract="0.75317062"
                           z3="8.53484"
                           zFract="0.38410621"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.09203"
                           xFract="0.24787085"
                           y3="-0.02278"
                           yFract="-0.00269905"
                           z3="4.24102"
                           zFract="0.19086499"/>
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                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.0611"
                           xFract="0.24420616"
                           y3="2.16997"
                           yFract="0.25710545"
                           z3="6.39315"
                           zFract="0.28772052"/>
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                           x3="6.3329"
                           xFract="0.7503436"
                           y3="0.00504"
                           yFract="0.00059716"
                           z3="4.23762"
                           zFract="0.19071197"/>
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                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.14901"
                           xFract="0.25462204"
                           y3="4.24741"
                           yFract="0.50324763"
                           z3="8.76279"
                           zFract="0.39436499"/>
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                           id="a24"
                           x3="4.1481"
                           xFract="0.49148104"
                           y3="4.24796"
                           yFract="0.5033128"
                           z3="6.45523"
                           zFract="0.2905144"/>
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                           id="a25"
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                           xFract="-0.00084242"
                           y3="2.08924"
                           yFract="0.24754028"
                           z3="4.20602"
                           zFract="0.18928983"/>
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                           x3="4.19813"
                           xFract="0.49740877"
                           y3="6.31782"
                           yFract="0.74855687"
                           z3="4.26259"
                           zFract="0.19183573"/>
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                           id="a27"
                           x3="6.3448"
                           xFract="0.75175355"
                           y3="2.1198"
                           yFract="0.25116114"
                           z3="6.40646"
                           zFract="0.28831953"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.02279"
                           xFract="0.00270024"
                           y3="2.11415"
                           yFract="0.25049171"
                           z3="8.65403"
                           zFract="0.3894703"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.11253"
                           xFract="0.25029976"
                           y3="6.30021"
                           yFract="0.74647038"
                           z3="6.51358"
                           zFract="0.29314041"/>
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                           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="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00403318"
                           y3="0.04784"
                           yFract="0.00566825"
                           z3="6.43103"
                           zFract="0.28942529"/>
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                           xFract="0.00121445"
                           y3="6.3112"
                           yFract="0.74777251"
                           z3="4.31784"
                           zFract="0.19432223"/>
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                           id="a36"
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49941351"
                           y3="0.01436"
                           yFract="0.00170142"
                           z3="6.38624"
                           zFract="0.28740954"/>
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                           yFract="0.49616351"
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                           xFract="0.5000"
                           y3="4.2200"
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                           z3="2.10979"
                           zFract="0.09495005"/>
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                     <bond atomRefs2="a30 a63" order="S"/>
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                     <bond atomRefs2="a30 a48" order="S"/>
                     <bond atomRefs2="a30 a75" order="S"/>
                     <bond atomRefs2="a31 a59" order="S"/>
                     <bond atomRefs2="a31 a51" order="S"/>
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                     <bond atomRefs2="a32 a43" order="S"/>
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                     <bond atomRefs2="a32 a45" order="S"/>
                     <bond atomRefs2="a32 a55" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a58" order="S"/>
                     <bond atomRefs2="a33 a55" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a48" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a80" order="S"/>
                     <bond atomRefs2="a40 a77" 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.24">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.31798"
                           xFract="0.74857583"
                           y3="0.01413"
                           yFract="0.00167417"
                           z3="8.51563"
                           zFract="0.38324167"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.20455"
                           xFract="0.49816943"
                           y3="6.33383"
                           yFract="0.75045379"
                           z3="8.59049"
                           zFract="0.38661071"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.11148"
                           xFract="0.25017536"
                           y3="0.00264"
                           yFract="0.0003128"
                           z3="8.47903"
                           zFract="0.38159451"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.11974"
                           xFract="0.25115403"
                           y3="4.22127"
                           yFract="0.50015047"
                           z3="4.15713"
                           zFract="0.18708956"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.29765"
                           xFract="0.74616706"
                           y3="4.23796"
                           yFract="0.50212796"
                           z3="4.25117"
                           zFract="0.19132178"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.23879"
                           xFract="0.5022263"
                           y3="2.16469"
                           yFract="0.25647986"
                           z3="4.27439"
                           zFract="0.19236679"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.28776"
                           xFract="0.74499526"
                           y3="6.32337"
                           yFract="0.74921445"
                           z3="6.39068"
                           zFract="0.28760936"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19179"
                           xFract="0.49665758"
                           y3="2.1387"
                           yFract="0.25340047"
                           z3="8.49164"
                           zFract="0.38216202"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0284"
                           xFract="0.00336493"
                           y3="6.35899"
                           yFract="0.75343483"
                           z3="8.54093"
                           zFract="0.38438029"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.0918"
                           xFract="0.2478436"
                           y3="-0.02469"
                           yFract="-0.00292536"
                           z3="4.24084"
                           zFract="0.19085689"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.06449"
                           xFract="0.24460782"
                           y3="2.16908"
                           yFract="0.2570"
                           z3="6.39506"
                           zFract="0.28780648"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.33103"
                           xFract="0.75012204"
                           y3="0.00451"
                           yFract="0.00053436"
                           z3="4.24065"
                           zFract="0.19084833"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.14656"
                           xFract="0.25433175"
                           y3="4.25286"
                           yFract="0.50389336"
                           z3="8.77404"
                           zFract="0.39487129"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.1468"
                           xFract="0.49132701"
                           y3="4.24826"
                           yFract="0.50334834"
                           z3="6.45879"
                           zFract="0.29067462"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.00336"
                           xFract="-0.0003981"
                           y3="2.08994"
                           yFract="0.24762322"
                           z3="4.20431"
                           zFract="0.18921287"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.19783"
                           xFract="0.49737322"
                           y3="6.31736"
                           yFract="0.74850237"
                           z3="4.26213"
                           zFract="0.19181503"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.34651"
                           xFract="0.75195616"
                           y3="2.11844"
                           yFract="0.2510"
                           z3="6.40868"
                           zFract="0.28841944"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.02311"
                           xFract="0.00273815"
                           y3="2.11719"
                           yFract="0.2508519"
                           z3="8.66042"
                           zFract="0.38975788"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.11316"
                           xFract="0.25037441"
                           y3="6.30385"
                           yFract="0.74690166"
                           z3="6.51622"
                           zFract="0.29325923"/>
                     <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="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="-0.03215"
                           xFract="-0.00380924"
                           y3="0.05173"
                           yFract="0.00612915"
                           z3="6.43312"
                           zFract="0.28951935"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.00875"
                           xFract="0.00103673"
                           y3="6.31186"
                           yFract="0.74785071"
                           z3="4.31854"
                           zFract="0.19435374"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.21207"
                           xFract="0.49906043"
                           y3="0.01506"
                           yFract="0.00178436"
                           z3="6.39252"
                           zFract="0.28769217"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.01499"
                           xFract="-0.00177607"
                           y3="4.18916"
                           yFract="0.49634597"
                           z3="6.44336"
                           zFract="0.2899802"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.28112"
                           xFract="0.74420853"
                           y3="4.27493"
                           yFract="0.50650829"
                           z3="8.56308"
                           zFract="0.38537714"/>
                     <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="0.01454"
                           xFract="0.00172275"
                           y3="2.1364"
                           yFract="0.25312796"
                           z3="6.25324"
                           zFract="0.28142394"/>
                     <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="2.12474"
                           xFract="0.25174645"
                           y3="0.04954"
                           yFract="0.00586967"
                           z3="6.34445"
                           zFract="0.2855288"/>
                     <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="0.05183"
                           xFract="0.006141"
                           y3="-0.08302"
                           yFract="-0.00983649"
                           z3="4.2841"
                           zFract="0.19280378"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.02972"
                           xFract="0.00352133"
                           y3="0.03484"
                           yFract="0.00412796"
                           z3="8.55326"
                           zFract="0.38493519"/>
                     <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="2.13729"
                           xFract="0.25323341"
                           y3="2.23596"
                           yFract="0.26492417"
                           z3="4.20785"
                           zFract="0.18937219"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.08501"
                           xFract="0.2470391"
                           y3="2.07685"
                           yFract="0.24607227"
                           z3="8.49382"
                           zFract="0.38226013"/>
                     <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="4.16662"
                           xFract="0.49367536"
                           y3="2.21093"
                           yFract="0.26195853"
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                     <bond atomRefs2="a32 a45" order="S"/>
                     <bond atomRefs2="a32 a55" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a58" order="S"/>
                     <bond atomRefs2="a33 a55" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a48" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a80" order="S"/>
                     <bond atomRefs2="a40 a77" 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.26">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.31657"
                           xFract="0.74840877"
                           y3="0.01594"
                           yFract="0.00188863"
                           z3="8.52268"
                           zFract="0.38355896"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.20049"
                           xFract="0.49768839"
                           y3="6.33669"
                           yFract="0.75079265"
                           z3="8.59955"
                           zFract="0.38701845"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.11203"
                           xFract="0.25024052"
                           y3="0.00326"
                           yFract="0.00038626"
                           z3="8.4857"
                           zFract="0.38189469"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.12059"
                           xFract="0.25125474"
                           y3="4.2252"
                           yFract="0.50061611"
                           z3="4.16029"
                           zFract="0.18723177"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.30106"
                           xFract="0.74657109"
                           y3="4.23514"
                           yFract="0.50179384"
                           z3="4.25066"
                           zFract="0.19129883"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.23975"
                           xFract="0.50234005"
                           y3="2.16546"
                           yFract="0.25657109"
                           z3="4.2754"
                           zFract="0.19241224"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.28519"
                           xFract="0.74469076"
                           y3="6.32601"
                           yFract="0.74952725"
                           z3="6.3956"
                           zFract="0.28783078"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19137"
                           xFract="0.49660782"
                           y3="2.14077"
                           yFract="0.25364573"
                           z3="8.49617"
                           zFract="0.38236589"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.02943"
                           xFract="0.00348697"
                           y3="6.35964"
                           yFract="0.75351185"
                           z3="8.54804"
                           zFract="0.38470027"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.09204"
                           xFract="0.24787204"
                           y3="-0.02638"
                           yFract="-0.00312559"
                           z3="4.24291"
                           zFract="0.19095005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.06369"
                           xFract="0.24451303"
                           y3="2.16861"
                           yFract="0.25694431"
                           z3="6.39681"
                           zFract="0.28788524"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.32837"
                           xFract="0.74980687"
                           y3="0.00499"
                           yFract="0.00059123"
                           z3="4.24255"
                           zFract="0.19093384"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.14433"
                           xFract="0.25406754"
                           y3="4.2569"
                           yFract="0.50437204"
                           z3="8.78239"
                           zFract="0.39524707"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.14554"
                           xFract="0.49117773"
                           y3="4.25151"
                           yFract="0.50373341"
                           z3="6.45935"
                           zFract="0.29069982"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.00282"
                           xFract="-0.00033412"
                           y3="2.09099"
                           yFract="0.24774763"
                           z3="4.20296"
                           zFract="0.18915212"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.19753"
                           xFract="0.49733768"
                           y3="6.32058"
                           yFract="0.74888389"
                           z3="4.2642"
                           zFract="0.19190819"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.34982"
                           xFract="0.75234834"
                           y3="2.11758"
                           yFract="0.2508981"
                           z3="6.41133"
                           zFract="0.2885387"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0223"
                           xFract="0.00264218"
                           y3="2.11763"
                           yFract="0.25090403"
                           z3="8.66676"
                           zFract="0.3900432"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.11056"
                           xFract="0.25006635"
                           y3="6.30692"
                           yFract="0.7472654"
                           z3="6.51626"
                           zFract="0.29326103"/>
                     <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="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="-0.03279"
                           xFract="-0.00388507"
                           y3="0.05617"
                           yFract="0.00665521"
                           z3="6.43622"
                           zFract="0.28965887"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.00905"
                           xFract="0.00107227"
                           y3="6.31127"
                           yFract="0.74778081"
                           z3="4.32008"
                           zFract="0.19442304"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.21004"
                           xFract="0.49881991"
                           y3="0.0159"
                           yFract="0.00188389"
                           z3="6.39821"
                           zFract="0.28794824"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.01491"
                           xFract="-0.00176659"
                           y3="4.18865"
                           yFract="0.49628555"
                           z3="6.44543"
                           zFract="0.29007336"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.28153"
                           xFract="0.74425711"
                           y3="4.27902"
                           yFract="0.50699289"
                           z3="8.56707"
                           zFract="0.38555671"/>
                     <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="0.01651"
                           xFract="0.00195616"
                           y3="2.13961"
                           yFract="0.25350829"
                           z3="6.25352"
                           zFract="0.28143654"/>
                     <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="2.12353"
                           xFract="0.25160308"
                           y3="0.04701"
                           yFract="0.00556991"
                           z3="6.35069"
                           zFract="0.28580963"/>
                     <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="0.04854"
                           xFract="0.00575118"
                           y3="-0.08122"
                           yFract="-0.00962322"
                           z3="4.28996"
                           zFract="0.19306751"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.03346"
                           xFract="0.00396445"
                           y3="0.03404"
                           yFract="0.00403318"
                           z3="8.55302"
                           zFract="0.38492439"/>
                     <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="2.13578"
                           xFract="0.2530545"
                           y3="2.23435"
                           yFract="0.26473341"
                           z3="4.21017"
                           zFract="0.1894766"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.08226"
                           xFract="0.24671327"
                           y3="2.0807"
                           yFract="0.24652844"
                           z3="8.49484"
                           zFract="0.38230603"/>
                     <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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                           xFract="0.49296919"
                           y3="2.20627"
                           yFract="0.2614064"
                           z3="6.40493"
                           zFract="0.28825068"/>
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                           id="a53"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.743891"
                           y3="-0.08763"
                           yFract="-0.0103827"
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                           zFract="0.28330063"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.49141825"
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                           yFract="0.00493009"
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                           zFract="0.19032313"/>
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                           xFract="0.49702251"
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                           yFract="0.00427488"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.19324797"/>
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                           yFract="0.23708649"
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                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           xFract="0.0000"
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                           yFract="0.5000"
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                           xFract="-0.01594194"
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                           yFract="0.50599645"
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                           zFract="0.19075473"/>
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                           xFract="0.5000"
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                           xFract="0.48997986"
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                           x3="4.31797"
                           xFract="0.51160782"
                           y3="4.23435"
                           yFract="0.50170024"
                           z3="4.16301"
                           zFract="0.18735419"/>
                     <atom elementType="O"
                           id="a77"
                           x3="4.23248"
                           xFract="0.50147867"
                           y3="4.19945"
                           yFract="0.49756517"
                           z3="8.85788"
                           zFract="0.39864446"/>
                     <atom elementType="O"
                           id="a78"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a79"
                           x3="6.2852"
                           xFract="0.74469194"
                           y3="6.21882"
                           yFract="0.73682701"
                           z3="4.26077"
                           zFract="0.19175383"/>
                     <atom elementType="O"
                           id="a80"
                           x3="6.34371"
                           xFract="0.75162441"
                           y3="6.43041"
                           yFract="0.76189692"
                           z3="8.53806"
                           zFract="0.38425113"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a41" order="S"/>
                     <bond atomRefs2="a1 a45" order="S"/>
                     <bond atomRefs2="a1 a48" order="S"/>
                     <bond atomRefs2="a1 a65" order="S"/>
                     <bond atomRefs2="a2 a60" order="S"/>
                     <bond atomRefs2="a2 a57" order="S"/>
                     <bond atomRefs2="a3 a72" order="S"/>
                     <bond atomRefs2="a3 a77" order="S"/>
                     <bond atomRefs2="a3 a80" order="S"/>
                     <bond atomRefs2="a3 a70" order="S"/>
                     <bond atomRefs2="a4 a50" order="S"/>
                     <bond atomRefs2="a4 a44" order="S"/>
                     <bond atomRefs2="a4 a47" order="S"/>
                     <bond atomRefs2="a4 a57" order="S"/>
                     <bond atomRefs2="a5 a64" order="S"/>
                     <bond atomRefs2="a5 a69" order="S"/>
                     <bond atomRefs2="a5 a63" order="S"/>
                     <bond atomRefs2="a5 a49" order="S"/>
                     <bond atomRefs2="a6 a71" order="S"/>
                     <bond atomRefs2="a6 a75" order="S"/>
                     <bond atomRefs2="a6 a78" order="S"/>
                     <bond atomRefs2="a6 a68" order="S"/>
                     <bond atomRefs2="a7 a61" order="S"/>
                     <bond atomRefs2="a7 a65" order="S"/>
                     <bond atomRefs2="a7 a68" order="S"/>
                     <bond atomRefs2="a8 a49" order="S"/>
                     <bond atomRefs2="a8 a43" order="S"/>
                     <bond atomRefs2="a8 a48" order="S"/>
                     <bond atomRefs2="a8 a41" order="S"/>
                     <bond atomRefs2="a8 a63" order="S"/>
                     <bond atomRefs2="a8 a51" order="S"/>
                     <bond atomRefs2="a9 a78" order="S"/>
                     <bond atomRefs2="a9 a73" order="S"/>
                     <bond atomRefs2="a9 a75" order="S"/>
                     <bond atomRefs2="a9 a58" order="S"/>
                     <bond atomRefs2="a10 a59" order="S"/>
                     <bond atomRefs2="a10 a74" order="S"/>
                     <bond atomRefs2="a10 a79" order="S"/>
                     <bond atomRefs2="a10 a76" order="S"/>
                     <bond atomRefs2="a10 a73" order="S"/>
                     <bond atomRefs2="a11 a68" order="S"/>
                     <bond atomRefs2="a11 a69" order="S"/>
                     <bond atomRefs2="a11 a63" order="S"/>
                     <bond atomRefs2="a11 a61" order="S"/>
                     <bond atomRefs2="a11 a71" order="S"/>
                     <bond atomRefs2="a12 a58" order="S"/>
                     <bond atomRefs2="a12 a53" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a55" order="S"/>
                     <bond atomRefs2="a13 a59" order="S"/>
                     <bond atomRefs2="a13 a52" order="S"/>
                     <bond atomRefs2="a13 a51" order="S"/>
                     <bond atomRefs2="a13 a56" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a76" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a14 a72" order="S"/>
                     <bond atomRefs2="a14 a74" order="S"/>
                     <bond atomRefs2="a14 a80" order="S"/>
                     <bond atomRefs2="a14 a79" order="S"/>
                     <bond atomRefs2="a15 a52" order="S"/>
                     <bond atomRefs2="a15 a57" order="S"/>
                     <bond atomRefs2="a15 a60" order="S"/>
                     <bond atomRefs2="a15 a77" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a62" order="S"/>
                     <bond atomRefs2="a16 a67" order="S"/>
                     <bond atomRefs2="a16 a70" order="S"/>
                     <bond atomRefs2="a17 a46" order="S"/>
                     <bond atomRefs2="a17 a44" order="S"/>
                     <bond atomRefs2="a17 a43" order="S"/>
                     <bond atomRefs2="a17 a49" order="S"/>
                     <bond atomRefs2="a17 a56" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a51" order="S"/>
                     <bond atomRefs2="a18 a53" order="S"/>
                     <bond atomRefs2="a18 a56" order="S"/>
                     <bond atomRefs2="a18 a55" order="S"/>
                     <bond atomRefs2="a18 a43" order="S"/>
                     <bond atomRefs2="a19 a78" order="S"/>
                     <bond atomRefs2="a19 a73" order="S"/>
                     <bond atomRefs2="a19 a71" order="S"/>
                     <bond atomRefs2="a19 a79" order="S"/>
                     <bond atomRefs2="a20 a38" order="S"/>
                     <bond atomRefs2="a20 a50" order="S"/>
                     <bond atomRefs2="a20 a44" order="S"/>
                     <bond atomRefs2="a20 a42" order="S"/>
                     <bond atomRefs2="a20 a49" order="S"/>
                     <bond atomRefs2="a20 a64" order="S"/>
                     <bond atomRefs2="a20 a52" order="S"/>
                     <bond atomRefs2="a21 a54" order="S"/>
                     <bond atomRefs2="a21 a53" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a43" order="S"/>
                     <bond atomRefs2="a23 a67" order="S"/>
                     <bond atomRefs2="a23 a77" order="S"/>
                     <bond atomRefs2="a24 a72" order="S"/>
                     <bond atomRefs2="a24 a74" order="S"/>
                     <bond atomRefs2="a24 a52" order="S"/>
                     <bond atomRefs2="a24 a64" order="S"/>
                     <bond atomRefs2="a25 a41" order="S"/>
                     <bond atomRefs2="a25 a49" order="S"/>
                     <bond atomRefs2="a25 a46" order="S"/>
                     <bond atomRefs2="a25 a42" order="S"/>
                     <bond atomRefs2="a26 a79" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a71" order="S"/>
                     <bond atomRefs2="a26 a69" order="S"/>
                     <bond atomRefs2="a27 a59" order="S"/>
                     <bond atomRefs2="a27 a60" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a50" order="S"/>
                     <bond atomRefs2="a28 a67" order="S"/>
                     <bond atomRefs2="a29 a72" order="S"/>
                     <bond atomRefs2="a29 a62" order="S"/>
                     <bond atomRefs2="a29 a64" 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 a59" order="S"/>
                     <bond atomRefs2="a31 a51" order="S"/>
                     <bond atomRefs2="a31 a58" order="S"/>
                     <bond atomRefs2="a31 a53" order="S"/>
                     <bond atomRefs2="a31 a73" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a32 a45" order="S"/>
                     <bond atomRefs2="a32 a55" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a58" order="S"/>
                     <bond atomRefs2="a33 a55" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a48" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a80" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="80">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="80">0.009 0.010 0.002 0.014 0.002 0.009 0.016 -0.000 0.002 -0.002 0.001 0.002 0.000 -0.001 0.003 0.003 0.002 0.000 -0.001 0.000 -0.000 -0.004 0.006 -0.004 0.000 -0.003 -0.002 -0.006 -0.003 0.005 0.004 -0.005 0.016 -0.004 -0.005 -0.003 -0.003 -0.001 -0.002 0.005 0.012 0.004 0.007 0.008 0.010 0.004 0.011 0.006 0.008 0.005 0.005 0.005 0.004 0.003 0.004 0.005 0.013 0.007 0.004 0.009 0.006 0.003 0.006 0.007 0.010 0.001 0.003 0.006 0.003 0.007 0.003 0.012 -0.000 -0.001 0.005 0.003 0.003 0.010 0.001 0.007</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="80">0.016 0.010 0.012 0.010 -0.002 0.018 0.020 -0.002 0.003 0.007 0.002 0.001 0.003 0.002 0.005 0.005 0.003 0.001 -0.001 0.003 -0.001 -0.004 0.002 -0.004 -0.000 0.003 -0.003 -0.002 -0.004 0.003 0.006 -0.004 0.012 -0.001 0.006 0.000 0.001 0.002 -0.002 -0.002 0.231 0.123 0.110 0.145 0.133 0.114 0.105 0.060 0.124 0.067 0.070 0.121 0.074 0.154 0.026 0.087 0.111 0.059 0.115 0.205 0.173 0.079 0.046 0.128 0.055 0.087 0.040 0.021 0.089 0.102 0.140 0.276 0.059 0.051 0.014 0.095 0.037 0.086 0.073 0.077</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="80">1.285 1.190 1.509 1.181 0.579 1.309 1.344 1.533 1.149 -0.791 0.001 -0.000 0.002 0.001 0.001 0.002 0.001 0.001 -0.000 0.002 0.373 0.604 -0.220 0.531 0.544 0.532 0.569 0.538 0.526 -0.373 0.013 -0.008 0.002 0.008 0.032 0.015 0.013 0.012 0.003 -0.005 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="80">1.309 1.210 1.524 1.205 0.578 1.337 1.381 1.530 1.154 -0.786 0.004 0.003 0.005 0.002 0.009 0.009 0.006 0.002 -0.002 0.005 0.371 0.596 -0.212 0.523 0.544 0.533 0.564 0.530 0.518 -0.364 0.023 -0.017 0.030 0.004 0.033 0.013 0.011 0.014 -0.001 -0.002 0.243 0.127 0.117 0.153 0.143 0.118 0.116 0.066 0.132 0.072 0.075 0.125 0.078 0.157 0.030 0.091 0.123 0.066 0.119 0.215 0.179 0.082 0.051 0.134 0.065 0.088 0.043 0.027 0.092 0.109 0.143 0.288 0.058 0.050 0.019 0.099 0.041 0.096 0.074 0.084</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.291</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">4.087</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">14.009</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">18.387</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-421.26365712</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-421.25001456</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-421.25683584</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.3303</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2277681E-02</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Ni"
                        id="a1"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="6.31657"
                        xFract="0.74840877"
                        y3="0.01594"
                        yFract="0.00188863"
                        z3="8.52268"
                        zFract="0.38355896"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="4.20049"
                        xFract="0.49768839"
                        y3="6.33669"
                        yFract="0.75079265"
                        z3="8.59955"
                        zFract="0.38701845"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="2.11203"
                        xFract="0.25024052"
                        y3="0.00326"
                        yFract="0.00038626"
                        z3="8.4857"
                        zFract="0.38189469"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="2.12059"
                        xFract="0.25125474"
                        y3="4.2252"
                        yFract="0.50061611"
                        z3="4.16029"
                        zFract="0.18723177"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="6.30106"
                        xFract="0.74657109"
                        y3="4.23514"
                        yFract="0.50179384"
                        z3="4.25066"
                        zFract="0.19129883"/>
                  <atom elementType="Mg"
                        id="a11"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a12"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a13"
                        x3="4.23975"
                        xFract="0.50234005"
                        y3="2.16546"
                        yFract="0.25657109"
                        z3="4.2754"
                        zFract="0.19241224"/>
                  <atom elementType="Mg"
                        id="a14"
                        x3="6.28519"
                        xFract="0.74469076"
                        y3="6.32601"
                        yFract="0.74952725"
                        z3="6.3956"
                        zFract="0.28783078"/>
                  <atom elementType="Mg"
                        id="a15"
                        x3="4.19137"
                        xFract="0.49660782"
                        y3="2.14077"
                        yFract="0.25364573"
                        z3="8.49617"
                        zFract="0.38236589"/>
                  <atom elementType="Mg"
                        id="a16"
                        x3="0.02943"
                        xFract="0.00348697"
                        y3="6.35964"
                        yFract="0.75351185"
                        z3="8.54804"
                        zFract="0.38470027"/>
                  <atom elementType="Mg"
                        id="a17"
                        x3="2.09204"
                        xFract="0.24787204"
                        y3="-0.02638"
                        yFract="-0.00312559"
                        z3="4.24291"
                        zFract="0.19095005"/>
                  <atom elementType="Mg"
                        id="a18"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a19"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a20"
                        x3="2.06369"
                        xFract="0.24451303"
                        y3="2.16861"
                        yFract="0.25694431"
                        z3="6.39681"
                        zFract="0.28788524"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="6.32837"
                        xFract="0.74980687"
                        y3="0.00499"
                        yFract="0.00059123"
                        z3="4.24255"
                        zFract="0.19093384"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="2.14433"
                        xFract="0.25406754"
                        y3="4.2569"
                        yFract="0.50437204"
                        z3="8.78239"
                        zFract="0.39524707"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="4.14554"
                        xFract="0.49117773"
                        y3="4.25151"
                        yFract="0.50373341"
                        z3="6.45935"
                        zFract="0.29069982"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="-0.00282"
                        xFract="-0.00033412"
                        y3="2.09099"
                        yFract="0.24774763"
                        z3="4.20296"
                        zFract="0.18915212"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.19753"
                        xFract="0.49733768"
                        y3="6.32058"
                        yFract="0.74888389"
                        z3="4.2642"
                        zFract="0.19190819"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.34982"
                        xFract="0.75234834"
                        y3="2.11758"
                        yFract="0.2508981"
                        z3="6.41133"
                        zFract="0.2885387"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="0.0223"
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      </module>
   </module>
</module>
