<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
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        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>
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               </parameter>
               <parameter dictRef="cc:programVersion">
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               <parameter dictRef="cc:subversion">
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         <module dictRef="cc:initialization" id="initialization">
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                  <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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                  <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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               <formula concise="HCu10Mg10Ni10O40Zn10">
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
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                           xFract="0.26419905"
                           y3="2.09446"
                           yFract="0.24815877"
                           z3="9.51538"
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.23015"
                           xFract="0.50120261"
                           y3="4.20323"
                           yFract="0.49801303"
                           z3="6.35405"
                           zFract="0.28596085"/>
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                           x3="2.12661"
                           xFract="0.25196801"
                           y3="0.0023"
                           yFract="0.00027251"
                           z3="4.1705"
                           zFract="0.18769127"/>
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                           x3="6.3209"
                           xFract="0.7489218"
                           y3="4.21541"
                           yFract="0.49945616"
                           z3="4.21006"
                           zFract="0.18947165"/>
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                           id="a6"
                           x3="2.11092"
                           xFract="0.250109"
                           y3="6.35919"
                           yFract="0.75345853"
                           z3="6.36811"
                           zFract="0.28659361"/>
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                           x3="4.22498"
                           xFract="0.50059005"
                           y3="2.10986"
                           yFract="0.24998341"
                           z3="4.15312"
                           zFract="0.18690909"/>
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                           x3="0.01058"
                           xFract="0.00125355"
                           y3="0.01408"
                           yFract="0.00166825"
                           z3="6.37058"
                           zFract="0.28670477"/>
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                           x3="4.23049"
                           xFract="0.50124289"
                           y3="6.34403"
                           yFract="0.75166232"
                           z3="8.4677"
                           zFract="0.38108461"/>
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                           x3="8.43585"
                           xFract="0.99950829"
                           y3="4.2095"
                           yFract="0.49875592"
                           z3="6.35803"
                           zFract="0.28613996"/>
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                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a12"
                           x3="6.34367"
                           xFract="0.75161967"
                           y3="0.01116"
                           yFract="0.00132227"
                           z3="4.20884"
                           zFract="0.18941674"/>
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                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a16"
                           x3="2.13742"
                           xFract="0.25324882"
                           y3="4.21795"
                           yFract="0.49975711"
                           z3="8.38998"
                           zFract="0.37758686"/>
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                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a18"
                           x3="6.33167"
                           xFract="0.75019787"
                           y3="6.34802"
                           yFract="0.75213507"
                           z3="6.34719"
                           zFract="0.28565212"/>
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                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a22"
                           x3="6.32484"
                           xFract="0.74938863"
                           y3="0.00086"
                           yFract="0.0001019"
                           z3="8.62872"
                           zFract="0.38833123"/>
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                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a24"
                           x3="2.11873"
                           xFract="0.25103436"
                           y3="0.00635"
                           yFract="0.00075237"
                           z3="8.61773"
                           zFract="0.38783663"/>
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                           id="a25"
                           x3="4.22854"
                           xFract="0.50101185"
                           y3="2.09846"
                           yFract="0.2486327"
                           z3="8.62707"
                           zFract="0.38825698"/>
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                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a28"
                           x3="2.1091"
                           xFract="0.24989336"
                           y3="4.21415"
                           yFract="0.49930687"
                           z3="4.21477"
                           zFract="0.18968362"/>
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                           id="a29"
                           x3="0.01355"
                           xFract="0.00160545"
                           y3="6.3262"
                           yFract="0.74954976"
                           z3="4.24031"
                           zFract="0.19083303"/>
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                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a31"
                           x3="0.00505"
                           xFract="0.00059834"
                           y3="2.08933"
                           yFract="0.24755095"
                           z3="8.63391"
                           zFract="0.38856481"/>
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                           id="a32"
                           x3="6.3519"
                           xFract="0.75259479"
                           y3="2.06383"
                           yFract="0.24452962"
                           z3="6.4112"
                           zFract="0.28853285"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
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                           y3="2.0589"
                           yFract="0.2439455"
                           z3="6.42365"
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                           xFract="0.7489846"
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                           z3="8.47607"
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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>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           yFract="0.4994455"
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                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
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                     <bond atomRefs2="a36 a78" order="S"/>
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                     <bond atomRefs2="a38 a42" order="S"/>
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                     <bond atomRefs2="a41 a81" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H 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>
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                           id="a1"
                           x3="2.21414"
                           xFract="0.26233886"
                           y3="2.08165"
                           yFract="0.246641"
                           z3="9.54077"
                           zFract="0.42937759"/>
                     <atom elementType="Ni"
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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="a3"
                           x3="4.23503"
                           xFract="0.50178081"
                           y3="4.20845"
                           yFract="0.49863152"
                           z3="6.34273"
                           zFract="0.2854514"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1281"
                           xFract="0.25214455"
                           y3="0.00224"
                           yFract="0.0002654"
                           z3="4.16825"
                           zFract="0.18759001"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.32818"
                           xFract="0.74978436"
                           y3="4.21607"
                           yFract="0.49953436"
                           z3="4.22091"
                           zFract="0.18995995"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.11438"
                           xFract="0.25051896"
                           y3="6.36337"
                           yFract="0.75395379"
                           z3="6.36784"
                           zFract="0.28658146"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.22584"
                           xFract="0.50069194"
                           y3="2.10725"
                           yFract="0.24967417"
                           z3="4.14558"
                           zFract="0.18656976"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.00769"
                           xFract="0.00091114"
                           y3="0.01168"
                           yFract="0.00138389"
                           z3="6.36773"
                           zFract="0.28657651"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22688"
                           xFract="0.50081517"
                           y3="6.3495"
                           yFract="0.75231043"
                           z3="8.4656"
                           zFract="0.3809901"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="8.43471"
                           xFract="0.99937322"
                           y3="4.21543"
                           yFract="0.49945853"
                           z3="6.34914"
                           zFract="0.28573987"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3446"
                           xFract="0.75172986"
                           y3="0.01103"
                           yFract="0.00130687"
                           z3="4.20895"
                           zFract="0.18942169"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.13166"
                           xFract="0.25256635"
                           y3="4.30113"
                           yFract="0.50961256"
                           z3="8.35361"
                           zFract="0.37595005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3368"
                           xFract="0.75080569"
                           y3="6.34704"
                           yFract="0.75201896"
                           z3="6.3454"
                           zFract="0.28557156"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.33008"
                           xFract="0.75000948"
                           y3="0.00178"
                           yFract="0.0002109"
                           z3="8.62994"
                           zFract="0.38838614"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.11145"
                           xFract="0.2501718"
                           y3="-0.07695"
                           yFract="-0.0091173"
                           z3="8.60531"
                           zFract="0.38727768"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.31664"
                           xFract="0.51145024"
                           y3="2.09432"
                           yFract="0.24814218"
                           z3="8.61169"
                           zFract="0.38756481"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.10504"
                           xFract="0.24941232"
                           y3="4.21614"
                           yFract="0.49954265"
                           z3="4.21447"
                           zFract="0.18967012"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.01232"
                           xFract="0.00145972"
                           y3="6.32245"
                           yFract="0.74910545"
                           z3="4.23802"
                           zFract="0.19072997"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="-0.06485"
                           xFract="-0.00768365"
                           y3="2.08554"
                           yFract="0.2471019"
                           z3="8.62232"
                           zFract="0.3880432"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.35163"
                           xFract="0.7525628"
                           y3="2.06414"
                           yFract="0.24456635"
                           z3="6.4071"
                           zFract="0.28834833"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.10512"
                           xFract="0.2494218"
                           y3="2.05834"
                           yFract="0.24387915"
                           z3="6.32159"
                           zFract="0.2845"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.32396"
                           xFract="0.74928436"
                           y3="4.20187"
                           yFract="0.4978519"
                           z3="8.47281"
                           zFract="0.38131458"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.01699"
                           xFract="0.00201303"
                           y3="2.11879"
                           yFract="0.25104147"
                           z3="4.20527"
                           zFract="0.18925608"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.21714"
                           xFract="0.49966114"
                           y3="6.3301"
                           yFract="0.75001185"
                           z3="4.24306"
                           zFract="0.1909568"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2394"
                           xFract="0.50229858"
                           y3="0.0311"
                           yFract="0.00368483"
                           z3="6.41344"
                           zFract="0.28863366"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="8.43832"
                           xFract="0.99980095"
                           y3="6.36949"
                           yFract="0.75467891"
                           z3="8.46915"
                           zFract="0.38114986"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.05151"
                           xFract="0.00610308"
                           y3="2.12877"
                           yFract="0.25222393"
                           z3="6.2528"
                           zFract="0.28140414"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.10155"
                           xFract="0.24899882"
                           y3="8.43213"
                           yFract="0.99906754"
                           z3="6.13445"
                           zFract="0.27607786"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.43109"
                           xFract="0.99894431"
                           y3="8.36726"
                           yFract="0.99138152"
                           z3="4.2539"
                           zFract="0.19144464"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.0286"
                           xFract="0.00338863"
                           y3="0.05449"
                           yFract="0.00645616"
                           z3="8.45665"
                           zFract="0.38058731"/>
                     <atom elementType="O"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="2.11633"
                           xFract="0.25075"
                           y3="1.94896"
                           yFract="0.23091943"
                           z3="4.15722"
                           zFract="0.18709361"/>
                     <atom elementType="O"
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                           x3="2.23845"
                           xFract="0.26521919"
                           y3="2.14543"
                           yFract="0.25419787"
                           z3="8.59277"
                           zFract="0.38671332"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="4.18681"
                           xFract="0.49606754"
                           y3="2.15678"
                           yFract="0.25554265"
                           z3="6.1057"
                           zFract="0.27478398"/>
                     <atom elementType="O"
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                           x3="6.3300"
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                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a36 a81" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.7">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.20523"
                           xFract="0.26128318"
                           y3="2.07482"
                           yFract="0.24583175"
                           z3="9.57983"
                           zFract="0.43113546"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.23612"
                           xFract="0.50190995"
                           y3="4.20994"
                           yFract="0.49880806"
                           z3="6.33954"
                           zFract="0.28530783"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.12875"
                           xFract="0.25222156"
                           y3="0.00074"
                           yFract="0.00008768"
                           z3="4.16879"
                           zFract="0.18761431"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3308"
                           xFract="0.75009479"
                           y3="4.21644"
                           yFract="0.4995782"
                           z3="4.22589"
                           zFract="0.19018407"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.11591"
                           xFract="0.25070024"
                           y3="6.36495"
                           yFract="0.754141"
                           z3="6.36484"
                           zFract="0.28644644"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.22731"
                           xFract="0.50086611"
                           y3="2.10692"
                           yFract="0.24963507"
                           z3="4.1471"
                           zFract="0.18663816"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.00706"
                           xFract="0.00083649"
                           y3="0.0113"
                           yFract="0.00133886"
                           z3="6.36764"
                           zFract="0.28657246"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22766"
                           xFract="0.50090758"
                           y3="6.35001"
                           yFract="0.75237085"
                           z3="8.46527"
                           zFract="0.38097525"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="8.43521"
                           xFract="0.99943246"
                           y3="4.21696"
                           yFract="0.49963981"
                           z3="6.34895"
                           zFract="0.28573132"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3449"
                           xFract="0.7517654"
                           y3="0.01071"
                           yFract="0.00126896"
                           z3="4.20895"
                           zFract="0.18942169"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.12966"
                           xFract="0.25232938"
                           y3="4.32986"
                           yFract="0.51301659"
                           z3="8.33935"
                           zFract="0.37530828"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.33876"
                           xFract="0.75103791"
                           y3="6.3466"
                           yFract="0.75196682"
                           z3="6.34546"
                           zFract="0.28557426"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3328"
                           xFract="0.75033175"
                           y3="0.00074"
                           yFract="0.00008768"
                           z3="8.63106"
                           zFract="0.38843654"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1091"
                           xFract="0.24989336"
                           y3="-0.10955"
                           yFract="-0.01297986"
                           z3="8.5981"
                           zFract="0.3869532"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.3397"
                           xFract="0.51418246"
                           y3="2.09363"
                           yFract="0.24806043"
                           z3="8.60433"
                           zFract="0.38723357"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.10351"
                           xFract="0.24923104"
                           y3="4.21844"
                           yFract="0.49981517"
                           z3="4.21518"
                           zFract="0.18970207"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.01159"
                           xFract="0.00137322"
                           y3="6.32131"
                           yFract="0.74897038"
                           z3="4.23693"
                           zFract="0.19068092"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="-0.09504"
                           xFract="-0.01126066"
                           y3="2.08453"
                           yFract="0.24698223"
                           z3="8.61621"
                           zFract="0.38776823"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.35133"
                           xFract="0.75252725"
                           y3="2.06431"
                           yFract="0.24458649"
                           z3="6.40284"
                           zFract="0.28815662"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.10429"
                           xFract="0.24932346"
                           y3="2.0610"
                           yFract="0.24419431"
                           z3="6.27897"
                           zFract="0.28258191"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.32504"
                           xFract="0.74941232"
                           y3="4.20655"
                           yFract="0.4984064"
                           z3="8.47185"
                           zFract="0.38127138"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.01428"
                           xFract="0.00169194"
                           y3="2.11898"
                           yFract="0.25106398"
                           z3="4.20666"
                           zFract="0.18931863"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.21814"
                           xFract="0.49977962"
                           y3="6.33014"
                           yFract="0.75001659"
                           z3="4.24257"
                           zFract="0.19093474"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.24152"
                           xFract="0.50254976"
                           y3="0.03117"
                           yFract="0.00369313"
                           z3="6.41241"
                           zFract="0.28858731"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="8.43499"
                           xFract="0.9994064"
                           y3="6.37073"
                           yFract="0.75482583"
                           z3="8.46626"
                           zFract="0.3810198"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.05795"
                           xFract="0.00686611"
                           y3="2.12877"
                           yFract="0.25222393"
                           z3="6.26187"
                           zFract="0.28181233"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.10109"
                           xFract="0.24894431"
                           y3="8.43526"
                           yFract="0.99943839"
                           z3="6.14157"
                           zFract="0.27639829"/>
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                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
                           x3="8.43268"
                           xFract="0.9991327"
                           y3="8.36777"
                           yFract="0.99144194"
                           z3="4.25201"
                           zFract="0.19135959"/>
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                           x3="0.03333"
                           xFract="0.00394905"
                           y3="0.05756"
                           yFract="0.00681991"
                           z3="8.46184"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25075948"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               </molecule>
               <molecule id="calculation.position.8">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.26022393"
                           y3="2.06977"
                           yFract="0.24523341"
                           z3="9.60041"
                           zFract="0.43206166"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.2350"
                           xFract="0.50177725"
                           y3="4.20958"
                           yFract="0.4987654"
                           z3="6.34031"
                           zFract="0.28534248"/>
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                           x3="2.12918"
                           xFract="0.25227251"
                           y3="-0.00284"
                           yFract="-0.00033649"
                           z3="4.17178"
                           zFract="0.18774887"/>
                     <atom elementType="Ni"
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                           x3="6.33173"
                           xFract="0.75020498"
                           y3="4.21686"
                           yFract="0.49962796"
                           z3="4.22977"
                           zFract="0.19035869"/>
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                           x3="2.11705"
                           xFract="0.25083531"
                           y3="6.36568"
                           yFract="0.75422749"
                           z3="6.35768"
                           zFract="0.28612421"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.23025"
                           xFract="0.50121445"
                           y3="2.10803"
                           yFract="0.24976659"
                           z3="4.15624"
                           zFract="0.1870495"/>
                     <atom elementType="Ni"
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                           x3="0.00776"
                           xFract="0.00091943"
                           y3="0.01225"
                           yFract="0.00145142"
                           z3="6.3695"
                           zFract="0.28665617"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23227"
                           xFract="0.50145379"
                           y3="6.34719"
                           yFract="0.75203673"
                           z3="8.46605"
                           zFract="0.38101035"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="8.43743"
                           xFract="0.9996955"
                           y3="4.21606"
                           yFract="0.49953318"
                           z3="6.35522"
                           zFract="0.2860135"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.34496"
                           xFract="0.75177251"
                           y3="0.01001"
                           yFract="0.00118602"
                           z3="4.20886"
                           zFract="0.18941764"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.12917"
                           xFract="0.25227133"
                           y3="4.33637"
                           yFract="0.51378791"
                           z3="8.33224"
                           zFract="0.3749883"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.33962"
                           xFract="0.75113981"
                           y3="6.34626"
                           yFract="0.75192654"
                           z3="6.34687"
                           zFract="0.28563771"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a22"
                           x3="6.33546"
                           xFract="0.75064692"
                           y3="-0.00242"
                           yFract="-0.00028673"
                           z3="8.63287"
                           zFract="0.388518"/>
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                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a24"
                           x3="2.10881"
                           xFract="0.249859"
                           y3="-0.12646"
                           yFract="-0.01498341"
                           z3="8.59024"
                           zFract="0.38659946"/>
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                           xFract="0.51292654"
                           y3="2.09511"
                           yFract="0.24823578"
                           z3="8.59826"
                           zFract="0.3869604"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a28"
                           x3="2.10285"
                           xFract="0.24915284"
                           y3="4.22257"
                           yFract="0.5003045"
                           z3="4.21712"
                           zFract="0.18978938"/>
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                           id="a29"
                           x3="0.0107"
                           xFract="0.00126777"
                           y3="6.32132"
                           yFract="0.74897156"
                           z3="4.23598"
                           zFract="0.19063816"/>
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                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a31"
                           x3="-0.11576"
                           xFract="-0.01371564"
                           y3="2.0850"
                           yFract="0.24703791"
                           z3="8.61029"
                           zFract="0.3875018"/>
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                           id="a32"
                           x3="6.35081"
                           xFract="0.75246564"
                           y3="2.06451"
                           yFract="0.24461019"
                           z3="6.39544"
                           zFract="0.28782358"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.24959005"
                           y3="2.06795"
                           yFract="0.24501777"
                           z3="6.25062"
                           zFract="0.28130603"/>
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                           x3="6.32575"
                           xFract="0.74949645"
                           y3="4.21662"
                           yFract="0.49959953"
                           z3="8.47199"
                           zFract="0.38127768"/>
                     <atom elementType="Zn"
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                           x3="0.0094"
                           xFract="0.00111374"
                           y3="2.11879"
                           yFract="0.25104147"
                           z3="4.20956"
                           zFract="0.18944914"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49978673"
                           y3="6.33002"
                           yFract="0.75000237"
                           z3="4.24194"
                           zFract="0.19090639"/>
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                           xFract="0.5026872"
                           y3="0.03266"
                           yFract="0.00386967"
                           z3="6.41282"
                           zFract="0.28860576"/>
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                           x3="8.42667"
                           xFract="0.99842062"
                           y3="6.37057"
                           yFract="0.75480687"
                           z3="8.4645"
                           zFract="0.38094059"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00702607"
                           y3="2.12892"
                           yFract="0.25224171"
                           z3="6.2671"
                           zFract="0.2820477"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.24882346"
                           y3="8.4330"
                           yFract="0.99917062"
                           z3="6.14644"
                           zFract="0.27661746"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a20 a49" order="S"/>
                     <bond atomRefs2="a21 a80" order="S"/>
                     <bond atomRefs2="a21 a79" order="S"/>
                     <bond atomRefs2="a21 a74" order="S"/>
                     <bond atomRefs2="a21 a72" order="S"/>
                     <bond atomRefs2="a22 a61" order="S"/>
                     <bond atomRefs2="a23 a59" order="S"/>
                     <bond atomRefs2="a23 a54" order="S"/>
                     <bond atomRefs2="a23 a56" order="S"/>
                     <bond atomRefs2="a24 a48" order="S"/>
                     <bond atomRefs2="a25 a61" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a44" order="S"/>
                     <bond atomRefs2="a26 a46" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a27 a66" order="S"/>
                     <bond atomRefs2="a27 a62" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a27 a42" order="S"/>
                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a28 a65" order="S"/>
                     <bond atomRefs2="a29 a63" order="S"/>
                     <bond atomRefs2="a29 a62" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a50" order="S"/>
                     <bond atomRefs2="a30 a44" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a52" order="S"/>
                     <bond atomRefs2="a31 a68" order="S"/>
                     <bond atomRefs2="a31 a48" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a32 a60" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a81" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H 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="H"
                           id="a1"
                           x3="2.18865"
                           xFract="0.25931872"
                           y3="2.06546"
                           yFract="0.24472275"
                           z3="9.6180"
                           zFract="0.43285329"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.23405"
                           xFract="0.50166469"
                           y3="4.20928"
                           yFract="0.49872986"
                           z3="6.34097"
                           zFract="0.28537219"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.12955"
                           xFract="0.25231635"
                           y3="-0.0059"
                           yFract="-0.00069905"
                           z3="4.17433"
                           zFract="0.18786364"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.33253"
                           xFract="0.75029976"
                           y3="4.21721"
                           yFract="0.49966943"
                           z3="4.23308"
                           zFract="0.19050765"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.11803"
                           xFract="0.25095142"
                           y3="6.36631"
                           yFract="0.75430213"
                           z3="6.35156"
                           zFract="0.28584878"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.23275"
                           xFract="0.50151066"
                           y3="2.10897"
                           yFract="0.24987796"
                           z3="4.16405"
                           zFract="0.18740099"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.00836"
                           xFract="0.00099052"
                           y3="0.01306"
                           yFract="0.00154739"
                           z3="6.37109"
                           zFract="0.28672772"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2362"
                           xFract="0.50191943"
                           y3="6.34477"
                           yFract="0.75175"
                           z3="8.46671"
                           zFract="0.38104005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00067"
                           xFract="-0.00007938"
                           y3="4.21529"
                           yFract="0.49944194"
                           z3="6.36058"
                           zFract="0.28625473"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3450"
                           xFract="0.75177725"
                           y3="0.00941"
                           yFract="0.00111493"
                           z3="4.20878"
                           zFract="0.18941404"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.12875"
                           xFract="0.25222156"
                           y3="4.34193"
                           yFract="0.51444668"
                           z3="8.32617"
                           zFract="0.37471512"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.34036"
                           xFract="0.75122749"
                           y3="6.34597"
                           yFract="0.75189218"
                           z3="6.34808"
                           zFract="0.28569217"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.33773"
                           xFract="0.75091588"
                           y3="-0.00512"
                           yFract="-0.00060664"
                           z3="8.63441"
                           zFract="0.38858731"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.10856"
                           xFract="0.24982938"
                           y3="-0.14092"
                           yFract="-0.01669668"
                           z3="8.58351"
                           zFract="0.38629658"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.32004"
                           xFract="0.51185308"
                           y3="2.09638"
                           yFract="0.24838626"
                           z3="8.59308"
                           zFract="0.38672727"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.10228"
                           xFract="0.24908531"
                           y3="4.2261"
                           yFract="0.50072275"
                           z3="4.21877"
                           zFract="0.18986364"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00994"
                           xFract="0.00117773"
                           y3="6.32133"
                           yFract="0.74897275"
                           z3="4.23516"
                           zFract="0.19060126"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="-0.13347"
                           xFract="-0.01581398"
                           y3="2.08541"
                           yFract="0.24708649"
                           z3="8.60523"
                           zFract="0.38727408"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.35036"
                           xFract="0.75241232"
                           y3="2.06468"
                           yFract="0.24463033"
                           z3="6.38912"
                           zFract="0.28753915"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.10846"
                           xFract="0.24981754"
                           y3="2.07388"
                           yFract="0.24572038"
                           z3="6.22639"
                           zFract="0.28021557"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.32635"
                           xFract="0.74956754"
                           y3="4.22522"
                           yFract="0.50061848"
                           z3="8.47211"
                           zFract="0.38128308"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.00523"
                           xFract="0.00061967"
                           y3="2.11863"
                           yFract="0.25102251"
                           z3="4.21203"
                           zFract="0.18956031"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.21825"
                           xFract="0.49979265"
                           y3="6.32992"
                           yFract="0.74999052"
                           z3="4.24141"
                           zFract="0.19088254"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.24367"
                           xFract="0.5028045"
                           y3="0.03392"
                           yFract="0.00401896"
                           z3="6.41316"
                           zFract="0.28862106"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="8.41956"
                           xFract="0.9975782"
                           y3="6.37043"
                           yFract="0.75479028"
                           z3="8.46299"
                           zFract="0.38087264"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.06046"
                           xFract="0.00716351"
                           y3="2.12905"
                           yFract="0.25225711"
                           z3="6.27156"
                           zFract="0.28224842"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.0992"
                           xFract="0.24872038"
                           y3="8.43107"
                           yFract="0.99894194"
                           z3="6.1506"
                           zFract="0.27680468"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.43707"
                           xFract="0.99965284"
                           y3="8.3692"
                           yFract="0.99161137"
                           z3="4.24928"
                           zFract="0.19123672"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.04237"
                           xFract="0.00502014"
                           y3="0.05649"
                           yFract="0.00669313"
                           z3="8.46976"
                           zFract="0.38117732"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25063981"
                           y3="1.95528"
                           yFract="0.23166825"
                           z3="4.1475"
                           zFract="0.18665617"/>
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                           xFract="0.26953791"
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                           yFract="0.26059242"
                           z3="8.66445"
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           xFract="0.49444313"
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                           yFract="0.25543957"
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                           yFract="0.0000"
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                           yFract="0.2500"
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                           yFract="0.25238507"
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                           xFract="0.74457701"
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                           yFract="0.24936374"
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                           xFract="0.2500"
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                           yFract="0.5000"
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                           xFract="0.24992299"
                           y3="4.20314"
                           yFract="0.49800237"
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                           xFract="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.11">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.25836611"
                           y3="2.06143"
                           yFract="0.24424526"
                           z3="9.64234"
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                           yFract="0.2500"
                           z3="0.0000"
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                           y3="4.20892"
                           yFract="0.4986872"
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                           zFract="0.28549775"/>
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                           xFract="0.25231991"
                           y3="-0.00606"
                           yFract="-0.00071801"
                           z3="4.17501"
                           zFract="0.18789424"/>
                     <atom elementType="Ni"
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                           xFract="0.75028199"
                           y3="4.2187"
                           yFract="0.49984597"
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                           zFract="0.19054815"/>
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                           xFract="0.25096919"
                           y3="6.36531"
                           yFract="0.75418365"
                           z3="6.34852"
                           zFract="0.28571197"/>
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                           xFract="0.50171682"
                           y3="2.1090"
                           yFract="0.24988152"
                           z3="4.16708"
                           zFract="0.18753735"/>
                     <atom elementType="Ni"
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                           xFract="0.00117536"
                           y3="0.01417"
                           yFract="0.00167891"
                           z3="6.37377"
                           zFract="0.28684833"/>
                     <atom elementType="Ni"
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                           x3="4.23862"
                           xFract="0.50220616"
                           y3="6.34229"
                           yFract="0.75145616"
                           z3="8.46725"
                           zFract="0.38106436"/>
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                           x3="-0.00015"
                           xFract="-0.00001777"
                           y3="4.21389"
                           yFract="0.49927607"
                           z3="6.36658"
                           zFract="0.28652475"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.34457"
                           xFract="0.7517263"
                           y3="0.0077"
                           yFract="0.00091232"
                           z3="4.20922"
                           zFract="0.18943384"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="2.12935"
                           xFract="0.25229265"
                           y3="4.32951"
                           yFract="0.51297512"
                           z3="8.32885"
                           zFract="0.37483573"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                     <atom elementType="Mg"
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                           x3="6.33974"
                           xFract="0.75115403"
                           y3="6.34612"
                           yFract="0.75190995"
                           z3="6.34784"
                           zFract="0.28568137"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
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                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
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                           xFract="0.75100592"
                           y3="-0.00515"
                           yFract="-0.00061019"
                           z3="8.63576"
                           zFract="0.38864806"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24995142"
                           y3="-0.13941"
                           yFract="-0.01651777"
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                           y3="2.0991"
                           yFract="0.24870853"
                           z3="8.59129"
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.24909834"
                           y3="4.22975"
                           yFract="0.50115521"
                           z3="4.21831"
                           zFract="0.18984293"/>
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                           x3="0.00839"
                           xFract="0.00099408"
                           y3="6.32167"
                           yFract="0.74901303"
                           z3="4.23568"
                           zFract="0.19062466"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.0158519"
                           y3="2.08523"
                           yFract="0.24706517"
                           z3="8.60358"
                           zFract="0.38719982"/>
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                           x3="6.3495"
                           xFract="0.75231043"
                           y3="2.0654"
                           yFract="0.24471564"
                           z3="6.38624"
                           zFract="0.28740954"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.24996327"
                           y3="2.07778"
                           yFract="0.24618246"
                           z3="6.22047"
                           zFract="0.27994914"/>
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                           xFract="0.74951777"
                           y3="4.22964"
                           yFract="0.50114218"
                           z3="8.47356"
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                           xFract="0.00023815"
                           y3="2.11838"
                           yFract="0.25099289"
                           z3="4.21376"
                           zFract="0.18963816"/>
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                           xFract="0.0000"
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                           yFract="0.0000"
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                     <bond atomRefs2="a20 a49" order="S"/>
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                     <bond atomRefs2="a22 a61" order="S"/>
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                     <bond atomRefs2="a27 a42" order="S"/>
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                     <bond atomRefs2="a29 a47" order="S"/>
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                     <bond atomRefs2="a31 a68" order="S"/>
                     <bond atomRefs2="a31 a48" order="S"/>
                     <bond atomRefs2="a32 a60" order="S"/>
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                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a81" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H 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="H"
                           id="a1"
                           x3="2.17023"
                           xFract="0.25713626"
                           y3="2.05691"
                           yFract="0.24370972"
                           z3="9.66968"
                           zFract="0.43517912"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.23369"
                           xFract="0.50162204"
                           y3="4.20854"
                           yFract="0.49864218"
                           z3="6.34754"
                           zFract="0.28566787"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1296"
                           xFract="0.25232227"
                           y3="-0.00623"
                           yFract="-0.00073815"
                           z3="4.17575"
                           zFract="0.18792754"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.33216"
                           xFract="0.75025592"
                           y3="4.22078"
                           yFract="0.50009242"
                           z3="4.23508"
                           zFract="0.19059766"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.11832"
                           xFract="0.25098578"
                           y3="6.36375"
                           yFract="0.75399882"
                           z3="6.34496"
                           zFract="0.28555176"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.23673"
                           xFract="0.50198223"
                           y3="2.10895"
                           yFract="0.24987559"
                           z3="4.17083"
                           zFract="0.18770612"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01208"
                           xFract="0.00143128"
                           y3="0.01559"
                           yFract="0.00184716"
                           z3="6.37747"
                           zFract="0.28701485"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.24147"
                           xFract="0.50254384"
                           y3="6.33913"
                           yFract="0.75108175"
                           z3="8.46788"
                           zFract="0.38109271"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00036"
                           xFract="0.00004265"
                           y3="4.21213"
                           yFract="0.49906754"
                           z3="6.37447"
                           zFract="0.28687984"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.34395"
                           xFract="0.75165284"
                           y3="0.00531"
                           yFract="0.00062915"
                           z3="4.20993"
                           zFract="0.1894658"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.13024"
                           xFract="0.2523981"
                           y3="4.31222"
                           yFract="0.51092654"
                           z3="8.33296"
                           zFract="0.3750207"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.33882"
                           xFract="0.75104502"
                           y3="6.34641"
                           yFract="0.75194431"
                           z3="6.34739"
                           zFract="0.28566112"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.33942"
                           xFract="0.75111611"
                           y3="-0.00483"
                           yFract="-0.00057227"
                           z3="8.63755"
                           zFract="0.38872862"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.11114"
                           xFract="0.25013507"
                           y3="-0.13648"
                           yFract="-0.01617062"
                           z3="8.57291"
                           zFract="0.38581953"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.31481"
                           xFract="0.51123341"
                           y3="2.10286"
                           yFract="0.24915403"
                           z3="8.58922"
                           zFract="0.38655356"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.10259"
                           xFract="0.24912204"
                           y3="4.23472"
                           yFract="0.50174408"
                           z3="4.21741"
                           zFract="0.18980243"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00621"
                           xFract="0.00073578"
                           y3="6.32212"
                           yFract="0.74906635"
                           z3="4.23658"
                           zFract="0.19066517"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="-0.13314"
                           xFract="-0.01577488"
                           y3="2.08483"
                           yFract="0.24701777"
                           z3="8.60158"
                           zFract="0.38710981"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.34827"
                           xFract="0.75216469"
                           y3="2.06642"
                           yFract="0.24483649"
                           z3="6.38269"
                           zFract="0.28724977"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.11135"
                           xFract="0.25015995"
                           y3="2.08275"
                           yFract="0.24677133"
                           z3="6.21339"
                           zFract="0.27963051"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.32535"
                           xFract="0.74944905"
                           y3="4.23512"
                           yFract="0.50179147"
                           z3="8.47568"
                           zFract="0.38144374"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.00223"
                           xFract="-0.00026422"
                           y3="2.11806"
                           yFract="0.25095498"
                           z3="4.21598"
                           zFract="0.18973807"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.22117"
                           xFract="0.50013863"
                           y3="6.32986"
                           yFract="0.74998341"
                           z3="4.24089"
                           zFract="0.19085914"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.24415"
                           xFract="0.50286137"
                           y3="0.03605"
                           yFract="0.00427133"
                           z3="6.41697"
                           zFract="0.28879253"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="8.40929"
                           xFract="0.99636137"
                           y3="6.36747"
                           yFract="0.75443957"
                           z3="8.46423"
                           zFract="0.38092844"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.0623"
                           xFract="0.00738152"
                           y3="2.12821"
                           yFract="0.25215758"
                           z3="6.27255"
                           zFract="0.28229298"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.09671"
                           xFract="0.24842536"
                           y3="8.42716"
                           yFract="0.99847867"
                           z3="6.15488"
                           zFract="0.2769973"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.00076"
                           xFract="0.00009005"
                           y3="8.37138"
                           yFract="0.99186967"
                           z3="4.24935"
                           zFract="0.19123987"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.05215"
                           xFract="0.00617891"
                           y3="0.0488"
                           yFract="0.00578199"
                           z3="8.47296"
                           zFract="0.38132133"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25052133"
                           y3="1.95347"
                           yFract="0.23145379"
                           z3="4.13216"
                           zFract="0.1859658"/>
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                           xFract="0.271359"
                           y3="2.2185"
                           yFract="0.26285545"
                           z3="8.69075"
                           zFract="0.39112286"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           xFract="0.49453555"
                           y3="2.15468"
                           yFract="0.25529384"
                           z3="6.1669"
                           zFract="0.27753825"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75173697"
                           y3="8.42203"
                           yFract="0.99787085"
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                           zFract="0.28067372"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50198341"
                           y3="0.10412"
                           yFract="0.01233649"
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                           zFract="0.18834563"/>
                     <atom elementType="O"
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                           xFract="0.49538389"
                           y3="8.38809"
                           yFract="0.99384953"
                           z3="8.50852"
                           zFract="0.38292169"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.34946"
                           xFract="0.75230569"
                           y3="2.12644"
                           yFract="0.25194787"
                           z3="4.18458"
                           zFract="0.18832493"/>
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                           x3="6.28662"
                           xFract="0.74486019"
                           y3="2.10806"
                           yFract="0.24977014"
                           z3="8.53398"
                           zFract="0.38406751"/>
                     <atom elementType="O"
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                           x3="0.0000"
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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>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
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                     <bond atomRefs2="a41 a81" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H 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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                           x3="2.14695"
                           xFract="0.25437796"
                           y3="2.0500"
                           yFract="0.242891"
                           z3="9.71153"
                           zFract="0.43706256"/>
                     <atom elementType="Ni"
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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="a3"
                           x3="4.23414"
                           xFract="0.50167536"
                           y3="4.20804"
                           yFract="0.49858294"
                           z3="6.35686"
                           zFract="0.28608731"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.12956"
                           xFract="0.25231754"
                           y3="-0.00638"
                           yFract="-0.00075592"
                           z3="4.17667"
                           zFract="0.18796895"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.33158"
                           xFract="0.7501872"
                           y3="4.22619"
                           yFract="0.50073341"
                           z3="4.23723"
                           zFract="0.19069442"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.11837"
                           xFract="0.25099171"
                           y3="6.35907"
                           yFract="0.75344431"
                           z3="6.33864"
                           zFract="0.28526733"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.24177"
                           xFract="0.50257938"
                           y3="2.10848"
                           yFract="0.24981991"
                           z3="4.1785"
                           zFract="0.18805131"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01764"
                           xFract="0.00209005"
                           y3="0.01869"
                           yFract="0.00221445"
                           z3="6.38694"
                           zFract="0.28744104"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.24655"
                           xFract="0.50314573"
                           y3="6.33225"
                           yFract="0.75026659"
                           z3="8.46896"
                           zFract="0.38114131"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00075"
                           xFract="0.00008886"
                           y3="4.20834"
                           yFract="0.49861848"
                           z3="6.39291"
                           zFract="0.28770972"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.34226"
                           xFract="0.75145261"
                           y3="-0.00097"
                           yFract="-0.00011493"
                           z3="4.21216"
                           zFract="0.18956616"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.13277"
                           xFract="0.25269787"
                           y3="4.2675"
                           yFract="0.50562796"
                           z3="8.3453"
                           zFract="0.37557606"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.33629"
                           xFract="0.75074526"
                           y3="6.34745"
                           yFract="0.75206754"
                           z3="6.3457"
                           zFract="0.28558506"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.34118"
                           xFract="0.75132464"
                           y3="-0.00239"
                           yFract="-0.00028318"
                           z3="8.64185"
                           zFract="0.38892214"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.11566"
                           xFract="0.25067062"
                           y3="-0.12513"
                           yFract="-0.01482583"
                           z3="8.55825"
                           zFract="0.38515977"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.31256"
                           xFract="0.51096682"
                           y3="2.11251"
                           yFract="0.25029739"
                           z3="8.58573"
                           zFract="0.38639649"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1033"
                           xFract="0.24920616"
                           y3="4.24718"
                           yFract="0.50322038"
                           z3="4.2139"
                           zFract="0.18964446"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00048"
                           xFract="0.00005687"
                           y3="6.32326"
                           yFract="0.74920142"
                           z3="4.23969"
                           zFract="0.19080513"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="-0.12656"
                           xFract="-0.01499526"
                           y3="2.08307"
                           yFract="0.24680924"
                           z3="8.59774"
                           zFract="0.38693699"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.34498"
                           xFract="0.75177488"
                           y3="2.0691"
                           yFract="0.24515403"
                           z3="6.37556"
                           zFract="0.28692889"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.11544"
                           xFract="0.25064455"
                           y3="2.09359"
                           yFract="0.24805569"
                           z3="6.20024"
                           zFract="0.2790387"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.32395"
                           xFract="0.74928318"
                           y3="4.24628"
                           yFract="0.50311374"
                           z3="8.48153"
                           zFract="0.38170702"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.01216"
                           xFract="-0.00144076"
                           y3="2.11737"
                           yFract="0.25087322"
                           z3="4.22088"
                           zFract="0.1899586"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2255"
                           xFract="0.50065166"
                           y3="6.33001"
                           yFract="0.75000118"
                           z3="4.24044"
                           zFract="0.19083888"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2446"
                           xFract="0.50291469"
                           y3="0.03866"
                           yFract="0.00458057"
                           z3="6.42277"
                           zFract="0.28905356"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="8.39756"
                           xFract="0.99497156"
                           y3="6.36275"
                           yFract="0.75388033"
                           z3="8.46685"
                           zFract="0.38104635"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.06605"
                           xFract="0.00782583"
                           y3="2.12663"
                           yFract="0.25197038"
                           z3="6.27323"
                           zFract="0.28232358"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.09293"
                           xFract="0.24797749"
                           y3="8.42306"
                           yFract="0.99799289"
                           z3="6.15999"
                           zFract="0.27722727"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
                           x3="0.00572"
                           xFract="0.00067773"
                           y3="8.3747"
                           yFract="0.99226303"
                           z3="4.25002"
                           zFract="0.19127003"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.06692"
                           xFract="0.00792891"
                           y3="0.03769"
                           yFract="0.00446564"
                           z3="8.47704"
                           zFract="0.38150495"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.11333"
                           xFract="0.25039455"
                           y3="1.94971"
                           yFract="0.23100829"
                           z3="4.11045"
                           zFract="0.18498875"/>
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                           xFract="0.27312796"
                           y3="2.23849"
                           yFract="0.26522393"
                           z3="8.76138"
                           zFract="0.39430153"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a53"
                           x3="4.17527"
                           xFract="0.49470024"
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                     <bond atomRefs2="a30 a52" order="S"/>
                     <bond atomRefs2="a31 a68" order="S"/>
                     <bond atomRefs2="a31 a48" order="S"/>
                     <bond atomRefs2="a32 a60" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a81" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H 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="H"
                           id="a1"
                           x3="2.14561"
                           xFract="0.25421919"
                           y3="2.05148"
                           yFract="0.24306635"
                           z3="9.70999"
                           zFract="0.43699325"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.23684"
                           xFract="0.50199526"
                           y3="4.21031"
                           yFract="0.4988519"
                           z3="6.35361"
                           zFract="0.28594104"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.12927"
                           xFract="0.25228318"
                           y3="-0.00883"
                           yFract="-0.00104621"
                           z3="4.17475"
                           zFract="0.18788254"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.33281"
                           xFract="0.75033294"
                           y3="4.22607"
                           yFract="0.50071919"
                           z3="4.23672"
                           zFract="0.19067147"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.11752"
                           xFract="0.250891"
                           y3="6.35687"
                           yFract="0.75318365"
                           z3="6.34749"
                           zFract="0.28566562"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.23941"
                           xFract="0.50229976"
                           y3="2.10789"
                           yFract="0.24975"
                           z3="4.17708"
                           zFract="0.1879874"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01756"
                           xFract="0.00208057"
                           y3="0.01592"
                           yFract="0.00188626"
                           z3="6.38661"
                           zFract="0.28742619"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23864"
                           xFract="0.50220853"
                           y3="6.33691"
                           yFract="0.75081872"
                           z3="8.46684"
                           zFract="0.3810459"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00203"
                           xFract="-0.00024052"
                           y3="4.21189"
                           yFract="0.4990391"
                           z3="6.38587"
                           zFract="0.28739289"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.34203"
                           xFract="0.75142536"
                           y3="-0.00126"
                           yFract="-0.00014929"
                           z3="4.21407"
                           zFract="0.18965212"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.13339"
                           xFract="0.25277133"
                           y3="4.27686"
                           yFract="0.50673697"
                           z3="8.34749"
                           zFract="0.37567462"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.33651"
                           xFract="0.75077133"
                           y3="6.34883"
                           yFract="0.75223104"
                           z3="6.34511"
                           zFract="0.28555851"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.34027"
                           xFract="0.75121682"
                           y3="0.00268"
                           yFract="0.00031754"
                           z3="8.64122"
                           zFract="0.38889379"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.11797"
                           xFract="0.25094431"
                           y3="-0.12266"
                           yFract="-0.01453318"
                           z3="8.55746"
                           zFract="0.38512421"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.32132"
                           xFract="0.51200474"
                           y3="2.11224"
                           yFract="0.2502654"
                           z3="8.59261"
                           zFract="0.38670612"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1036"
                           xFract="0.24924171"
                           y3="4.24754"
                           yFract="0.50326303"
                           z3="4.20986"
                           zFract="0.18946265"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0002"
                           xFract="0.0000237"
                           y3="6.32293"
                           yFract="0.74916232"
                           z3="4.24281"
                           zFract="0.19094554"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="-0.12269"
                           xFract="-0.01453673"
                           y3="2.07975"
                           yFract="0.24641588"
                           z3="8.59934"
                           zFract="0.387009"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.34427"
                           xFract="0.75169076"
                           y3="2.06907"
                           yFract="0.24515047"
                           z3="6.3798"
                           zFract="0.28711971"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.11686"
                           xFract="0.2508128"
                           y3="2.08884"
                           yFract="0.24749289"
                           z3="6.20111"
                           zFract="0.27907786"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.32592"
                           xFract="0.74951659"
                           y3="4.23956"
                           yFract="0.50231754"
                           z3="8.48325"
                           zFract="0.38178443"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.01045"
                           xFract="-0.00123815"
                           y3="2.1177"
                           yFract="0.25091232"
                           z3="4.21892"
                           zFract="0.18987039"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.22445"
                           xFract="0.50052725"
                           y3="6.33103"
                           yFract="0.75012204"
                           z3="4.24142"
                           zFract="0.19088299"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.24459"
                           xFract="0.50291351"
                           y3="0.03726"
                           yFract="0.00441469"
                           z3="6.42297"
                           zFract="0.28906256"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="8.40628"
                           xFract="0.99600474"
                           y3="6.36188"
                           yFract="0.75377725"
                           z3="8.46846"
                           zFract="0.38111881"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.07124"
                           xFract="0.00844076"
                           y3="2.12575"
                           yFract="0.25186611"
                           z3="6.27519"
                           zFract="0.28241179"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.09287"
                           xFract="0.24797038"
                           y3="8.42876"
                           yFract="0.99866825"
                           z3="6.15866"
                           zFract="0.27716742"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.00515"
                           xFract="0.00061019"
                           y3="8.37561"
                           yFract="0.99237085"
                           z3="4.25099"
                           zFract="0.19131368"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.0703"
                           xFract="0.00832938"
                           y3="0.03982"
                           yFract="0.00471801"
                           z3="8.47753"
                           zFract="0.381527"/>
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                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a50"
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                           xFract="0.25058531"
                           y3="1.94871"
                           yFract="0.23088981"
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                           zFract="0.18516832"/>
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                           xFract="0.27231635"
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                           yFract="0.26479858"
                           z3="8.78449"
                           zFract="0.39534158"/>
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           y3="2.15328"
                           yFract="0.25512796"
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                           xFract="0.7500"
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                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H 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>
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                  <atomArray>
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                           x3="2.1448"
                           xFract="0.25412322"
                           y3="2.05113"
                           yFract="0.24302488"
                           z3="9.71337"
                           zFract="0.43714536"/>
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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="4.23734"
                           xFract="0.5020545"
                           y3="4.21075"
                           yFract="0.49890403"
                           z3="6.35298"
                           zFract="0.28591269"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.12921"
                           xFract="0.25227607"
                           y3="-0.00922"
                           yFract="-0.00109242"
                           z3="4.17441"
                           zFract="0.18786724"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.33302"
                           xFract="0.75035782"
                           y3="4.22602"
                           yFract="0.50071327"
                           z3="4.23657"
                           zFract="0.19066472"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.11735"
                           xFract="0.25087085"
                           y3="6.35644"
                           yFract="0.7531327"
                           z3="6.34916"
                           zFract="0.28574077"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2389"
                           xFract="0.50223934"
                           y3="2.10778"
                           yFract="0.24973697"
                           z3="4.17686"
                           zFract="0.1879775"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01755"
                           xFract="0.00207938"
                           y3="0.0154"
                           yFract="0.00182464"
                           z3="6.38652"
                           zFract="0.28742214"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23715"
                           xFract="0.50203199"
                           y3="6.3378"
                           yFract="0.75092417"
                           z3="8.46643"
                           zFract="0.38102745"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.0025"
                           xFract="-0.00029621"
                           y3="4.21255"
                           yFract="0.4991173"
                           z3="6.38455"
                           zFract="0.28733348"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.34198"
                           xFract="0.75141943"
                           y3="-0.00128"
                           yFract="-0.00015166"
                           z3="4.21443"
                           zFract="0.18966832"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.13354"
                           xFract="0.2527891"
                           y3="4.27847"
                           yFract="0.50692773"
                           z3="8.34802"
                           zFract="0.37569847"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.33656"
                           xFract="0.75077725"
                           y3="6.34911"
                           yFract="0.75226422"
                           z3="6.3451"
                           zFract="0.28555806"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a22"
                           x3="6.3401"
                           xFract="0.75119668"
                           y3="0.00364"
                           yFract="0.00043128"
                           z3="8.64107"
                           zFract="0.38888704"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.11846"
                           xFract="0.25100237"
                           y3="-0.12212"
                           yFract="-0.01446919"
                           z3="8.55733"
                           zFract="0.38511836"/>
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                           id="a25"
                           x3="4.32254"
                           xFract="0.51214929"
                           y3="2.1122"
                           yFract="0.25026066"
                           z3="8.59422"
                           zFract="0.38677858"/>
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                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.10368"
                           xFract="0.24925118"
                           y3="4.24759"
                           yFract="0.50326896"
                           z3="4.20917"
                           zFract="0.18943159"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00018"
                           xFract="0.00002133"
                           y3="6.32289"
                           yFract="0.74915758"
                           z3="4.24341"
                           zFract="0.19097255"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a31"
                           x3="-0.12187"
                           xFract="-0.01443957"
                           y3="2.07908"
                           yFract="0.24633649"
                           z3="8.59966"
                           zFract="0.3870234"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.34415"
                           xFract="0.75167654"
                           y3="2.06906"
                           yFract="0.24514929"
                           z3="6.38062"
                           zFract="0.28715662"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           x3="2.11716"
                           xFract="0.25084834"
                           y3="2.08793"
                           yFract="0.24738507"
                           z3="6.20142"
                           zFract="0.27909181"/>
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                           id="a36"
                           x3="6.32631"
                           xFract="0.7495628"
                           y3="4.23832"
                           yFract="0.50217062"
                           z3="8.48358"
                           zFract="0.38179928"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.01008"
                           xFract="-0.00119431"
                           y3="2.11774"
                           yFract="0.25091706"
                           z3="4.21858"
                           zFract="0.18985509"/>
                     <atom elementType="Zn"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a39"
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                           xFract="0.50050118"
                           y3="6.33125"
                           yFract="0.7501481"
                           z3="4.24163"
                           zFract="0.19089244"/>
                     <atom elementType="Zn"
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                           x3="4.24459"
                           xFract="0.50291351"
                           y3="0.03699"
                           yFract="0.0043827"
                           z3="6.42298"
                           zFract="0.28906301"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="8.40798"
                           xFract="0.99620616"
                           y3="6.36172"
                           yFract="0.75375829"
                           z3="8.4688"
                           zFract="0.38113411"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="0.07223"
                           xFract="0.00855806"
                           y3="2.1256"
                           yFract="0.25184834"
                           z3="6.27559"
                           zFract="0.28242979"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
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                     <bond atomRefs2="a18 a73" order="S"/>
                     <bond atomRefs2="a18 a80" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a56" order="S"/>
                     <bond atomRefs2="a19 a52" order="S"/>
                     <bond atomRefs2="a19 a54" order="S"/>
                     <bond atomRefs2="a19 a57" order="S"/>
                     <bond atomRefs2="a19 a44" order="S"/>
                     <bond atomRefs2="a20 a76" order="S"/>
                     <bond atomRefs2="a20 a52" order="S"/>
                     <bond atomRefs2="a20 a56" order="S"/>
                     <bond atomRefs2="a20 a59" order="S"/>
                     <bond atomRefs2="a20 a49" order="S"/>
                     <bond atomRefs2="a21 a79" order="S"/>
                     <bond atomRefs2="a21 a74" order="S"/>
                     <bond atomRefs2="a21 a72" order="S"/>
                     <bond atomRefs2="a21 a80" order="S"/>
                     <bond atomRefs2="a22 a61" order="S"/>
                     <bond atomRefs2="a23 a59" order="S"/>
                     <bond atomRefs2="a23 a54" order="S"/>
                     <bond atomRefs2="a23 a56" order="S"/>
                     <bond atomRefs2="a24 a48" order="S"/>
                     <bond atomRefs2="a25 a61" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a44" order="S"/>
                     <bond atomRefs2="a26 a46" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a27 a66" order="S"/>
                     <bond atomRefs2="a27 a62" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a27 a42" order="S"/>
                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a28 a65" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a63" order="S"/>
                     <bond atomRefs2="a29 a62" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a50" order="S"/>
                     <bond atomRefs2="a30 a44" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a52" order="S"/>
                     <bond atomRefs2="a31 a68" order="S"/>
                     <bond atomRefs2="a31 a48" order="S"/>
                     <bond atomRefs2="a32 a60" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a81" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H 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="H"
                           id="a1"
                           x3="2.13757"
                           xFract="0.25326659"
                           y3="2.04795"
                           yFract="0.2426481"
                           z3="9.74373"
                           zFract="0.4385117"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.24187"
                           xFract="0.50259123"
                           y3="4.21471"
                           yFract="0.49937322"
                           z3="6.34731"
                           zFract="0.28565752"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.12864"
                           xFract="0.25220853"
                           y3="-0.01273"
                           yFract="-0.00150829"
                           z3="4.17135"
                           zFract="0.18772952"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3349"
                           xFract="0.75058057"
                           y3="4.22556"
                           yFract="0.50065877"
                           z3="4.2353"
                           zFract="0.19060756"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.11585"
                           xFract="0.25069313"
                           y3="6.35252"
                           yFract="0.75266825"
                           z3="6.36418"
                           zFract="0.28641674"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.23433"
                           xFract="0.50169787"
                           y3="2.10684"
                           yFract="0.24962559"
                           z3="4.17493"
                           zFract="0.18789064"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01746"
                           xFract="0.00206872"
                           y3="0.01073"
                           yFract="0.00127133"
                           z3="6.38568"
                           zFract="0.28738434"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22374"
                           xFract="0.50044313"
                           y3="6.34577"
                           yFract="0.75186848"
                           z3="8.46276"
                           zFract="0.38086229"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00673"
                           xFract="-0.00079739"
                           y3="4.21847"
                           yFract="0.49981872"
                           z3="6.37262"
                           zFract="0.28679658"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.34161"
                           xFract="0.75137559"
                           y3="-0.00143"
                           yFract="-0.00016943"
                           z3="4.21764"
                           zFract="0.18981278"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1349"
                           xFract="0.25295024"
                           y3="4.29291"
                           yFract="0.50863863"
                           z3="8.35277"
                           zFract="0.37591224"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.33699"
                           xFract="0.7508282"
                           y3="6.35161"
                           yFract="0.75256043"
                           z3="6.3450"
                           zFract="0.28555356"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3385"
                           xFract="0.75100711"
                           y3="0.01228"
                           yFract="0.00145498"
                           z3="8.63979"
                           zFract="0.38882943"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.12281"
                           xFract="0.25151777"
                           y3="-0.11729"
                           yFract="-0.01389692"
                           z3="8.55615"
                           zFract="0.38506526"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.33353"
                           xFract="0.51345142"
                           y3="2.11182"
                           yFract="0.25021564"
                           z3="8.60871"
                           zFract="0.38743069"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.10435"
                           xFract="0.24933057"
                           y3="4.24799"
                           yFract="0.50331635"
                           z3="4.20297"
                           zFract="0.18915257"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.00002"
                           xFract="-0.00000237"
                           y3="6.3225"
                           yFract="0.74911137"
                           z3="4.24885"
                           zFract="0.19121737"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="-0.11446"
                           xFract="-0.01356161"
                           y3="2.0731"
                           yFract="0.24562796"
                           z3="8.60255"
                           zFract="0.38715347"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.34301"
                           xFract="0.75154147"
                           y3="2.06897"
                           yFract="0.24513863"
                           z3="6.38801"
                           zFract="0.2874892"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1199"
                           xFract="0.25117299"
                           y3="2.0798"
                           yFract="0.2464218"
                           z3="6.20429"
                           zFract="0.27922097"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.32981"
                           xFract="0.74997749"
                           y3="4.22717"
                           yFract="0.50084953"
                           z3="8.48655"
                           zFract="0.38193294"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.00672"
                           xFract="-0.00079621"
                           y3="2.11816"
                           yFract="0.25096682"
                           z3="4.21552"
                           zFract="0.18971737"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.22231"
                           xFract="0.5002737"
                           y3="6.33319"
                           yFract="0.75037796"
                           z3="4.24349"
                           zFract="0.19097615"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.24456"
                           xFract="0.50290995"
                           y3="0.03456"
                           yFract="0.00409479"
                           z3="6.42301"
                           zFract="0.28906436"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="8.42334"
                           xFract="0.99802607"
                           y3="6.36023"
                           yFract="0.75358175"
                           z3="8.47187"
                           zFract="0.38127228"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.08109"
                           xFract="0.00960782"
                           y3="2.12422"
                           yFract="0.25168483"
                           z3="6.27913"
                           zFract="0.28258911"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.09282"
                           xFract="0.24796445"
                           y3="8.43877"
                           yFract="0.99985427"
                           z3="6.15586"
                           zFract="0.2770414"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.00378"
                           xFract="0.00044787"
                           y3="8.37766"
                           yFract="0.99261374"
                           z3="4.25287"
                           zFract="0.19139829"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.0775"
                           xFract="0.00918246"
                           y3="0.04395"
                           yFract="0.00520735"
                           z3="8.47835"
                           zFract="0.38156391"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25101066"
                           y3="1.9465"
                           yFract="0.23062796"
                           z3="4.12234"
                           zFract="0.18552385"/>
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                           xFract="0.27143957"
                           y3="2.23516"
                           yFract="0.26482938"
                           z3="8.79628"
                           zFract="0.39587219"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49325829"
                           y3="2.15419"
                           yFract="0.25523578"
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                           zFract="0.27930558"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75272275"
                           y3="8.42145"
                           yFract="0.99780213"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.50153199"
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                           yFract="0.00905332"
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                           xFract="0.49408768"
                           y3="8.37687"
                           yFract="0.99252014"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.75115877"
                           y3="2.12704"
                           yFract="0.25201896"
                           z3="4.18683"
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                           xFract="0.74099408"
                           y3="2.10183"
                           yFract="0.24903199"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="0.00076303"
                           y3="6.32382"
                           yFract="0.74926777"
                           z3="6.3557"
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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"
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                           x3="2.11072"
                           xFract="0.25008531"
                           y3="4.21015"
                           yFract="0.49883294"
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                           xFract="0.0000"
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                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.99167417"
                           y3="4.28534"
                           yFract="0.50774171"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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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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                           xFract="0.25352725"
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                           z3="9.73451"
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                           yFract="0.2500"
                           z3="0.0000"
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                           y3="4.21351"
                           yFract="0.49923104"
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                           x3="2.12881"
                           xFract="0.25222867"
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                           yFract="-0.0013827"
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                           y3="6.35371"
                           yFract="0.75280924"
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                           y3="2.10712"
                           yFract="0.24965877"
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                           y3="0.01215"
                           yFract="0.00143957"
                           z3="6.38593"
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                           xFract="0.50092536"
                           y3="6.34335"
                           yFract="0.75158175"
                           z3="8.46387"
                           zFract="0.38091224"/>
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                           y3="4.21667"
                           yFract="0.49960545"
                           z3="6.37624"
                           zFract="0.2869595"/>
                     <atom elementType="Ni"
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.34173"
                           xFract="0.75138981"
                           y3="-0.00138"
                           yFract="-0.00016351"
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                           zFract="0.18976868"/>
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                           y3="4.2200"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="4.2200"
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                           z3="2.10979"
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
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                           y3="4.28852"
                           yFract="0.50811848"
                           z3="8.35133"
                           zFract="0.37584743"/>
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                           xFract="0.7500"
                           y3="2.1100"
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                           z3="2.10979"
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                           xFract="0.7508128"
                           y3="6.35085"
                           yFract="0.75247038"
                           z3="6.34503"
                           zFract="0.28555491"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           y3="2.1100"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.7500"
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                           y3="0.00966"
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                           z3="8.64018"
                           zFract="0.38884698"/>
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                           y3="0.0000"
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                           yFract="0.0000"
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                           xFract="0.24930687"
                           y3="4.24787"
                           yFract="0.50330213"
                           z3="4.20485"
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                           x3="0.00004"
                           xFract="0.00000474"
                           y3="6.32262"
                           yFract="0.74912559"
                           z3="4.2472"
                           zFract="0.19114311"/>
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                           y3="2.1100"
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                           zFract="0.09495005"/>
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                           y3="2.07492"
                           yFract="0.2458436"
                           z3="8.60167"
                           zFract="0.38711386"/>
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                           xFract="0.75158175"
                           y3="2.06899"
                           yFract="0.245141"
                           z3="6.38577"
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                           y3="6.3300"
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                           yFract="0.24671445"
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                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a81" order="S"/>
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                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
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                     <bond atomRefs2="a41 a81" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H 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="2.13815"
                           xFract="0.25333531"
                           y3="2.04836"
                           yFract="0.24269668"
                           z3="9.74499"
                           zFract="0.43856841"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.23995"
                           xFract="0.50236374"
                           y3="4.21341"
                           yFract="0.49921919"
                           z3="6.34936"
                           zFract="0.28574977"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1286"
                           xFract="0.25220379"
                           y3="-0.01002"
                           yFract="-0.0011872"
                           z3="4.17315"
                           zFract="0.18781053"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.33367"
                           xFract="0.75043483"
                           y3="4.22543"
                           yFract="0.50064336"
                           z3="4.23508"
                           zFract="0.19059766"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.11629"
                           xFract="0.25074526"
                           y3="6.35359"
                           yFract="0.75279502"
                           z3="6.35784"
                           zFract="0.28613141"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.23507"
                           xFract="0.50178555"
                           y3="2.10723"
                           yFract="0.2496718"
                           z3="4.17709"
                           zFract="0.18798785"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0179"
                           xFract="0.00212085"
                           y3="0.01266"
                           yFract="0.0015"
                           z3="6.38578"
                           zFract="0.28738884"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22915"
                           xFract="0.50108412"
                           y3="6.34265"
                           yFract="0.75149882"
                           z3="8.46409"
                           zFract="0.38092214"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00424"
                           xFract="-0.00050237"
                           y3="4.21561"
                           yFract="0.49947986"
                           z3="6.37726"
                           zFract="0.2870054"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.34171"
                           xFract="0.75138744"
                           y3="-0.00081"
                           yFract="-0.00009597"
                           z3="4.21638"
                           zFract="0.18975608"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.13515"
                           xFract="0.25297986"
                           y3="4.28317"
                           yFract="0.5074846"
                           z3="8.35335"
                           zFract="0.37593834"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.33686"
                           xFract="0.7508128"
                           y3="6.35108"
                           yFract="0.75249763"
                           z3="6.34694"
                           zFract="0.28564086"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.33904"
                           xFract="0.75107109"
                           y3="0.00927"
                           yFract="0.00109834"
                           z3="8.6400"
                           zFract="0.38883888"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.12215"
                           xFract="0.25143957"
                           y3="-0.11736"
                           yFract="-0.01390521"
                           z3="8.55656"
                           zFract="0.38508371"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.3217"
                           xFract="0.51204976"
                           y3="2.11257"
                           yFract="0.2503045"
                           z3="8.60911"
                           zFract="0.38744869"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.10451"
                           xFract="0.24934953"
                           y3="4.24774"
                           yFract="0.50328673"
                           z3="4.20671"
                           zFract="0.18932088"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00058"
                           xFract="0.00006872"
                           y3="6.32309"
                           yFract="0.74918128"
                           z3="4.24721"
                           zFract="0.19114356"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="-0.11502"
                           xFract="-0.01362796"
                           y3="2.07455"
                           yFract="0.24579976"
                           z3="8.60175"
                           zFract="0.38711746"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.34345"
                           xFract="0.7515936"
                           y3="2.06909"
                           yFract="0.24515284"
                           z3="6.3853"
                           zFract="0.28736724"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.11967"
                           xFract="0.25114573"
                           y3="2.08338"
                           yFract="0.24684597"
                           z3="6.2063"
                           zFract="0.27931143"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.32873"
                           xFract="0.74984953"
                           y3="4.23218"
                           yFract="0.50144313"
                           z3="8.4857"
                           zFract="0.38189469"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.00729"
                           xFract="-0.00086374"
                           y3="2.11765"
                           yFract="0.2509064"
                           z3="4.21752"
                           zFract="0.18980738"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.22287"
                           xFract="0.50034005"
                           y3="6.33292"
                           yFract="0.75034597"
                           z3="4.24323"
                           zFract="0.19096445"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.24457"
                           xFract="0.50291114"
                           y3="0.03562"
                           yFract="0.00422038"
                           z3="6.42249"
                           zFract="0.28904095"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="8.41855"
                           xFract="0.99745853"
                           y3="6.3607"
                           yFract="0.75363744"
                           z3="8.47156"
                           zFract="0.38125833"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="0.07751"
                           xFract="0.00918365"
                           y3="2.12498"
                           yFract="0.25177488"
                           z3="6.27808"
                           zFract="0.28254185"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.09281"
                           xFract="0.24796327"
                           y3="8.43305"
                           yFract="0.99917654"
                           z3="6.15631"
                           zFract="0.27706166"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.00386"
                           xFract="0.00045735"
                           y3="8.37779"
                           yFract="0.99262915"
                           z3="4.25231"
                           zFract="0.19137309"/>
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                           xFract="0.00916706"
                           y3="0.04229"
                           yFract="0.00501066"
                           z3="8.47815"
                           zFract="0.38155491"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25098341"
                           y3="1.94655"
                           yFract="0.23063389"
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                           xFract="0.27188507"
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                           z3="8.79404"
                           zFract="0.39577138"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           xFract="0.49358768"
                           y3="2.15418"
                           yFract="0.2552346"
                           z3="6.20499"
                           zFract="0.27925248"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75266825"
                           y3="8.42237"
                           yFract="0.99791114"
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                           zFract="0.28090864"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50154384"
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                           yFract="0.0091481"
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                           xFract="0.49401303"
                           y3="8.37749"
                           yFract="0.9925936"
                           z3="8.50798"
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                     <atom elementType="O"
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                           x3="6.3300"
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H 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="H"
                           id="a1"
                           x3="2.13725"
                           xFract="0.25322867"
                           y3="2.04805"
                           yFract="0.24265995"
                           z3="9.75079"
                           zFract="0.43882943"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.23964"
                           xFract="0.50232701"
                           y3="4.21335"
                           yFract="0.49921209"
                           z3="6.34954"
                           zFract="0.28575788"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.12848"
                           xFract="0.25218957"
                           y3="-0.00911"
                           yFract="-0.00107938"
                           z3="4.17364"
                           zFract="0.18783258"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.33331"
                           xFract="0.75039218"
                           y3="4.22528"
                           yFract="0.50062559"
                           z3="4.23474"
                           zFract="0.19058236"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.11629"
                           xFract="0.25074526"
                           y3="6.35352"
                           yFract="0.75278673"
                           z3="6.35685"
                           zFract="0.28608686"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.23472"
                           xFract="0.50174408"
                           y3="2.10729"
                           yFract="0.24967891"
                           z3="4.17796"
                           zFract="0.188027"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01814"
                           xFract="0.00214929"
                           y3="0.01295"
                           yFract="0.00153436"
                           z3="6.38569"
                           zFract="0.28738479"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2299"
                           xFract="0.50117299"
                           y3="6.34226"
                           yFract="0.75145261"
                           z3="8.46421"
                           zFract="0.38092754"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00357"
                           xFract="-0.00042299"
                           y3="4.21502"
                           yFract="0.49940995"
                           z3="6.37783"
                           zFract="0.28703105"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3417"
                           xFract="0.75138626"
                           y3="-0.00049"
                           yFract="-0.00005806"
                           z3="4.21623"
                           zFract="0.18974932"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.13551"
                           xFract="0.25302251"
                           y3="4.28021"
                           yFract="0.50713389"
                           z3="8.35447"
                           zFract="0.37598875"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.33686"
                           xFract="0.7508128"
                           y3="6.3512"
                           yFract="0.75251185"
                           z3="6.3480"
                           zFract="0.28568857"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.33907"
                           xFract="0.75107464"
                           y3="0.00905"
                           yFract="0.00107227"
                           z3="8.6399"
                           zFract="0.38883438"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.12252"
                           xFract="0.25148341"
                           y3="-0.11659"
                           yFract="-0.01381398"
                           z3="8.55659"
                           zFract="0.38508506"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.31701"
                           xFract="0.51149408"
                           y3="2.11291"
                           yFract="0.25034479"
                           z3="8.61177"
                           zFract="0.38756841"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.10471"
                           xFract="0.24937322"
                           y3="4.24766"
                           yFract="0.50327725"
                           z3="4.20774"
                           zFract="0.18936724"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00089"
                           xFract="0.00010545"
                           y3="6.32335"
                           yFract="0.74921209"
                           z3="4.24721"
                           zFract="0.19114356"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="-0.11409"
                           xFract="-0.01351777"
                           y3="2.07435"
                           yFract="0.24577607"
                           z3="8.60179"
                           zFract="0.38711926"/>
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                           id="a32"
                           x3="6.3435"
                           xFract="0.75159953"
                           y3="2.06915"
                           yFract="0.24515995"
                           z3="6.38503"
                           zFract="0.28735509"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.12001"
                           xFract="0.25118602"
                           y3="2.08399"
                           yFract="0.24691825"
                           z3="6.2079"
                           zFract="0.27938344"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.32872"
                           xFract="0.74984834"
                           y3="4.23308"
                           yFract="0.50154976"
                           z3="8.48573"
                           zFract="0.38189604"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.00704"
                           xFract="-0.00083412"
                           y3="2.11744"
                           yFract="0.25088152"
                           z3="4.21812"
                           zFract="0.18983438"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a39"
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                           xFract="0.50033886"
                           y3="6.33309"
                           yFract="0.75036611"
                           z3="4.2434"
                           zFract="0.1909721"/>
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                           x3="4.24457"
                           xFract="0.50291114"
                           y3="0.03581"
                           yFract="0.00424289"
                           z3="6.42221"
                           zFract="0.28902835"/>
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                           id="a41"
                           x3="8.41847"
                           xFract="0.99744905"
                           y3="6.36071"
                           yFract="0.75363863"
                           z3="8.47191"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00912441"
                           y3="2.12517"
                           yFract="0.25179739"
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                           zFract="0.2825423"/>
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                           xFract="0.2500"
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                           yFract="0.0000"
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                           xFract="0.24796209"
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                           yFract="0.99898104"
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                           xFract="0.0000"
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                           yFract="0.0000"
                           z3="0.0000"
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                     <bond atomRefs2="a35 a53" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.27">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="2.13708"
                           xFract="0.25320853"
                           y3="2.04831"
                           yFract="0.24269076"
                           z3="9.75175"
                           zFract="0.43887264"/>
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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="4.23952"
                           xFract="0.5023128"
                           y3="4.21334"
                           yFract="0.4992109"
                           z3="6.34963"
                           zFract="0.28576193"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.12844"
                           xFract="0.25218483"
                           y3="-0.00883"
                           yFract="-0.00104621"
                           z3="4.17385"
                           zFract="0.18784203"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.33314"
                           xFract="0.75037204"
                           y3="4.22523"
                           yFract="0.50061967"
                           z3="4.23459"
                           zFract="0.19057561"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.11629"
                           xFract="0.25074526"
                           y3="6.35347"
                           yFract="0.75278081"
                           z3="6.35644"
                           zFract="0.28606841"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.23455"
                           xFract="0.50172393"
                           y3="2.10731"
                           yFract="0.24968128"
                           z3="4.17836"
                           zFract="0.188045"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01825"
                           xFract="0.00216232"
                           y3="0.01307"
                           yFract="0.00154858"
                           z3="6.38565"
                           zFract="0.28738299"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23024"
                           xFract="0.50121327"
                           y3="6.34209"
                           yFract="0.75143246"
                           z3="8.46426"
                           zFract="0.38092979"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00329"
                           xFract="-0.00038981"
                           y3="4.21478"
                           yFract="0.49938152"
                           z3="6.37809"
                           zFract="0.28704275"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.34169"
                           xFract="0.75138507"
                           y3="-0.00034"
                           yFract="-0.00004028"
                           z3="4.21616"
                           zFract="0.18974617"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.13567"
                           xFract="0.25304147"
                           y3="4.27904"
                           yFract="0.50699526"
                           z3="8.35502"
                           zFract="0.3760135"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.33687"
                           xFract="0.75081398"
                           y3="6.35128"
                           yFract="0.75252133"
                           z3="6.34848"
                           zFract="0.28571017"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.33908"
                           xFract="0.75107583"
                           y3="0.00899"
                           yFract="0.00106517"
                           z3="8.63984"
                           zFract="0.38883168"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.12269"
                           xFract="0.25150355"
                           y3="-0.11619"
                           yFract="-0.01376659"
                           z3="8.55662"
                           zFract="0.38508641"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.31521"
                           xFract="0.51128081"
                           y3="2.11307"
                           yFract="0.25036374"
                           z3="8.6131"
                           zFract="0.38762826"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.10481"
                           xFract="0.24938507"
                           y3="4.24762"
                           yFract="0.50327251"
                           z3="4.20823"
                           zFract="0.18938929"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00102"
                           xFract="0.00012085"
                           y3="6.32348"
                           yFract="0.74922749"
                           z3="4.24723"
                           zFract="0.19114446"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="-0.11364"
                           xFract="-0.01346445"
                           y3="2.07421"
                           yFract="0.24575948"
                           z3="8.60183"
                           zFract="0.38712106"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3435"
                           xFract="0.75159953"
                           y3="2.0692"
                           yFract="0.24516588"
                           z3="6.38496"
                           zFract="0.28735194"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.12016"
                           xFract="0.25120379"
                           y3="2.08424"
                           yFract="0.24694787"
                           z3="6.20865"
                           zFract="0.27941719"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3287"
                           xFract="0.74984597"
                           y3="4.23346"
                           yFract="0.50159479"
                           z3="8.48573"
                           zFract="0.38189604"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.00691"
                           xFract="-0.00081872"
                           y3="2.11735"
                           yFract="0.25087085"
                           z3="4.2184"
                           zFract="0.18984698"/>
                     <atom elementType="Zn"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a39"
                           x3="4.22285"
                           xFract="0.50033768"
                           y3="6.3332"
                           yFract="0.75037915"
                           z3="4.24347"
                           zFract="0.19097525"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2446"
                           xFract="0.50291469"
                           y3="0.03591"
                           yFract="0.00425474"
                           z3="6.42207"
                           zFract="0.28902205"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="8.41848"
                           xFract="0.99745024"
                           y3="6.36073"
                           yFract="0.753641"
                           z3="8.47207"
                           zFract="0.38128128"/>
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                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.07688"
                           xFract="0.009109"
                           y3="2.12525"
                           yFract="0.25180687"
                           z3="6.27811"
                           zFract="0.2825432"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.09279"
                           xFract="0.2479609"
                           y3="8.43071"
                           yFract="0.99889929"
                           z3="6.15605"
                           zFract="0.27704995"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.00362"
                           xFract="0.00042891"
                           y3="8.37839"
                           yFract="0.99270024"
                           z3="4.25227"
                           zFract="0.19137129"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="0.00935545"
                           y3="0.04187"
                           yFract="0.0049609"
                           z3="8.47817"
                           zFract="0.38155581"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25105806"
                           y3="1.94614"
                           yFract="0.23058531"
                           z3="4.11899"
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                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a28 a65" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a63" order="S"/>
                     <bond atomRefs2="a29 a62" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a50" order="S"/>
                     <bond atomRefs2="a30 a44" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a52" order="S"/>
                     <bond atomRefs2="a31 a68" order="S"/>
                     <bond atomRefs2="a31 a48" order="S"/>
                     <bond atomRefs2="a32 a60" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a81" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.29">
                  <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="H"
                           id="a1"
                           x3="2.13557"
                           xFract="0.25302962"
                           y3="2.05061"
                           yFract="0.24296327"
                           z3="9.76045"
                           zFract="0.43926418"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.23845"
                           xFract="0.50218602"
                           y3="4.21326"
                           yFract="0.49920142"
                           z3="6.35043"
                           zFract="0.28579793"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.12806"
                           xFract="0.25213981"
                           y3="-0.00626"
                           yFract="-0.00074171"
                           z3="4.17577"
                           zFract="0.18792844"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.33165"
                           xFract="0.7501955"
                           y3="4.22478"
                           yFract="0.50056635"
                           z3="4.23327"
                           zFract="0.1905162"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.11635"
                           xFract="0.25075237"
                           y3="6.35302"
                           yFract="0.75272749"
                           z3="6.35269"
                           zFract="0.28589964"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.23306"
                           xFract="0.50154739"
                           y3="2.10757"
                           yFract="0.24971209"
                           z3="4.18201"
                           zFract="0.18820927"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01931"
                           xFract="0.00228791"
                           y3="0.0142"
                           yFract="0.00168246"
                           z3="6.38533"
                           zFract="0.28736859"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23336"
                           xFract="0.50158294"
                           y3="6.34063"
                           yFract="0.75125948"
                           z3="8.46471"
                           zFract="0.38095005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.0008"
                           xFract="-0.00009479"
                           y3="4.2126"
                           yFract="0.49912322"
                           z3="6.38044"
                           zFract="0.28714851"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.34162"
                           xFract="0.75137678"
                           y3="0.0010"
                           yFract="0.00011848"
                           z3="4.21551"
                           zFract="0.18971692"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.13715"
                           xFract="0.25321682"
                           y3="4.2685"
                           yFract="0.50574645"
                           z3="8.35993"
                           zFract="0.37623447"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.33703"
                           xFract="0.75083294"
                           y3="6.35198"
                           yFract="0.75260427"
                           z3="6.35276"
                           zFract="0.28590279"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.33916"
                           xFract="0.75108531"
                           y3="0.00847"
                           yFract="0.00100355"
                           z3="8.63934"
                           zFract="0.38880918"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.12422"
                           xFract="0.25168483"
                           y3="-0.11261"
                           yFract="-0.01334242"
                           z3="8.55689"
                           zFract="0.38509856"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2990"
                           xFract="0.50936019"
                           y3="2.11442"
                           yFract="0.2505237"
                           z3="8.62509"
                           zFract="0.38816787"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.10575"
                           xFract="0.24949645"
                           y3="4.24719"
                           yFract="0.50322156"
                           z3="4.2127"
                           zFract="0.18959046"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00218"
                           xFract="0.00025829"
                           y3="6.32459"
                           yFract="0.749359"
                           z3="4.24732"
                           zFract="0.19114851"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="-0.10962"
                           xFract="-0.01298815"
                           y3="2.07302"
                           yFract="0.24561848"
                           z3="8.60215"
                           zFract="0.38713546"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.34347"
                           xFract="0.75159597"
                           y3="2.06963"
                           yFract="0.24521682"
                           z3="6.38434"
                           zFract="0.28732403"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1215"
                           xFract="0.25136256"
                           y3="2.08641"
                           yFract="0.24720498"
                           z3="6.21538"
                           zFract="0.27972007"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.32852"
                           xFract="0.74982464"
                           y3="4.23681"
                           yFract="0.50199171"
                           z3="8.48572"
                           zFract="0.38189559"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.00579"
                           xFract="-0.00068602"
                           y3="2.11648"
                           yFract="0.25076777"
                           z3="4.22097"
                           zFract="0.18996265"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.22278"
                           xFract="0.50032938"
                           y3="6.33414"
                           yFract="0.75049052"
                           z3="4.24417"
                           zFract="0.19100675"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2448"
                           xFract="0.50293839"
                           y3="0.03682"
                           yFract="0.00436256"
                           z3="6.42084"
                           zFract="0.2889667"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="8.41854"
                           xFract="0.99745735"
                           y3="6.36088"
                           yFract="0.75365877"
                           z3="8.47357"
                           zFract="0.38134878"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.07574"
                           xFract="0.00897393"
                           y3="2.12601"
                           yFract="0.25189692"
                           z3="6.27829"
                           zFract="0.28255131"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.09269"
                           xFract="0.24794905"
                           y3="8.4245"
                           yFract="0.99816351"
                           z3="6.15525"
                           zFract="0.27701395"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
                           x3="0.00289"
                           xFract="0.00034242"
                           y3="8.38038"
                           yFract="0.99293602"
                           z3="4.25217"
                           zFract="0.19136679"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.0841"
                           xFract="0.00996445"
                           y3="0.04077"
                           yFract="0.00483057"
                           z3="8.47826"
                           zFract="0.38155986"/>
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                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25128555"
                           y3="1.94525"
                           yFract="0.23047986"
                           z3="4.11839"
                           zFract="0.18534608"/>
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                           xFract="0.27197156"
                           y3="2.23506"
                           yFract="0.26481754"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           xFract="0.49373104"
                           y3="2.15492"
                           yFract="0.25532227"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           yFract="0.99810782"
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                           yFract="0.0000"
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                     <bond atomRefs2="a35 a53" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.30">
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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>
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                  <atomArray>
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                           xFract="0.25305687"
                           y3="2.05026"
                           yFract="0.2429218"
                           z3="9.75911"
                           zFract="0.43920387"/>
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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="4.23861"
                           xFract="0.50220498"
                           y3="4.21327"
                           yFract="0.49920261"
                           z3="6.35031"
                           zFract="0.28579253"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.12812"
                           xFract="0.25214692"
                           y3="-0.00665"
                           yFract="-0.00078791"
                           z3="4.17547"
                           zFract="0.18791494"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.33188"
                           xFract="0.75022275"
                           y3="4.22485"
                           yFract="0.50057464"
                           z3="4.23347"
                           zFract="0.1905252"/>
                     <atom elementType="Ni"
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                           x3="2.11634"
                           xFract="0.25075118"
                           y3="6.35309"
                           yFract="0.75273578"
                           z3="6.35327"
                           zFract="0.28592574"/>
                     <atom elementType="Ni"
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                           x3="4.23329"
                           xFract="0.50157464"
                           y3="2.10753"
                           yFract="0.24970735"
                           z3="4.18145"
                           zFract="0.18818407"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01914"
                           xFract="0.00226777"
                           y3="0.01403"
                           yFract="0.00166232"
                           z3="6.38538"
                           zFract="0.28737084"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23288"
                           xFract="0.50152607"
                           y3="6.34085"
                           yFract="0.75128555"
                           z3="8.46464"
                           zFract="0.38094689"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00118"
                           xFract="-0.00013981"
                           y3="4.21293"
                           yFract="0.49916232"
                           z3="6.38008"
                           zFract="0.28713231"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.34163"
                           xFract="0.75137796"
                           y3="0.00079"
                           yFract="0.0000936"
                           z3="4.21561"
                           zFract="0.18972142"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.13692"
                           xFract="0.25318957"
                           y3="4.27012"
                           yFract="0.50593839"
                           z3="8.35918"
                           zFract="0.37620072"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3370"
                           xFract="0.75082938"
                           y3="6.35187"
                           yFract="0.75259123"
                           z3="6.35211"
                           zFract="0.28587354"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a22"
                           x3="6.33914"
                           xFract="0.75108294"
                           y3="0.00855"
                           yFract="0.00101303"
                           z3="8.63942"
                           zFract="0.38881278"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a24"
                           x3="2.12399"
                           xFract="0.25165758"
                           y3="-0.11316"
                           yFract="-0.01340758"
                           z3="8.55685"
                           zFract="0.38509676"/>
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                           id="a25"
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                           xFract="0.50965521"
                           y3="2.11421"
                           yFract="0.25049882"
                           z3="8.62325"
                           zFract="0.38808506"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a28"
                           x3="2.10561"
                           xFract="0.24947986"
                           y3="4.24725"
                           yFract="0.50322867"
                           z3="4.21202"
                           zFract="0.18955986"/>
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                           id="a29"
                           x3="0.0020"
                           xFract="0.00023697"
                           y3="6.32442"
                           yFract="0.74933886"
                           z3="4.24731"
                           zFract="0.19114806"/>
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                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a31"
                           x3="-0.11024"
                           xFract="-0.01306161"
                           y3="2.07321"
                           yFract="0.245641"
                           z3="8.6021"
                           zFract="0.38713321"/>
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                           id="a32"
                           x3="6.34348"
                           xFract="0.75159716"
                           y3="2.06957"
                           yFract="0.24520972"
                           z3="6.38444"
                           zFract="0.28732853"/>
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                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.12129"
                           xFract="0.25133768"
                           y3="2.08607"
                           yFract="0.24716469"
                           z3="6.21435"
                           zFract="0.27967372"/>
                     <atom elementType="Zn"
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                           x3="6.32854"
                           xFract="0.74982701"
                           y3="4.23629"
                           yFract="0.50193009"
                           z3="8.48572"
                           zFract="0.38189559"/>
                     <atom elementType="Zn"
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                           xFract="-0.00070616"
                           y3="2.11662"
                           yFract="0.25078436"
                           z3="4.22058"
                           zFract="0.18994509"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50033057"
                           y3="6.33399"
                           yFract="0.75047275"
                           z3="4.24407"
                           zFract="0.19100225"/>
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                           xFract="0.50293483"
                           y3="0.03668"
                           yFract="0.00434597"
                           z3="6.42103"
                           zFract="0.28897525"/>
                     <atom elementType="Zn"
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                           x3="8.41853"
                           xFract="0.99745616"
                           y3="6.36085"
                           yFract="0.75365521"
                           z3="8.47334"
                           zFract="0.38133843"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                     <bond atomRefs2="a17 a54" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
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                     <bond atomRefs2="a19 a54" order="S"/>
                     <bond atomRefs2="a19 a57" order="S"/>
                     <bond atomRefs2="a19 a44" order="S"/>
                     <bond atomRefs2="a20 a76" order="S"/>
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                     <bond atomRefs2="a20 a56" order="S"/>
                     <bond atomRefs2="a20 a59" order="S"/>
                     <bond atomRefs2="a20 a49" order="S"/>
                     <bond atomRefs2="a21 a79" order="S"/>
                     <bond atomRefs2="a21 a74" order="S"/>
                     <bond atomRefs2="a21 a72" order="S"/>
                     <bond atomRefs2="a21 a80" order="S"/>
                     <bond atomRefs2="a22 a61" order="S"/>
                     <bond atomRefs2="a23 a59" order="S"/>
                     <bond atomRefs2="a23 a54" order="S"/>
                     <bond atomRefs2="a23 a56" order="S"/>
                     <bond atomRefs2="a24 a48" order="S"/>
                     <bond atomRefs2="a25 a61" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a44" order="S"/>
                     <bond atomRefs2="a26 a46" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a27 a66" order="S"/>
                     <bond atomRefs2="a27 a62" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a27 a42" order="S"/>
                     <bond atomRefs2="a28 a65" order="S"/>
                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a63" order="S"/>
                     <bond atomRefs2="a29 a62" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a50" order="S"/>
                     <bond atomRefs2="a30 a44" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a52" order="S"/>
                     <bond atomRefs2="a31 a48" order="S"/>
                     <bond atomRefs2="a31 a68" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a32 a60" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a81" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.32">
                  <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="H"
                           id="a1"
                           x3="2.13306"
                           xFract="0.25273223"
                           y3="2.05083"
                           yFract="0.24298934"
                           z3="9.77337"
                           zFract="0.43984563"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.23883"
                           xFract="0.50223104"
                           y3="4.21373"
                           yFract="0.49925711"
                           z3="6.35066"
                           zFract="0.28580828"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.12819"
                           xFract="0.25215521"
                           y3="-0.00805"
                           yFract="-0.00095379"
                           z3="4.17573"
                           zFract="0.18792664"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3315"
                           xFract="0.75017773"
                           y3="4.22512"
                           yFract="0.50060664"
                           z3="4.23309"
                           zFract="0.1905081"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1163"
                           xFract="0.25074645"
                           y3="6.3525"
                           yFract="0.75266588"
                           z3="6.35321"
                           zFract="0.28592304"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.23244"
                           xFract="0.50147393"
                           y3="2.10761"
                           yFract="0.24971682"
                           z3="4.18261"
                           zFract="0.18823627"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01967"
                           xFract="0.00233057"
                           y3="0.0140"
                           yFract="0.00165877"
                           z3="6.38539"
                           zFract="0.28737129"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23362"
                           xFract="0.50161374"
                           y3="6.34105"
                           yFract="0.75130924"
                           z3="8.46458"
                           zFract="0.38094419"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00097"
                           xFract="-0.00011493"
                           y3="4.21275"
                           yFract="0.499141"
                           z3="6.3807"
                           zFract="0.28716022"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.34149"
                           xFract="0.75136137"
                           y3="0.00131"
                           yFract="0.00015521"
                           z3="4.21548"
                           zFract="0.18971557"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.13748"
                           xFract="0.25325592"
                           y3="4.26914"
                           yFract="0.50582227"
                           z3="8.36232"
                           zFract="0.37634203"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.33747"
                           xFract="0.75088507"
                           y3="6.35263"
                           yFract="0.75268128"
                           z3="6.3535"
                           zFract="0.28593609"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.33906"
                           xFract="0.75107346"
                           y3="0.00949"
                           yFract="0.00112441"
                           z3="8.63903"
                           zFract="0.38879523"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.12477"
                           xFract="0.25175"
                           y3="-0.11096"
                           yFract="-0.01314692"
                           z3="8.55727"
                           zFract="0.38511566"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.30159"
                           xFract="0.50966706"
                           y3="2.11427"
                           yFract="0.25050592"
                           z3="8.63143"
                           zFract="0.3884532"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.10626"
                           xFract="0.24955687"
                           y3="4.24679"
                           yFract="0.50317417"
                           z3="4.21413"
                           zFract="0.18965482"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00225"
                           xFract="0.00026659"
                           y3="6.32482"
                           yFract="0.74938626"
                           z3="4.24776"
                           zFract="0.19116832"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="-0.10843"
                           xFract="-0.01284716"
                           y3="2.07175"
                           yFract="0.24546801"
                           z3="8.60264"
                           zFract="0.38715752"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.34283"
                           xFract="0.75152014"
                           y3="2.07023"
                           yFract="0.24528791"
                           z3="6.38547"
                           zFract="0.28737489"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.12183"
                           xFract="0.25140166"
                           y3="2.08583"
                           yFract="0.24713626"
                           z3="6.21723"
                           zFract="0.27980333"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.32836"
                           xFract="0.74980569"
                           y3="4.23647"
                           yFract="0.50195142"
                           z3="8.48542"
                           zFract="0.38188209"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.00526"
                           xFract="-0.00062322"
                           y3="2.11634"
                           yFract="0.25075118"
                           z3="4.22175"
                           zFract="0.18999775"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.22271"
                           xFract="0.50032109"
                           y3="6.33487"
                           yFract="0.75057701"
                           z3="4.24443"
                           zFract="0.19101845"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.24534"
                           xFract="0.50300237"
                           y3="0.03737"
                           yFract="0.00442773"
                           z3="6.42051"
                           zFract="0.28895185"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="8.41988"
                           xFract="0.99761611"
                           y3="6.36114"
                           yFract="0.75368957"
                           z3="8.47416"
                           zFract="0.38137534"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.07756"
                           xFract="0.00918957"
                           y3="2.12615"
                           yFract="0.25191351"
                           z3="6.27902"
                           zFract="0.28258416"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.09259"
                           xFract="0.2479372"
                           y3="8.42428"
                           yFract="0.99813744"
                           z3="6.15485"
                           zFract="0.27699595"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.00256"
                           xFract="0.00030332"
                           y3="8.38201"
                           yFract="0.99312915"
                           z3="4.25216"
                           zFract="0.19136634"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.08781"
                           xFract="0.01040403"
                           y3="0.04079"
                           yFract="0.00483294"
                           z3="8.47832"
                           zFract="0.38156256"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25142062"
                           y3="1.94581"
                           yFract="0.23054621"
                           z3="4.12023"
                           zFract="0.18542889"/>
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                           xFract="0.27170853"
                           y3="2.23627"
                           yFract="0.2649609"
                           z3="8.83123"
                           zFract="0.39744509"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49360545"
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                           yFract="0.25534597"
                           z3="6.21022"
                           zFract="0.27948785"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.75287441"
                           y3="8.42428"
                           yFract="0.99813744"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.50167891"
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                           yFract="0.00844194"
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                           xFract="0.49306635"
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                           yFract="0.99199052"
                           z3="8.50889"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.75106161"
                           y3="2.12984"
                           yFract="0.25235071"
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                           zFract="0.18862241"/>
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                           xFract="0.74254265"
                           y3="2.09372"
                           yFract="0.24807109"
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                           zFract="0.38325518"/>
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="0.00090403"
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                           yFract="0.74939929"
                           z3="6.36163"
                           zFract="0.28630198"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
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                           x3="2.11063"
                           xFract="0.25007464"
                           y3="4.2113"
                           yFract="0.49896919"
                           z3="6.30014"
                           zFract="0.28353465"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.33">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.25224526"
                           y3="2.05169"
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                           z3="9.79474"
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                           yFract="0.2500"
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                           y3="4.21442"
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                           y3="-0.01015"
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                           yFract="0.50065403"
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                           yFract="0.7525628"
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                           y3="2.10773"
                           yFract="0.24973104"
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                           y3="0.01395"
                           yFract="0.00165284"
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                           y3="6.34134"
                           yFract="0.7513436"
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                           yFract="0.49910782"
                           z3="6.38163"
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.75133768"
                           y3="0.00209"
                           yFract="0.00024763"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="4.2200"
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                           xFract="0.0000"
                           y3="6.3300"
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                           z3="0.0000"
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                           y3="4.26768"
                           yFract="0.50564929"
                           z3="8.36702"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                           xFract="0.75096919"
                           y3="6.35376"
                           yFract="0.75281517"
                           z3="6.35558"
                           zFract="0.2860297"/>
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                           y3="0.0000"
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                           z3="0.0000"
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                           yFract="0.7500"
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                           y3="0.0000"
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                           yFract="0.0000"
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                           y3="4.24609"
                           yFract="0.50309123"
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                           xFract="0.00031043"
                           y3="6.32544"
                           yFract="0.74945972"
                           z3="4.24844"
                           zFract="0.19119892"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
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                           y3="2.06955"
                           yFract="0.24520735"
                           z3="8.60345"
                           zFract="0.38719397"/>
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                           xFract="0.75140521"
                           y3="2.07122"
                           yFract="0.24540521"
                           z3="6.38701"
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                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.0000"/>
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                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
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                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
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                     <bond atomRefs2="a39 a72" order="S"/>
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                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.35">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.10429"
                           xFract="0.24932346"
                           y3="2.05683"
                           yFract="0.24370024"
                           z3="9.92302"
                           zFract="0.44658056"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.24115"
                           xFract="0.50250592"
                           y3="4.21853"
                           yFract="0.49982583"
                           z3="6.3544"
                           zFract="0.2859766"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.12897"
                           xFract="0.25224763"
                           y3="-0.02276"
                           yFract="-0.00269668"
                           z3="4.1784"
                           zFract="0.1880468"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.32754"
                           xFract="0.74970853"
                           y3="4.22793"
                           yFract="0.50093957"
                           z3="4.22905"
                           zFract="0.19032628"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.11587"
                           xFract="0.2506955"
                           y3="6.34637"
                           yFract="0.75193957"
                           z3="6.3526"
                           zFract="0.28589559"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.22359"
                           xFract="0.50042536"
                           y3="2.10845"
                           yFract="0.24981635"
                           z3="4.1948"
                           zFract="0.18878488"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.02515"
                           xFract="0.00297986"
                           y3="0.01368"
                           yFract="0.00162085"
                           z3="6.38548"
                           zFract="0.28737534"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.24134"
                           xFract="0.50252844"
                           y3="6.34312"
                           yFract="0.7515545"
                           z3="8.46397"
                           zFract="0.38091674"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00123"
                           xFract="0.00014573"
                           y3="4.2108"
                           yFract="0.49890995"
                           z3="6.38722"
                           zFract="0.28745365"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.34008"
                           xFract="0.75119431"
                           y3="0.00678"
                           yFract="0.00080332"
                           z3="4.21409"
                           zFract="0.18965302"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.14336"
                           xFract="0.25395261"
                           y3="4.25887"
                           yFract="0.50460545"
                           z3="8.39527"
                           zFract="0.37782493"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.34242"
                           xFract="0.75147156"
                           y3="6.36058"
                           yFract="0.75362322"
                           z3="6.3681"
                           zFract="0.28659316"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.33821"
                           xFract="0.75097275"
                           y3="0.01936"
                           yFract="0.00229384"
                           z3="8.63493"
                           zFract="0.38861071"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.13302"
                           xFract="0.25272749"
                           y3="-0.08786"
                           yFract="-0.01040995"
                           z3="8.56173"
                           zFract="0.38531638"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.30258"
                           xFract="0.50978436"
                           y3="2.11496"
                           yFract="0.25058768"
                           z3="8.71734"
                           zFract="0.39231953"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.11308"
                           xFract="0.25036493"
                           y3="4.24188"
                           yFract="0.50259242"
                           z3="4.23627"
                           zFract="0.19065122"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00483"
                           xFract="0.00057227"
                           y3="6.32911"
                           yFract="0.74989455"
                           z3="4.25254"
                           zFract="0.19138344"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="-0.0894"
                           xFract="-0.01059242"
                           y3="2.05641"
                           yFract="0.24365047"
                           z3="8.60831"
                           zFract="0.38741269"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.33602"
                           xFract="0.75071327"
                           y3="2.07719"
                           yFract="0.24611256"
                           z3="6.39628"
                           zFract="0.28786139"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.12751"
                           xFract="0.25207464"
                           y3="2.0833"
                           yFract="0.24683649"
                           z3="6.2475"
                           zFract="0.28116562"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.32642"
                           xFract="0.74957583"
                           y3="4.23835"
                           yFract="0.50217417"
                           z3="8.48219"
                           zFract="0.38173672"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.00207"
                           xFract="0.00024526"
                           y3="2.11349"
                           yFract="0.25041351"
                           z3="4.23408"
                           zFract="0.19055266"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.22189"
                           xFract="0.50022393"
                           y3="6.34407"
                           yFract="0.75166706"
                           z3="4.24825"
                           zFract="0.19119037"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.25137"
                           xFract="0.50371682"
                           y3="0.04457"
                           yFract="0.00528081"
                           z3="6.41503"
                           zFract="0.28870522"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="8.43401"
                           xFract="0.99929028"
                           y3="6.36418"
                           yFract="0.75404976"
                           z3="8.48282"
                           zFract="0.38176508"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.09478"
                           xFract="0.01122986"
                           y3="2.12876"
                           yFract="0.25222275"
                           z3="6.28695"
                           zFract="0.28294104"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.09135"
                           xFract="0.24779028"
                           y3="8.41203"
                           yFract="0.99668602"
                           z3="6.14929"
                           zFract="0.27674572"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
                           x3="-0.00205"
                           xFract="-0.00024289"
                           y3="8.40235"
                           yFract="0.9955391"
                           z3="4.25194"
                           zFract="0.19135644"/>
                     <atom elementType="O"
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                           x3="0.1351"
                           xFract="0.01600711"
                           y3="0.03917"
                           yFract="0.004641"
                           z3="8.47918"
                           zFract="0.38160126"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25320261"
                           y3="1.95024"
                           yFract="0.23107109"
                           z3="4.13856"
                           zFract="0.18625383"/>
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                           xFract="0.2689064"
                           y3="2.24662"
                           yFract="0.2661872"
                           z3="8.97671"
                           zFract="0.40399235"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.15626"
                           xFract="0.49244787"
                           y3="2.15812"
                           yFract="0.25570142"
                           z3="6.2433"
                           zFract="0.2809766"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75370616"
                           y3="8.42893"
                           yFract="0.99868839"
                           z3="6.23854"
                           zFract="0.28076238"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50204265"
                           y3="0.04695"
                           yFract="0.0055628"
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                     <bond atomRefs2="a36 a81" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.37">
                  <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="H"
                           id="a1"
                           x3="2.09503"
                           xFract="0.2482263"
                           y3="2.06567"
                           yFract="0.24474763"
                           z3="9.9826"
                           zFract="0.44926193"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.24205"
                           xFract="0.50261256"
                           y3="4.21976"
                           yFract="0.49997156"
                           z3="6.3583"
                           zFract="0.28615212"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.12542"
                           xFract="0.25182701"
                           y3="-0.00841"
                           yFract="-0.00099645"
                           z3="4.17788"
                           zFract="0.1880234"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3305"
                           xFract="0.75005924"
                           y3="4.22965"
                           yFract="0.50114336"
                           z3="4.2327"
                           zFract="0.19049055"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.11691"
                           xFract="0.25081872"
                           y3="6.34283"
                           yFract="0.75152014"
                           z3="6.3658"
                           zFract="0.28648965"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.22147"
                           xFract="0.50017417"
                           y3="2.10952"
                           yFract="0.24994313"
                           z3="4.19857"
                           zFract="0.18895455"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.02759"
                           xFract="0.00326896"
                           y3="0.01207"
                           yFract="0.00143009"
                           z3="6.38649"
                           zFract="0.28742079"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2340"
                           xFract="0.50165877"
                           y3="6.35082"
                           yFract="0.75246682"
                           z3="8.46378"
                           zFract="0.38090819"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00066"
                           xFract="-0.0000782"
                           y3="4.21434"
                           yFract="0.49932938"
                           z3="6.3837"
                           zFract="0.28729523"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.34153"
                           xFract="0.75136611"
                           y3="0.00702"
                           yFract="0.00083175"
                           z3="4.21519"
                           zFract="0.18970252"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.14536"
                           xFract="0.25418957"
                           y3="4.26368"
                           yFract="0.50517536"
                           z3="8.41086"
                           zFract="0.37852655"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.34622"
                           xFract="0.7519218"
                           y3="6.36422"
                           yFract="0.7540545"
                           z3="6.3652"
                           zFract="0.28646265"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.33744"
                           xFract="0.75088152"
                           y3="0.02223"
                           yFract="0.00263389"
                           z3="8.63511"
                           zFract="0.38861881"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.13746"
                           xFract="0.25325355"
                           y3="-0.08322"
                           yFract="-0.00986019"
                           z3="8.56544"
                           zFract="0.38548335"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.29358"
                           xFract="0.50871801"
                           y3="2.1110"
                           yFract="0.25011848"
                           z3="8.7520"
                           zFract="0.39387939"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.11448"
                           xFract="0.25053081"
                           y3="4.23814"
                           yFract="0.50214929"
                           z3="4.23905"
                           zFract="0.19077633"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0025"
                           xFract="0.00029621"
                           y3="6.32942"
                           yFract="0.74993128"
                           z3="4.25541"
                           zFract="0.1915126"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="-0.08996"
                           xFract="-0.01065877"
                           y3="2.05186"
                           yFract="0.24311137"
                           z3="8.6113"
                           zFract="0.38754725"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.33131"
                           xFract="0.75015521"
                           y3="2.07957"
                           yFract="0.24639455"
                           z3="6.40013"
                           zFract="0.28803465"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.13155"
                           xFract="0.25255332"
                           y3="2.07643"
                           yFract="0.24602251"
                           z3="6.25134"
                           zFract="0.28133843"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.32878"
                           xFract="0.74985545"
                           y3="4.23493"
                           yFract="0.50176896"
                           z3="8.48045"
                           zFract="0.38165842"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0047"
                           xFract="0.00055687"
                           y3="2.11454"
                           yFract="0.25053791"
                           z3="4.23461"
                           zFract="0.19057651"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.22254"
                           xFract="0.50030095"
                           y3="6.34422"
                           yFract="0.75168483"
                           z3="4.24823"
                           zFract="0.19118947"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.25292"
                           xFract="0.50390047"
                           y3="0.04864"
                           yFract="0.00576303"
                           z3="6.41921"
                           zFract="0.28889334"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0008"
                           xFract="0.00009479"
                           y3="6.36638"
                           yFract="0.75431043"
                           z3="8.48505"
                           zFract="0.38186544"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.09848"
                           xFract="0.01166825"
                           y3="2.12793"
                           yFract="0.25212441"
                           z3="6.29855"
                           zFract="0.2834631"/>
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                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.09202"
                           xFract="0.24786967"
                           y3="8.41192"
                           yFract="0.99667299"
                           z3="6.14826"
                           zFract="0.27669937"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
                           x3="-0.00233"
                           xFract="-0.00027607"
                           y3="8.41171"
                           yFract="0.9966481"
                           z3="4.25177"
                           zFract="0.19134878"/>
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                           xFract="0.01788981"
                           y3="0.04077"
                           yFract="0.00483057"
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                           z3="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.38">
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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>
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                  <atomArray>
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                           x3="2.09272"
                           xFract="0.24795261"
                           y3="2.06705"
                           yFract="0.24491114"
                           z3="9.99897"
                           zFract="0.44999865"/>
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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="4.24211"
                           xFract="0.50261967"
                           y3="4.2199"
                           yFract="0.49998815"
                           z3="6.3595"
                           zFract="0.28620612"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.12471"
                           xFract="0.25174289"
                           y3="-0.00651"
                           yFract="-0.00077133"
                           z3="4.17775"
                           zFract="0.18801755"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.33125"
                           xFract="0.7501481"
                           y3="4.22977"
                           yFract="0.50115758"
                           z3="4.23386"
                           zFract="0.19054275"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.11729"
                           xFract="0.25086374"
                           y3="6.34217"
                           yFract="0.75144194"
                           z3="6.3685"
                           zFract="0.28661116"/>
                     <atom elementType="Ni"
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                           x3="4.22143"
                           xFract="0.50016943"
                           y3="2.10981"
                           yFract="0.24997749"
                           z3="4.19932"
                           zFract="0.1889883"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.02807"
                           xFract="0.00332583"
                           y3="0.01178"
                           yFract="0.00139573"
                           z3="6.38684"
                           zFract="0.28743654"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23245"
                           xFract="0.50147512"
                           y3="6.35224"
                           yFract="0.75263507"
                           z3="8.46388"
                           zFract="0.38091269"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00092"
                           xFract="-0.000109"
                           y3="4.21498"
                           yFract="0.49940521"
                           z3="6.38315"
                           zFract="0.28727048"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.34193"
                           xFract="0.75141351"
                           y3="0.00707"
                           yFract="0.00083768"
                           z3="4.21548"
                           zFract="0.18971557"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.14571"
                           xFract="0.25423104"
                           y3="4.2642"
                           yFract="0.50523697"
                           z3="8.41423"
                           zFract="0.37867822"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.34695"
                           xFract="0.75200829"
                           y3="6.36487"
                           yFract="0.75413152"
                           z3="6.36433"
                           zFract="0.28642349"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.33733"
                           xFract="0.75086848"
                           y3="0.02248"
                           yFract="0.00266351"
                           z3="8.63539"
                           zFract="0.38863141"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.13817"
                           xFract="0.25333768"
                           y3="-0.08259"
                           yFract="-0.00978555"
                           z3="8.56642"
                           zFract="0.38552745"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.29143"
                           xFract="0.50846327"
                           y3="2.10996"
                           yFract="0.24999526"
                           z3="8.75848"
                           zFract="0.39417102"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.11458"
                           xFract="0.25054265"
                           y3="4.23747"
                           yFract="0.50206991"
                           z3="4.23918"
                           zFract="0.19078218"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00218"
                           xFract="0.00025829"
                           y3="6.32948"
                           yFract="0.74993839"
                           z3="4.25592"
                           zFract="0.19153555"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a31"
                           x3="-0.09063"
                           xFract="-0.01073815"
                           y3="2.05125"
                           yFract="0.2430391"
                           z3="8.61196"
                           zFract="0.38757696"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.33031"
                           xFract="0.75003673"
                           y3="2.07992"
                           yFract="0.24643602"
                           z3="6.40079"
                           zFract="0.28806436"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a35"
                           x3="2.1321"
                           xFract="0.25261848"
                           y3="2.07506"
                           yFract="0.24586019"
                           z3="6.25162"
                           zFract="0.28135104"/>
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                           id="a36"
                           x3="6.32937"
                           xFract="0.74992536"
                           y3="4.23415"
                           yFract="0.50167654"
                           z3="8.48029"
                           zFract="0.38165122"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.00492"
                           xFract="0.00058294"
                           y3="2.1150"
                           yFract="0.25059242"
                           z3="4.23466"
                           zFract="0.19057876"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.22242"
                           xFract="0.50028673"
                           y3="6.34396"
                           yFract="0.75165403"
                           z3="4.24816"
                           zFract="0.19118632"/>
                     <atom elementType="Zn"
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                           x3="4.25314"
                           xFract="0.50392654"
                           y3="0.0494"
                           yFract="0.00585308"
                           z3="6.42047"
                           zFract="0.28895005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.00171"
                           xFract="0.00020261"
                           y3="6.36685"
                           yFract="0.75436611"
                           z3="8.48541"
                           zFract="0.38188164"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.09879"
                           xFract="0.01170498"
                           y3="2.12764"
                           yFract="0.25209005"
                           z3="6.30114"
                           zFract="0.28357966"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.09227"
                           xFract="0.24789929"
                           y3="8.41213"
                           yFract="0.99669787"
                           z3="6.14825"
                           zFract="0.27669892"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="-0.00216"
                           xFract="-0.00025592"
                           y3="8.4137"
                           yFract="0.99688389"
                           z3="4.25174"
                           zFract="0.19134743"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.15354"
                           xFract="0.01819194"
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                     <bond atomRefs2="a22 a61" order="S"/>
                     <bond atomRefs2="a23 a59" order="S"/>
                     <bond atomRefs2="a23 a54" order="S"/>
                     <bond atomRefs2="a23 a56" order="S"/>
                     <bond atomRefs2="a24 a48" order="S"/>
                     <bond atomRefs2="a25 a61" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a44" order="S"/>
                     <bond atomRefs2="a26 a46" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a27 a66" order="S"/>
                     <bond atomRefs2="a27 a62" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a27 a42" order="S"/>
                     <bond atomRefs2="a28 a65" order="S"/>
                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a63" order="S"/>
                     <bond atomRefs2="a29 a70" order="S"/>
                     <bond atomRefs2="a29 a62" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a50" order="S"/>
                     <bond atomRefs2="a30 a44" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a52" order="S"/>
                     <bond atomRefs2="a31 a48" order="S"/>
                     <bond atomRefs2="a31 a68" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a32 a60" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a36 a81" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.40">
                  <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="H"
                           id="a1"
                           x3="2.09012"
                           xFract="0.24764455"
                           y3="2.06982"
                           yFract="0.24523934"
                           z3="10.02101"
                           zFract="0.45099055"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2420"
                           xFract="0.50260664"
                           y3="4.21994"
                           yFract="0.49999289"
                           z3="6.36179"
                           zFract="0.28630918"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.12395"
                           xFract="0.25165284"
                           y3="-0.00601"
                           yFract="-0.00071209"
                           z3="4.17763"
                           zFract="0.18801215"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3323"
                           xFract="0.75027251"
                           y3="4.2296"
                           yFract="0.50113744"
                           z3="4.23594"
                           zFract="0.19063636"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.11802"
                           xFract="0.25095024"
                           y3="6.34133"
                           yFract="0.75134242"
                           z3="6.37176"
                           zFract="0.28675788"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.22186"
                           xFract="0.50022038"
                           y3="2.11024"
                           yFract="0.25002844"
                           z3="4.20044"
                           zFract="0.1890387"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.02871"
                           xFract="0.00340166"
                           y3="0.01148"
                           yFract="0.00136019"
                           z3="6.38751"
                           zFract="0.2874667"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23071"
                           xFract="0.50126896"
                           y3="6.3537"
                           yFract="0.75280806"
                           z3="8.46424"
                           zFract="0.38092889"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00095"
                           xFract="-0.00011256"
                           y3="4.21551"
                           yFract="0.49946801"
                           z3="6.38299"
                           zFract="0.28726328"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.34255"
                           xFract="0.75148697"
                           y3="0.00725"
                           yFract="0.000859"
                           z3="4.2159"
                           zFract="0.18973447"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.14615"
                           xFract="0.25428318"
                           y3="4.26399"
                           yFract="0.50521209"
                           z3="8.41926"
                           zFract="0.37890459"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.34784"
                           xFract="0.75211374"
                           y3="6.3656"
                           yFract="0.75421801"
                           z3="6.36308"
                           zFract="0.28636724"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.33728"
                           xFract="0.75086256"
                           y3="0.02244"
                           yFract="0.00265877"
                           z3="8.63609"
                           zFract="0.38866292"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1388"
                           xFract="0.25341232"
                           y3="-0.08191"
                           yFract="-0.00970498"
                           z3="8.56811"
                           zFract="0.38560351"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.28862"
                           xFract="0.50813033"
                           y3="2.10834"
                           yFract="0.24980332"
                           z3="8.76694"
                           zFract="0.39455176"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.11451"
                           xFract="0.25053436"
                           y3="4.23672"
                           yFract="0.50198104"
                           z3="4.23903"
                           zFract="0.19077543"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00212"
                           xFract="0.00025118"
                           y3="6.32961"
                           yFract="0.74995379"
                           z3="4.25649"
                           zFract="0.19156121"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="-0.09203"
                           xFract="-0.01090403"
                           y3="2.05076"
                           yFract="0.24298104"
                           z3="8.61298"
                           zFract="0.38762286"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.32886"
                           xFract="0.74986493"
                           y3="2.08024"
                           yFract="0.24647393"
                           z3="6.40164"
                           zFract="0.28810261"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1324"
                           xFract="0.25265403"
                           y3="2.07344"
                           yFract="0.24566825"
                           z3="6.25166"
                           zFract="0.28135284"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.33022"
                           xFract="0.75002607"
                           y3="4.2331"
                           yFract="0.50155213"
                           z3="8.4804"
                           zFract="0.38165617"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.00478"
                           xFract="0.00056635"
                           y3="2.11594"
                           yFract="0.25070379"
                           z3="4.23491"
                           zFract="0.19059001"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.22188"
                           xFract="0.50022275"
                           y3="6.34332"
                           yFract="0.7515782"
                           z3="4.24804"
                           zFract="0.19118092"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.25337"
                           xFract="0.50395379"
                           y3="0.05036"
                           yFract="0.00596682"
                           z3="6.4226"
                           zFract="0.2890459"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.00222"
                           xFract="0.00026303"
                           y3="6.36753"
                           yFract="0.75444668"
                           z3="8.48587"
                           zFract="0.38190234"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.09874"
                           xFract="0.01169905"
                           y3="2.12717"
                           yFract="0.25203436"
                           z3="6.30487"
                           zFract="0.28374752"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.09277"
                           xFract="0.24795853"
                           y3="8.4125"
                           yFract="0.99674171"
                           z3="6.14845"
                           zFract="0.27670792"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.00164"
                           xFract="-0.00019431"
                           y3="8.41669"
                           yFract="0.99723815"
                           z3="4.25173"
                           zFract="0.19134698"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.15636"
                           xFract="0.01852607"
                           y3="0.04178"
                           yFract="0.00495024"
                           z3="8.47988"
                           zFract="0.38163276"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a50"
                           x3="2.14643"
                           xFract="0.25431635"
                           y3="1.94765"
                           yFract="0.23076422"
                           z3="4.14447"
                           zFract="0.1865198"/>
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                           xFract="0.26993246"
                           y3="2.26566"
                           yFract="0.26844313"
                           z3="9.0813"
                           zFract="0.40869937"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.4918282"
                           y3="2.16033"
                           yFract="0.25596327"
                           z3="6.26305"
                           zFract="0.28186544"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.75411256"
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                           yFract="0.99916114"
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                           yFract="0.0000"
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                           yFract="0.00436019"
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                           yFract="0.98977607"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.74919194"
                           y3="2.14481"
                           yFract="0.25412441"
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                           xFract="0.73861848"
                           y3="2.04829"
                           yFract="0.24268839"
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                           zFract="0.38338794"/>
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           xFract="0.00101066"
                           y3="6.31837"
                           yFract="0.74862204"
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                           zFract="0.28746805"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.11459"
                           xFract="0.25054384"
                           y3="4.20174"
                           yFract="0.49783649"
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                           zFract="0.28605221"/>
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                           xFract="0.0000"
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                           yFract="0.5000"
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                           xFract="0.99162559"
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                           xFract="-0.00159834"
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                           xFract="0.2500"
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                           yFract="0.7500"
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                           xFract="0.2562737"
                           y3="6.4602"
                           yFract="0.76542654"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               </molecule>
               <molecule id="calculation.position.41">
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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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                  <atomArray>
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                           xFract="0.24770972"
                           y3="2.07317"
                           yFract="0.24563626"
                           z3="10.02826"
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50254384"
                           y3="4.21958"
                           yFract="0.49995024"
                           z3="6.36433"
                           zFract="0.28642349"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.12419"
                           xFract="0.25168128"
                           y3="-0.01142"
                           yFract="-0.00135308"
                           z3="4.17773"
                           zFract="0.18801665"/>
                     <atom elementType="Ni"
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                           x3="6.33276"
                           xFract="0.75032701"
                           y3="4.22867"
                           yFract="0.50102725"
                           z3="4.23799"
                           zFract="0.19072862"/>
                     <atom elementType="Ni"
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                           x3="2.11888"
                           xFract="0.25105213"
                           y3="6.34122"
                           yFract="0.75132938"
                           z3="6.37181"
                           zFract="0.28676013"/>
                     <atom elementType="Ni"
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                           x3="4.22328"
                           xFract="0.50038863"
                           y3="2.11051"
                           yFract="0.25006043"
                           z3="4.20107"
                           zFract="0.18906706"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.02891"
                           xFract="0.00342536"
                           y3="0.01165"
                           yFract="0.00138033"
                           z3="6.38825"
                           zFract="0.2875"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23107"
                           xFract="0.50131161"
                           y3="6.35292"
                           yFract="0.75271564"
                           z3="8.46498"
                           zFract="0.3809622"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00009"
                           xFract="-0.00001066"
                           y3="4.21482"
                           yFract="0.49938626"
                           z3="6.38447"
                           zFract="0.28732988"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.34301"
                           xFract="0.75154147"
                           y3="0.0076"
                           yFract="0.00090047"
                           z3="4.21613"
                           zFract="0.18974482"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="2.14618"
                           xFract="0.25428673"
                           y3="4.26146"
                           yFract="0.50491232"
                           z3="8.42222"
                           zFract="0.3790378"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.34787"
                           xFract="0.7521173"
                           y3="6.36548"
                           yFract="0.75420379"
                           z3="6.36247"
                           zFract="0.28633978"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a22"
                           x3="6.33752"
                           xFract="0.750891"
                           y3="0.02139"
                           yFract="0.00253436"
                           z3="8.63718"
                           zFract="0.38871197"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a24"
                           x3="2.13817"
                           xFract="0.25333768"
                           y3="-0.08214"
                           yFract="-0.00973223"
                           z3="8.56966"
                           zFract="0.38567327"/>
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                           xFract="0.50804621"
                           y3="2.10722"
                           yFract="0.24967062"
                           z3="8.76899"
                           zFract="0.39464401"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a28"
                           x3="2.11394"
                           xFract="0.25046682"
                           y3="4.23688"
                           yFract="0.5020"
                           z3="4.23812"
                           zFract="0.19073447"/>
                     <atom elementType="Cu"
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                           x3="0.0031"
                           xFract="0.0003673"
                           y3="6.32981"
                           yFract="0.74997749"
                           z3="4.25637"
                           zFract="0.19155581"/>
                     <atom elementType="Cu"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a31"
                           x3="-0.09385"
                           xFract="-0.01111967"
                           y3="2.05151"
                           yFract="0.24306991"
                           z3="8.61367"
                           zFract="0.38765392"/>
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                           x3="6.32814"
                           xFract="0.74977962"
                           y3="2.07991"
                           yFract="0.24643483"
                           z3="6.4018"
                           zFract="0.28810981"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.25252844"
                           y3="2.07352"
                           yFract="0.24567773"
                           z3="6.25074"
                           zFract="0.28131143"/>
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                           xFract="0.75007227"
                           y3="4.23272"
                           yFract="0.50150711"
                           z3="8.48131"
                           zFract="0.38169712"/>
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                           xFract="0.00042299"
                           y3="2.11707"
                           yFract="0.25083768"
                           z3="4.23545"
                           zFract="0.19061431"/>
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                           x3="0.0000"
                           xFract="0.0000"
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                     <bond atomRefs2="a29 a47" order="S"/>
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                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a81" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
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                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.43">
                  <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="H"
                           id="a1"
                           x3="2.09219"
                           xFract="0.24788981"
                           y3="2.08252"
                           yFract="0.24674408"
                           z3="10.04842"
                           zFract="0.45222412"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.24001"
                           xFract="0.50237085"
                           y3="4.21856"
                           yFract="0.49982938"
                           z3="6.37142"
                           zFract="0.28674257"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.12486"
                           xFract="0.25176066"
                           y3="-0.02646"
                           yFract="-0.00313507"
                           z3="4.17804"
                           zFract="0.1880306"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.33403"
                           xFract="0.75047749"
                           y3="4.22608"
                           yFract="0.50072038"
                           z3="4.24369"
                           zFract="0.19098515"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.12128"
                           xFract="0.25133649"
                           y3="6.3409"
                           yFract="0.75129147"
                           z3="6.37197"
                           zFract="0.28676733"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.22726"
                           xFract="0.50086019"
                           y3="2.11129"
                           yFract="0.25015284"
                           z3="4.20284"
                           zFract="0.18914671"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.02945"
                           xFract="0.00348934"
                           y3="0.01214"
                           yFract="0.00143839"
                           z3="6.39031"
                           zFract="0.28759271"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23207"
                           xFract="0.50143009"
                           y3="6.35074"
                           yFract="0.75245735"
                           z3="8.46703"
                           zFract="0.38105446"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0023"
                           xFract="0.00027251"
                           y3="4.21291"
                           yFract="0.49915995"
                           z3="6.38859"
                           zFract="0.2875153"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.34428"
                           xFract="0.75169194"
                           y3="0.00859"
                           yFract="0.00101777"
                           z3="4.21678"
                           zFract="0.18977408"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.14628"
                           xFract="0.25429858"
                           y3="4.25443"
                           yFract="0.50407938"
                           z3="8.43045"
                           zFract="0.37940819"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.34793"
                           xFract="0.75212441"
                           y3="6.36515"
                           yFract="0.75416469"
                           z3="6.36079"
                           zFract="0.28626418"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.33819"
                           xFract="0.75097038"
                           y3="0.01846"
                           yFract="0.0021872"
                           z3="8.64023"
                           zFract="0.38884923"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1364"
                           xFract="0.25312796"
                           y3="-0.0828"
                           yFract="-0.00981043"
                           z3="8.57395"
                           zFract="0.38586634"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.28593"
                           xFract="0.50781161"
                           y3="2.10409"
                           yFract="0.24929976"
                           z3="8.77469"
                           zFract="0.39490054"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.11234"
                           xFract="0.25027725"
                           y3="4.23733"
                           yFract="0.50205332"
                           z3="4.23558"
                           zFract="0.19062016"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00583"
                           xFract="0.00069076"
                           y3="6.33034"
                           yFract="0.75004028"
                           z3="4.25601"
                           zFract="0.1915396"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="-0.09892"
                           xFract="-0.01172038"
                           y3="2.05357"
                           yFract="0.24331398"
                           z3="8.61559"
                           zFract="0.38774032"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.32613"
                           xFract="0.74954147"
                           y3="2.0790"
                           yFract="0.24632701"
                           z3="6.40224"
                           zFract="0.28812961"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.12837"
                           xFract="0.25217654"
                           y3="2.07374"
                           yFract="0.24570379"
                           z3="6.24819"
                           zFract="0.28119667"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.33169"
                           xFract="0.75020024"
                           y3="4.23165"
                           yFract="0.50138033"
                           z3="8.48385"
                           zFract="0.38181143"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.00018"
                           xFract="0.00002133"
                           y3="2.12021"
                           yFract="0.25120972"
                           z3="4.23696"
                           zFract="0.19068227"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.21732"
                           xFract="0.49968246"
                           y3="6.33962"
                           yFract="0.75113981"
                           z3="4.24766"
                           zFract="0.19116382"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.25295"
                           xFract="0.50390403"
                           y3="0.05082"
                           yFract="0.00602133"
                           z3="6.42964"
                           zFract="0.28936274"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="-0.00429"
                           xFract="-0.00050829"
                           y3="6.36869"
                           yFract="0.75458412"
                           z3="8.48615"
                           zFract="0.38191494"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.09384"
                           xFract="0.01111848"
                           y3="2.12576"
                           yFract="0.2518673"
                           z3="6.31186"
                           zFract="0.28406211"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.0949"
                           xFract="0.2482109"
                           y3="8.41387"
                           yFract="0.99690403"
                           z3="6.15088"
                           zFract="0.27681728"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="0.00192"
                           xFract="0.00022749"
                           y3="8.42351"
                           yFract="0.99804621"
                           z3="4.25197"
                           zFract="0.19135779"/>
                     <atom elementType="O"
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                           x3="0.15362"
                           xFract="0.01820142"
                           y3="0.04356"
                           yFract="0.00516114"
                           z3="8.4804"
                           zFract="0.38165617"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25438863"
                           y3="1.95769"
                           yFract="0.23195379"
                           z3="4.13892"
                           zFract="0.18627003"/>
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                           xFract="0.27186493"
                           y3="2.28677"
                           yFract="0.27094431"
                           z3="9.11399"
                           zFract="0.41017057"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.15592"
                           xFract="0.49240758"
                           y3="2.15997"
                           yFract="0.25592062"
                           z3="6.26141"
                           zFract="0.28179163"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7540628"
                           y3="8.43405"
                           yFract="0.99929502"
                           z3="6.23897"
                           zFract="0.28078173"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50192417"
                           y3="0.04143"
                           yFract="0.00490877"
                           z3="4.20187"
                           zFract="0.18910306"/>
                     <atom elementType="O"
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                           x3="4.1217"
                           xFract="0.48835308"
                           y3="8.36247"
                           yFract="0.99081398"
                           z3="8.51527"
                           zFract="0.38322547"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a60"
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                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.45">
                  <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="H"
                           id="a1"
                           x3="2.09962"
                           xFract="0.24877014"
                           y3="2.09763"
                           yFract="0.24853436"
                           z3="10.06212"
                           zFract="0.45284068"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.23916"
                           xFract="0.50227014"
                           y3="4.21525"
                           yFract="0.4994372"
                           z3="6.37981"
                           zFract="0.28712016"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.12638"
                           xFract="0.25194076"
                           y3="-0.01271"
                           yFract="-0.00150592"
                           z3="4.17765"
                           zFract="0.18801305"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.33457"
                           xFract="0.75054147"
                           y3="4.22554"
                           yFract="0.5006564"
                           z3="4.2499"
                           zFract="0.19126463"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.12312"
                           xFract="0.2515545"
                           y3="6.33929"
                           yFract="0.75110071"
                           z3="6.37548"
                           zFract="0.28692529"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.22816"
                           xFract="0.50096682"
                           y3="2.1101"
                           yFract="0.25001185"
                           z3="4.20273"
                           zFract="0.18914176"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0292"
                           xFract="0.00345972"
                           y3="0.01296"
                           yFract="0.00153555"
                           z3="6.39211"
                           zFract="0.28767372"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23435"
                           xFract="0.50170024"
                           y3="6.34797"
                           yFract="0.75212915"
                           z3="8.47169"
                           zFract="0.38126418"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00447"
                           xFract="0.00052962"
                           y3="4.21008"
                           yFract="0.49882464"
                           z3="6.39714"
                           zFract="0.28790009"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.34532"
                           xFract="0.75181517"
                           y3="0.00873"
                           yFract="0.00103436"
                           z3="4.21789"
                           zFract="0.18982403"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.14543"
                           xFract="0.25419787"
                           y3="4.2510"
                           yFract="0.50367299"
                           z3="8.43961"
                           zFract="0.37982043"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.34718"
                           xFract="0.75203555"
                           y3="6.36362"
                           yFract="0.75398341"
                           z3="6.35941"
                           zFract="0.28620207"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.33956"
                           xFract="0.7511327"
                           y3="0.01754"
                           yFract="0.0020782"
                           z3="8.64514"
                           zFract="0.38907021"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.13421"
                           xFract="0.25286848"
                           y3="-0.08442"
                           yFract="-0.01000237"
                           z3="8.57983"
                           zFract="0.38613096"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.29185"
                           xFract="0.50851303"
                           y3="2.10116"
                           yFract="0.24895261"
                           z3="8.77781"
                           zFract="0.39504095"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.10993"
                           xFract="0.24999171"
                           y3="4.23659"
                           yFract="0.50196564"
                           z3="4.2338"
                           zFract="0.19054005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00789"
                           xFract="0.00093483"
                           y3="6.32968"
                           yFract="0.74996209"
                           z3="4.25581"
                           zFract="0.1915306"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="-0.1047"
                           xFract="-0.01240521"
                           y3="2.05626"
                           yFract="0.2436327"
                           z3="8.61914"
                           zFract="0.38790009"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.32399"
                           xFract="0.74928791"
                           y3="2.07713"
                           yFract="0.24610545"
                           z3="6.40613"
                           zFract="0.28830468"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.12606"
                           xFract="0.25190284"
                           y3="2.07566"
                           yFract="0.24593128"
                           z3="6.24014"
                           zFract="0.28083438"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.33186"
                           xFract="0.75022038"
                           y3="4.23015"
                           yFract="0.50120261"
                           z3="8.48937"
                           zFract="0.38205986"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.00159"
                           xFract="-0.00018839"
                           y3="2.12224"
                           yFract="0.25145024"
                           z3="4.23944"
                           zFract="0.19079388"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.22035"
                           xFract="0.50004147"
                           y3="6.33534"
                           yFract="0.7506327"
                           z3="4.24878"
                           zFract="0.19121422"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.25248"
                           xFract="0.50384834"
                           y3="0.05067"
                           yFract="0.00600355"
                           z3="6.43534"
                           zFract="0.28961926"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="-0.01017"
                           xFract="-0.00120498"
                           y3="6.36827"
                           yFract="0.75453436"
                           z3="8.48583"
                           zFract="0.38190054"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.08802"
                           xFract="0.01042891"
                           y3="2.12418"
                           yFract="0.25168009"
                           z3="6.31722"
                           zFract="0.28430333"/>
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                           id="a44"
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.0974"
                           xFract="0.24850711"
                           y3="8.41228"
                           yFract="0.99671564"
                           z3="6.15331"
                           zFract="0.27692664"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00067773"
                           y3="8.42923"
                           yFract="0.99872393"
                           z3="4.25299"
                           zFract="0.19140369"/>
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                           yFract="0.00549052"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.46">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="2.10077"
                           xFract="0.2489064"
                           y3="2.10009"
                           yFract="0.24882583"
                           z3="10.06743"
                           zFract="0.45307966"/>
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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="4.23907"
                           xFract="0.50225948"
                           y3="4.21456"
                           yFract="0.49935545"
                           z3="6.38126"
                           zFract="0.28718542"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.12672"
                           xFract="0.25198104"
                           y3="-0.01026"
                           yFract="-0.00121564"
                           z3="4.17765"
                           zFract="0.18801305"/>
                     <atom elementType="Ni"
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                           x3="6.3347"
                           xFract="0.75055687"
                           y3="4.22546"
                           yFract="0.50064692"
                           z3="4.25098"
                           zFract="0.19131323"/>
                     <atom elementType="Ni"
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                           x3="2.1234"
                           xFract="0.25158768"
                           y3="6.33894"
                           yFract="0.75105924"
                           z3="6.37634"
                           zFract="0.286964"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.22829"
                           xFract="0.50098223"
                           y3="2.10989"
                           yFract="0.24998697"
                           z3="4.20253"
                           zFract="0.18913276"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.02913"
                           xFract="0.00345142"
                           y3="0.01306"
                           yFract="0.00154739"
                           z3="6.39242"
                           zFract="0.28768767"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23466"
                           xFract="0.50173697"
                           y3="6.34767"
                           yFract="0.7520936"
                           z3="8.47266"
                           zFract="0.38130783"/>
                     <atom elementType="Ni"
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                           x3="0.0048"
                           xFract="0.00056872"
                           y3="4.2096"
                           yFract="0.49876777"
                           z3="6.3988"
                           zFract="0.2879748"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.34548"
                           xFract="0.75183412"
                           y3="0.00878"
                           yFract="0.00104028"
                           z3="4.21813"
                           zFract="0.18983483"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.14525"
                           xFract="0.25417654"
                           y3="4.25084"
                           yFract="0.50365403"
                           z3="8.44138"
                           zFract="0.37990009"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.34702"
                           xFract="0.75201659"
                           y3="6.36328"
                           yFract="0.75394313"
                           z3="6.35927"
                           zFract="0.28619577"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.33984"
                           xFract="0.75116588"
                           y3="0.01754"
                           yFract="0.0020782"
                           z3="8.64614"
                           zFract="0.38911521"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.13378"
                           xFract="0.25281754"
                           y3="-0.08469"
                           yFract="-0.01003436"
                           z3="8.5810"
                           zFract="0.38618362"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2929"
                           xFract="0.50863744"
                           y3="2.10075"
                           yFract="0.24890403"
                           z3="8.77855"
                           zFract="0.39507426"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.10947"
                           xFract="0.2499372"
                           y3="4.23654"
                           yFract="0.50195972"
                           z3="4.23368"
                           zFract="0.19053465"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00831"
                           xFract="0.0009846"
                           y3="6.32946"
                           yFract="0.74993602"
                           z3="4.25583"
                           zFract="0.1915315"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="-0.10558"
                           xFract="-0.01250948"
                           y3="2.05672"
                           yFract="0.2436872"
                           z3="8.61995"
                           zFract="0.38793654"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.32361"
                           xFract="0.74924289"
                           y3="2.07678"
                           yFract="0.24606398"
                           z3="6.40703"
                           zFract="0.28834518"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.12577"
                           xFract="0.25186848"
                           y3="2.07612"
                           yFract="0.24598578"
                           z3="6.23859"
                           zFract="0.28076463"/>
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                           x3="6.33184"
                           xFract="0.75021801"
                           y3="4.22989"
                           yFract="0.5011718"
                           z3="8.49057"
                           zFract="0.38211386"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.0020"
                           xFract="-0.00023697"
                           y3="2.12253"
                           yFract="0.2514846"
                           z3="4.23993"
                           zFract="0.19081593"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a39"
                           x3="4.22099"
                           xFract="0.5001173"
                           y3="6.33459"
                           yFract="0.75054384"
                           z3="4.2491"
                           zFract="0.19122862"/>
                     <atom elementType="Zn"
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                           x3="4.25234"
                           xFract="0.50383175"
                           y3="0.05056"
                           yFract="0.00599052"
                           z3="6.43641"
                           zFract="0.28966742"/>
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                           x3="-0.01111"
                           xFract="-0.00131635"
                           y3="6.36814"
                           yFract="0.75451896"
                           z3="8.48574"
                           zFract="0.38189649"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.01030806"
                           y3="2.12382"
                           yFract="0.25163744"
                           z3="6.31825"
                           zFract="0.28434968"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.09785"
                           xFract="0.24856043"
                           y3="8.41216"
                           yFract="0.99670142"
                           z3="6.15376"
                           zFract="0.27694689"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="8.43029"
                           yFract="0.99884953"
                           z3="4.25322"
                           zFract="0.19141404"/>
                     <atom elementType="O"
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                           xFract="0.01725355"
                           y3="0.0469"
                           yFract="0.00555687"
                           z3="8.4826"
                           zFract="0.38175518"/>
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                     <bond atomRefs2="a23 a56" order="S"/>
                     <bond atomRefs2="a24 a48" order="S"/>
                     <bond atomRefs2="a25 a61" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a44" order="S"/>
                     <bond atomRefs2="a26 a46" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a27 a66" order="S"/>
                     <bond atomRefs2="a27 a62" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a27 a42" order="S"/>
                     <bond atomRefs2="a28 a65" order="S"/>
                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a28 a77" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a63" order="S"/>
                     <bond atomRefs2="a29 a70" order="S"/>
                     <bond atomRefs2="a29 a62" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a50" order="S"/>
                     <bond atomRefs2="a30 a44" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a52" order="S"/>
                     <bond atomRefs2="a31 a48" order="S"/>
                     <bond atomRefs2="a31 a68" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a32 a60" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a81" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.48">
                  <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="H"
                           id="a1"
                           x3="2.10339"
                           xFract="0.24921682"
                           y3="2.10483"
                           yFract="0.24938744"
                           z3="10.07628"
                           zFract="0.45347795"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.23901"
                           xFract="0.50225237"
                           y3="4.21331"
                           yFract="0.49920735"
                           z3="6.38354"
                           zFract="0.28728803"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.12737"
                           xFract="0.25205806"
                           y3="-0.00727"
                           yFract="-0.00086137"
                           z3="4.17786"
                           zFract="0.1880225"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.33497"
                           xFract="0.75058886"
                           y3="4.22529"
                           yFract="0.50062678"
                           z3="4.25265"
                           zFract="0.19138839"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1238"
                           xFract="0.25163507"
                           y3="6.3383"
                           yFract="0.75098341"
                           z3="6.37804"
                           zFract="0.2870405"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.22853"
                           xFract="0.50101066"
                           y3="2.10958"
                           yFract="0.24995024"
                           z3="4.20194"
                           zFract="0.18910621"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.02902"
                           xFract="0.00343839"
                           y3="0.01314"
                           yFract="0.00155687"
                           z3="6.39294"
                           zFract="0.28771107"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23499"
                           xFract="0.50177607"
                           y3="6.34745"
                           yFract="0.75206754"
                           z3="8.47445"
                           zFract="0.38138839"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00524"
                           xFract="0.00062085"
                           y3="4.20884"
                           yFract="0.49867773"
                           z3="6.40169"
                           zFract="0.28810486"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.34572"
                           xFract="0.75186256"
                           y3="0.00893"
                           yFract="0.00105806"
                           z3="4.2186"
                           zFract="0.18985599"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.14495"
                           xFract="0.254141"
                           y3="4.25132"
                           yFract="0.5037109"
                           z3="8.44448"
                           zFract="0.3800396"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.34674"
                           xFract="0.75198341"
                           y3="6.36261"
                           yFract="0.75386374"
                           z3="6.35921"
                           zFract="0.28619307"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.34037"
                           xFract="0.75122867"
                           y3="0.01768"
                           yFract="0.00209479"
                           z3="8.64799"
                           zFract="0.38919847"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.13295"
                           xFract="0.25271919"
                           y3="-0.0851"
                           yFract="-0.01008294"
                           z3="8.58312"
                           zFract="0.38627903"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.29444"
                           xFract="0.50881991"
                           y3="2.1003"
                           yFract="0.24885071"
                           z3="8.78017"
                           zFract="0.39514716"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.10872"
                           xFract="0.24984834"
                           y3="4.23661"
                           yFract="0.50196801"
                           z3="4.2338"
                           zFract="0.19054005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0091"
                           xFract="0.0010782"
                           y3="6.32896"
                           yFract="0.74987678"
                           z3="4.25596"
                           zFract="0.19153735"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="-0.10677"
                           xFract="-0.01265047"
                           y3="2.05748"
                           yFract="0.24377725"
                           z3="8.62157"
                           zFract="0.38800945"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.32299"
                           xFract="0.74916943"
                           y3="2.07615"
                           yFract="0.24598934"
                           z3="6.40882"
                           zFract="0.28842574"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.12545"
                           xFract="0.25183057"
                           y3="2.07702"
                           yFract="0.24609242"
                           z3="6.23606"
                           zFract="0.28065077"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.33171"
                           xFract="0.75020261"
                           y3="4.22951"
                           yFract="0.50112678"
                           z3="8.49287"
                           zFract="0.38221737"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.00289"
                           xFract="-0.00034242"
                           y3="2.12293"
                           yFract="0.25153199"
                           z3="4.24079"
                           zFract="0.19085464"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.22198"
                           xFract="0.5002346"
                           y3="6.3334"
                           yFract="0.75040284"
                           z3="4.24982"
                           zFract="0.19126103"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.25199"
                           xFract="0.50379028"
                           y3="0.05023"
                           yFract="0.00595142"
                           z3="6.43831"
                           zFract="0.28975293"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="-0.01248"
                           xFract="-0.00147867"
                           y3="6.36787"
                           yFract="0.75448697"
                           z3="8.48557"
                           zFract="0.38188884"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.08535"
                           xFract="0.01011256"
                           y3="2.12311"
                           yFract="0.25155332"
                           z3="6.32012"
                           zFract="0.28443384"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.09858"
                           xFract="0.24864692"
                           y3="8.41231"
                           yFract="0.99671919"
                           z3="6.15455"
                           zFract="0.27698245"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.00773"
                           xFract="0.00091588"
                           y3="8.43212"
                           yFract="0.99906635"
                           z3="4.25366"
                           zFract="0.19143384"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.14308"
                           xFract="0.01695261"
                           y3="0.04788"
                           yFract="0.00567299"
                           z3="8.48348"
                           zFract="0.38179478"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2541327"
                           y3="1.9574"
                           yFract="0.23191943"
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                           zFract="0.18602385"/>
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                           xFract="0.27406872"
                           y3="2.31449"
                           yFract="0.27422867"
                           z3="9.14566"
                           zFract="0.41159586"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.49295616"
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                           yFract="0.25574526"
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                           zFract="0.2814586"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.2500"
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                           yFract="0.5000"
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                           xFract="0.25065166"
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                           yFract="0.49688389"
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                           xFract="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.49">
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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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                  <atomArray>
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                           xFract="0.24952251"
                           y3="2.10787"
                           yFract="0.24974763"
                           z3="10.07861"
                           zFract="0.45358281"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50228081"
                           y3="4.21272"
                           yFract="0.49913744"
                           z3="6.38376"
                           zFract="0.28729793"/>
                     <atom elementType="Ni"
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                           x3="2.12778"
                           xFract="0.25210664"
                           y3="-0.00946"
                           yFract="-0.00112085"
                           z3="4.17845"
                           zFract="0.18804905"/>
                     <atom elementType="Ni"
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                           xFract="0.7506173"
                           y3="4.22512"
                           yFract="0.50060664"
                           z3="4.25277"
                           zFract="0.19139379"/>
                     <atom elementType="Ni"
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                           xFract="0.25162559"
                           y3="6.33796"
                           yFract="0.75094313"
                           z3="6.37923"
                           zFract="0.28709406"/>
                     <atom elementType="Ni"
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                           xFract="0.50103199"
                           y3="2.10963"
                           yFract="0.24995616"
                           z3="4.20111"
                           zFract="0.18906886"/>
                     <atom elementType="Ni"
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                           x3="0.02899"
                           xFract="0.00343483"
                           y3="0.01293"
                           yFract="0.00153199"
                           z3="6.3931"
                           zFract="0.28771827"/>
                     <atom elementType="Ni"
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                           x3="4.23455"
                           xFract="0.50172393"
                           y3="6.3482"
                           yFract="0.7521564"
                           z3="8.47537"
                           zFract="0.38142979"/>
                     <atom elementType="Ni"
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                           x3="0.00509"
                           xFract="0.00060308"
                           y3="4.20876"
                           yFract="0.49866825"
                           z3="6.4028"
                           zFract="0.28815482"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.34571"
                           xFract="0.75186137"
                           y3="0.00916"
                           yFract="0.00108531"
                           z3="4.21891"
                           zFract="0.18986994"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.14484"
                           xFract="0.25412796"
                           y3="4.25351"
                           yFract="0.50397038"
                           z3="8.44575"
                           zFract="0.38009676"/>
                     <atom elementType="Mg"
                           id="a17"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.34662"
                           xFract="0.75196919"
                           y3="6.36218"
                           yFract="0.7538128"
                           z3="6.35966"
                           zFract="0.28621332"/>
                     <atom elementType="Mg"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75126185"
                           y3="0.01816"
                           yFract="0.00215166"
                           z3="8.64897"
                           zFract="0.38924257"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a24"
                           x3="2.13244"
                           xFract="0.25265877"
                           y3="-0.08505"
                           yFract="-0.01007701"
                           z3="8.58417"
                           zFract="0.38632628"/>
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                           xFract="0.50879976"
                           y3="2.10081"
                           yFract="0.24891114"
                           z3="8.78167"
                           zFract="0.39521467"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a28"
                           x3="2.10851"
                           xFract="0.24982346"
                           y3="4.23709"
                           yFract="0.50202488"
                           z3="4.23474"
                           zFract="0.19058236"/>
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                           id="a29"
                           x3="0.00959"
                           xFract="0.00113626"
                           y3="6.32845"
                           yFract="0.74981635"
                           z3="4.25624"
                           zFract="0.19154995"/>
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                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a31"
                           x3="-0.1063"
                           xFract="-0.01259479"
                           y3="2.05761"
                           yFract="0.24379265"
                           z3="8.62274"
                           zFract="0.38806211"/>
                     <atom elementType="Zn"
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                           x3="6.32283"
                           xFract="0.74915047"
                           y3="2.07592"
                           yFract="0.24596209"
                           z3="6.41003"
                           zFract="0.2884802"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.25187322"
                           y3="2.07765"
                           yFract="0.24616706"
                           z3="6.23547"
                           zFract="0.28062421"/>
                     <atom elementType="Zn"
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                           x3="6.33147"
                           xFract="0.75017417"
                           y3="4.22952"
                           yFract="0.50112796"
                           z3="8.49427"
                           zFract="0.38228038"/>
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                           xFract="-0.00044194"
                           y3="2.12281"
                           yFract="0.25151777"
                           z3="4.24116"
                           zFract="0.19087129"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                     <bond atomRefs2="a29 a63" order="S"/>
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                     <bond atomRefs2="a32 a60" order="S"/>
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                     <bond atomRefs2="a33 a72" order="S"/>
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                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a81" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.51">
                  <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="H"
                           id="a1"
                           x3="2.12146"
                           xFract="0.25135782"
                           y3="2.12605"
                           yFract="0.25190166"
                           z3="10.09256"
                           zFract="0.45421062"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.24069"
                           xFract="0.50245142"
                           y3="4.20916"
                           yFract="0.49871564"
                           z3="6.38512"
                           zFract="0.28735914"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.13026"
                           xFract="0.25240047"
                           y3="-0.02261"
                           yFract="-0.00267891"
                           z3="4.18197"
                           zFract="0.18820747"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3367"
                           xFract="0.75079384"
                           y3="4.22412"
                           yFract="0.50048815"
                           z3="4.2535"
                           zFract="0.19142664"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1232"
                           xFract="0.25156398"
                           y3="6.33591"
                           yFract="0.75070024"
                           z3="6.38638"
                           zFract="0.28741584"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.22976"
                           xFract="0.5011564"
                           y3="2.10994"
                           yFract="0.24999289"
                           z3="4.19608"
                           zFract="0.18884248"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.02879"
                           xFract="0.00341114"
                           y3="0.0117"
                           yFract="0.00138626"
                           z3="6.39406"
                           zFract="0.28776148"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23192"
                           xFract="0.50141232"
                           y3="6.35271"
                           yFract="0.75269076"
                           z3="8.48091"
                           zFract="0.38167912"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00416"
                           xFract="0.00049289"
                           y3="4.20824"
                           yFract="0.49860664"
                           z3="6.40946"
                           zFract="0.28845455"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.34562"
                           xFract="0.75185071"
                           y3="0.01058"
                           yFract="0.00125355"
                           z3="4.22075"
                           zFract="0.18995275"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.14422"
                           xFract="0.2540545"
                           y3="4.26664"
                           yFract="0.50552607"
                           z3="8.45339"
                           zFract="0.38044059"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.34593"
                           xFract="0.75188744"
                           y3="6.35959"
                           yFract="0.75350592"
                           z3="6.36237"
                           zFract="0.28633528"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.34234"
                           xFract="0.75146209"
                           y3="0.0210"
                           yFract="0.00248815"
                           z3="8.65489"
                           zFract="0.389509"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.12937"
                           xFract="0.25229502"
                           y3="-0.08478"
                           yFract="-0.01004502"
                           z3="8.59046"
                           zFract="0.38660936"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.29328"
                           xFract="0.50868246"
                           y3="2.10388"
                           yFract="0.24927488"
                           z3="8.79064"
                           zFract="0.39561836"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.10725"
                           xFract="0.24967417"
                           y3="4.2400"
                           yFract="0.50236967"
                           z3="4.2404"
                           zFract="0.19083708"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.01253"
                           xFract="0.0014846"
                           y3="6.32539"
                           yFract="0.74945379"
                           z3="4.25791"
                           zFract="0.19162511"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="-0.10349"
                           xFract="-0.01226185"
                           y3="2.05844"
                           yFract="0.243891"
                           z3="8.62976"
                           zFract="0.38837804"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.32186"
                           xFract="0.74903555"
                           y3="2.07451"
                           yFract="0.24579502"
                           z3="6.41728"
                           zFract="0.28880648"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.12798"
                           xFract="0.25213033"
                           y3="2.08145"
                           yFract="0.2466173"
                           z3="6.23197"
                           zFract="0.2804667"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.22961"
                           yFract="0.50113863"
                           z3="8.50269"
                           zFract="0.38265932"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.00874"
                           xFract="-0.00103555"
                           y3="2.1221"
                           yFract="0.25143365"
                           z3="4.2434"
                           zFract="0.1909721"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.22233"
                           xFract="0.50027607"
                           y3="6.33247"
                           yFract="0.75029265"
                           z3="4.25454"
                           zFract="0.19147345"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.24918"
                           xFract="0.50345735"
                           y3="0.04704"
                           yFract="0.00557346"
                           z3="6.44403"
                           zFract="0.29001035"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="-0.01105"
                           xFract="-0.00130924"
                           y3="6.36643"
                           yFract="0.75431635"
                           z3="8.48462"
                           zFract="0.38184608"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.0835"
                           xFract="0.00989336"
                           y3="2.11956"
                           yFract="0.2511327"
                           z3="6.32672"
                           zFract="0.28473087"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.09956"
                           xFract="0.24876303"
                           y3="8.41948"
                           yFract="0.99756872"
                           z3="6.15671"
                           zFract="0.27707966"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="0.01144"
                           xFract="0.00135545"
                           y3="8.43639"
                           yFract="0.99957227"
                           z3="4.25557"
                           zFract="0.1915198"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="0.01587559"
                           y3="0.05048"
                           yFract="0.00598104"
                           z3="8.48826"
                           zFract="0.3820099"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25383531"
                           y3="1.96267"
                           yFract="0.23254384"
                           z3="4.13614"
                           zFract="0.18614491"/>
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                           xFract="0.27512204"
                           y3="2.32405"
                           yFract="0.27536137"
                           z3="9.15356"
                           zFract="0.4119514"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.15758"
                           xFract="0.49260427"
                           y3="2.15445"
                           yFract="0.25526659"
                           z3="6.24716"
                           zFract="0.28115032"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.75377251"
                           y3="8.43074"
                           yFract="0.99890284"
                           z3="6.2446"
                           zFract="0.2810351"/>
                     <atom elementType="O"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50125"
                           y3="0.04205"
                           yFract="0.00498223"
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                           zFract="0.18914896"/>
                     <atom elementType="O"
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                           xFract="0.48841943"
                           y3="8.37538"
                           yFract="0.9923436"
                           z3="8.53481"
                           zFract="0.38410486"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a60"
                           x3="6.32332"
                           xFract="0.74920853"
                           y3="2.14174"
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.53">
                  <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="H"
                           id="a1"
                           x3="2.11861"
                           xFract="0.25102014"
                           y3="2.12233"
                           yFract="0.2514609"
                           z3="10.08693"
                           zFract="0.45395725"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.24033"
                           xFract="0.50240877"
                           y3="4.21005"
                           yFract="0.49882109"
                           z3="6.38476"
                           zFract="0.28734293"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.12943"
                           xFract="0.25230213"
                           y3="-0.01725"
                           yFract="-0.00204384"
                           z3="4.18114"
                           zFract="0.18817012"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.33635"
                           xFract="0.75075237"
                           y3="4.22438"
                           yFract="0.50051896"
                           z3="4.25328"
                           zFract="0.19141674"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.12334"
                           xFract="0.25158057"
                           y3="6.33648"
                           yFract="0.75076777"
                           z3="6.38444"
                           zFract="0.28732853"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.22933"
                           xFract="0.50110545"
                           y3="2.1096"
                           yFract="0.24995261"
                           z3="4.19759"
                           zFract="0.18891044"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.02885"
                           xFract="0.00341825"
                           y3="0.01228"
                           yFract="0.00145498"
                           z3="6.39394"
                           zFract="0.28775608"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23274"
                           xFract="0.50150948"
                           y3="6.35151"
                           yFract="0.75254858"
                           z3="8.47956"
                           zFract="0.38161836"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00441"
                           xFract="0.00052251"
                           y3="4.20812"
                           yFract="0.49859242"
                           z3="6.40779"
                           zFract="0.28837939"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.34559"
                           xFract="0.75184716"
                           y3="0.01002"
                           yFract="0.0011872"
                           z3="4.22041"
                           zFract="0.18993744"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.14458"
                           xFract="0.25409716"
                           y3="4.26264"
                           yFract="0.50505213"
                           z3="8.4516"
                           zFract="0.38036004"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.34601"
                           xFract="0.75189692"
                           y3="6.36018"
                           yFract="0.75357583"
                           z3="6.36182"
                           zFract="0.28631053"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.34186"
                           xFract="0.75140521"
                           y3="0.0199"
                           yFract="0.00235782"
                           z3="8.65339"
                           zFract="0.38944149"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.12978"
                           xFract="0.2523436"
                           y3="-0.08456"
                           yFract="-0.01001896"
                           z3="8.58894"
                           zFract="0.38654095"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.29358"
                           xFract="0.50871801"
                           y3="2.10346"
                           yFract="0.24922512"
                           z3="8.78855"
                           zFract="0.3955243"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.10763"
                           xFract="0.24971919"
                           y3="4.23935"
                           yFract="0.50229265"
                           z3="4.23941"
                           zFract="0.19079253"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.01163"
                           xFract="0.00137796"
                           y3="6.32607"
                           yFract="0.74953436"
                           z3="4.25748"
                           zFract="0.19160576"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="-0.10357"
                           xFract="-0.01227133"
                           y3="2.05828"
                           yFract="0.24387204"
                           z3="8.62813"
                           zFract="0.38830468"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.32214"
                           xFract="0.74906872"
                           y3="2.07485"
                           yFract="0.24583531"
                           z3="6.4156"
                           zFract="0.28873087"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a35"
                           x3="2.12712"
                           xFract="0.25202844"
                           y3="2.08052"
                           yFract="0.24650711"
                           z3="6.23329"
                           zFract="0.2805261"/>
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                           id="a36"
                           x3="6.33039"
                           xFract="0.75004621"
                           y3="4.22973"
                           yFract="0.50115284"
                           z3="8.50069"
                           zFract="0.38256931"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.00718"
                           xFract="-0.00085071"
                           y3="2.12209"
                           yFract="0.25143246"
                           z3="4.24305"
                           zFract="0.19095635"/>
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                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a39"
                           x3="4.22248"
                           xFract="0.50029384"
                           y3="6.33267"
                           yFract="0.75031635"
                           z3="4.25352"
                           zFract="0.19142754"/>
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                           x3="4.24978"
                           xFract="0.50352844"
                           y3="0.04777"
                           yFract="0.00565995"
                           z3="6.44302"
                           zFract="0.2899649"/>
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                           id="a41"
                           x3="-0.0113"
                           xFract="-0.00133886"
                           y3="6.36683"
                           yFract="0.75436374"
                           z3="8.48493"
                           zFract="0.38186004"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00995024"
                           y3="2.12033"
                           yFract="0.25122393"
                           z3="6.3254"
                           zFract="0.28467147"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.24872156"
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                           yFract="0.99733412"
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                           xFract="0.0000"
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                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.00124171"
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                           yFract="0.99940047"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.54">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="2.12245"
                           xFract="0.25147512"
                           y3="2.12637"
                           yFract="0.25193957"
                           z3="10.08654"
                           zFract="0.45393969"/>
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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="4.24057"
                           xFract="0.5024372"
                           y3="4.20946"
                           yFract="0.49875118"
                           z3="6.38495"
                           zFract="0.28735149"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.12958"
                           xFract="0.25231991"
                           y3="-0.01682"
                           yFract="-0.00199289"
                           z3="4.18179"
                           zFract="0.18819937"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.33663"
                           xFract="0.75078555"
                           y3="4.22422"
                           yFract="0.5005"
                           z3="4.25336"
                           zFract="0.19142034"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.12327"
                           xFract="0.25157227"
                           y3="6.33621"
                           yFract="0.75073578"
                           z3="6.38543"
                           zFract="0.28737309"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.22931"
                           xFract="0.50110308"
                           y3="2.10932"
                           yFract="0.24991943"
                           z3="4.19707"
                           zFract="0.18888704"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.02882"
                           xFract="0.00341469"
                           y3="0.01242"
                           yFract="0.00147156"
                           z3="6.39425"
                           zFract="0.28777003"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23251"
                           xFract="0.50148223"
                           y3="6.35216"
                           yFract="0.75262559"
                           z3="8.48051"
                           zFract="0.38166112"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00429"
                           xFract="0.00050829"
                           y3="4.20773"
                           yFract="0.49854621"
                           z3="6.4089"
                           zFract="0.28842934"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.34552"
                           xFract="0.75183886"
                           y3="0.0100"
                           yFract="0.00118483"
                           z3="4.22086"
                           zFract="0.1899577"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.14473"
                           xFract="0.25411493"
                           y3="4.26391"
                           yFract="0.50520261"
                           z3="8.45301"
                           zFract="0.38042349"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.34578"
                           xFract="0.75186967"
                           y3="6.35967"
                           yFract="0.7535154"
                           z3="6.36242"
                           zFract="0.28633753"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.34206"
                           xFract="0.75142891"
                           y3="0.01989"
                           yFract="0.00235664"
                           z3="8.65435"
                           zFract="0.3894847"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.12881"
                           xFract="0.25222867"
                           y3="-0.08415"
                           yFract="-0.00997038"
                           z3="8.59005"
                           zFract="0.38659091"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.29347"
                           xFract="0.50870498"
                           y3="2.10439"
                           yFract="0.24933531"
                           z3="8.79023"
                           zFract="0.39559991"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1075"
                           xFract="0.24970379"
                           y3="4.23993"
                           yFract="0.50236137"
                           z3="4.24088"
                           zFract="0.19085869"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.01191"
                           xFract="0.00141114"
                           y3="6.32547"
                           yFract="0.74946327"
                           z3="4.25775"
                           zFract="0.19161791"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="-0.10232"
                           xFract="-0.01212322"
                           y3="2.05847"
                           yFract="0.24389455"
                           z3="8.62945"
                           zFract="0.38836409"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.32202"
                           xFract="0.7490545"
                           y3="2.0746"
                           yFract="0.24580569"
                           z3="6.41696"
                           zFract="0.28879208"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.12708"
                           xFract="0.2520237"
                           y3="2.08117"
                           yFract="0.24658412"
                           z3="6.23328"
                           zFract="0.28052565"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.33018"
                           xFract="0.75002133"
                           y3="4.22992"
                           yFract="0.50117536"
                           z3="8.50221"
                           zFract="0.38263771"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.00763"
                           xFract="-0.00090403"
                           y3="2.12173"
                           yFract="0.25138981"
                           z3="4.24368"
                           zFract="0.1909847"/>
                     <atom elementType="Zn"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.22282"
                           xFract="0.50033412"
                           y3="6.33254"
                           yFract="0.75030095"
                           z3="4.25417"
                           zFract="0.1914568"/>
                     <atom elementType="Zn"
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                           x3="4.24937"
                           xFract="0.50347986"
                           y3="0.04738"
                           yFract="0.00561374"
                           z3="6.44409"
                           zFract="0.29001305"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="-0.01104"
                           xFract="-0.00130806"
                           y3="6.36675"
                           yFract="0.75435427"
                           z3="8.48494"
                           zFract="0.38186049"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.08382"
                           xFract="0.00993128"
                           y3="2.11984"
                           yFract="0.25116588"
                           z3="6.32644"
                           zFract="0.28471827"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.09916"
                           xFract="0.24871564"
                           y3="8.41795"
                           yFract="0.99738744"
                           z3="6.15713"
                           zFract="0.27709856"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00127844"
                           y3="8.43488"
                           yFract="0.99939336"
                           z3="4.25538"
                           zFract="0.19151125"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="0.01606161"
                           y3="0.04948"
                           yFract="0.00586256"
                           z3="8.48802"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a25 a51" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a44" order="S"/>
                     <bond atomRefs2="a26 a46" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a27 a66" order="S"/>
                     <bond atomRefs2="a27 a62" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a27 a42" order="S"/>
                     <bond atomRefs2="a28 a65" order="S"/>
                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a28 a77" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a63" order="S"/>
                     <bond atomRefs2="a29 a70" order="S"/>
                     <bond atomRefs2="a29 a62" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a50" order="S"/>
                     <bond atomRefs2="a30 a44" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a52" order="S"/>
                     <bond atomRefs2="a31 a48" order="S"/>
                     <bond atomRefs2="a31 a68" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a32 a60" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a81" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.56">
                  <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="H"
                           id="a1"
                           x3="2.13006"
                           xFract="0.25237678"
                           y3="2.13408"
                           yFract="0.25285308"
                           z3="10.09078"
                           zFract="0.45413051"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.24102"
                           xFract="0.50249052"
                           y3="4.2083"
                           yFract="0.49861374"
                           z3="6.38542"
                           zFract="0.28737264"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.12961"
                           xFract="0.25232346"
                           y3="-0.01361"
                           yFract="-0.00161256"
                           z3="4.18306"
                           zFract="0.18825653"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.33711"
                           xFract="0.75084242"
                           y3="4.22386"
                           yFract="0.50045735"
                           z3="4.25349"
                           zFract="0.19142619"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.12317"
                           xFract="0.25156043"
                           y3="6.33587"
                           yFract="0.7506955"
                           z3="6.38709"
                           zFract="0.28744779"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2291"
                           xFract="0.5010782"
                           y3="2.10843"
                           yFract="0.24981398"
                           z3="4.19648"
                           zFract="0.18886049"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.02871"
                           xFract="0.00340166"
                           y3="0.0130"
                           yFract="0.00154028"
                           z3="6.39508"
                           zFract="0.28780738"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23236"
                           xFract="0.50146445"
                           y3="6.35325"
                           yFract="0.75275474"
                           z3="8.48249"
                           zFract="0.38175023"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00405"
                           xFract="0.00047986"
                           y3="4.2066"
                           yFract="0.49841232"
                           z3="6.41112"
                           zFract="0.28852925"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.34531"
                           xFract="0.75181398"
                           y3="0.00966"
                           yFract="0.00114455"
                           z3="4.22191"
                           zFract="0.19000495"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.14534"
                           xFract="0.2541872"
                           y3="4.2653"
                           yFract="0.5053673"
                           z3="8.45613"
                           zFract="0.38056391"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.34522"
                           xFract="0.75180332"
                           y3="6.35858"
                           yFract="0.75338626"
                           z3="6.36376"
                           zFract="0.28639784"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.34238"
                           xFract="0.75146682"
                           y3="0.01931"
                           yFract="0.00228791"
                           z3="8.65631"
                           zFract="0.38957291"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.12646"
                           xFract="0.25195024"
                           y3="-0.0828"
                           yFract="-0.00981043"
                           z3="8.59254"
                           zFract="0.38670297"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.29335"
                           xFract="0.50869076"
                           y3="2.10664"
                           yFract="0.2496019"
                           z3="8.79389"
                           zFract="0.39576463"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.10735"
                           xFract="0.24968602"
                           y3="4.24121"
                           yFract="0.50251303"
                           z3="4.24424"
                           zFract="0.1910099"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.01228"
                           xFract="0.00145498"
                           y3="6.32416"
                           yFract="0.74930806"
                           z3="4.25823"
                           zFract="0.19163951"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="-0.09902"
                           xFract="-0.01173223"
                           y3="2.05895"
                           yFract="0.24395142"
                           z3="8.63236"
                           zFract="0.38849505"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.32178"
                           xFract="0.74902607"
                           y3="2.07407"
                           yFract="0.24574289"
                           z3="6.41987"
                           zFract="0.28892304"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.12668"
                           xFract="0.2519763"
                           y3="2.08247"
                           yFract="0.24673815"
                           z3="6.23383"
                           zFract="0.28055041"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.32984"
                           xFract="0.74998104"
                           y3="4.23051"
                           yFract="0.50124526"
                           z3="8.50536"
                           zFract="0.38277948"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.00814"
                           xFract="-0.00096445"
                           y3="2.12082"
                           yFract="0.25128199"
                           z3="4.24519"
                           zFract="0.19105266"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.22374"
                           xFract="0.50044313"
                           y3="6.33226"
                           yFract="0.75026777"
                           z3="4.25536"
                           zFract="0.19151035"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.24859"
                           xFract="0.50338744"
                           y3="0.04671"
                           yFract="0.00553436"
                           z3="6.44662"
                           zFract="0.29012691"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="-0.01053"
                           xFract="-0.00124763"
                           y3="6.36671"
                           yFract="0.75434953"
                           z3="8.48512"
                           zFract="0.38186859"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.08352"
                           xFract="0.00989573"
                           y3="2.11876"
                           yFract="0.25103791"
                           z3="6.32881"
                           zFract="0.28482493"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.09892"
                           xFract="0.2486872"
                           y3="8.41846"
                           yFract="0.99744787"
                           z3="6.15883"
                           zFract="0.27717507"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.01129"
                           xFract="0.00133768"
                           y3="8.43402"
                           yFract="0.99929147"
                           z3="4.25585"
                           zFract="0.1915324"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.13419"
                           xFract="0.01589929"
                           y3="0.04895"
                           yFract="0.00579976"
                           z3="8.48964"
                           zFract="0.38207201"/>
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                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25378318"
                           y3="1.95875"
                           yFract="0.23207938"
                           z3="4.13552"
                           zFract="0.18611701"/>
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                           xFract="0.27474526"
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                           yFract="0.27511019"
                           z3="9.15829"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           xFract="0.49293839"
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                           yFract="0.2550782"
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                           zFract="0.28110306"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           y3="0.0000"
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                           xFract="0.7500"
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                           yFract="0.2500"
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                           xFract="0.74913626"
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                           yFract="0.25381517"
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                           xFract="0.0000"
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                           xFract="0.00190166"
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                           xFract="0.2500"
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                           yFract="0.5000"
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                           xFract="0.25100474"
                           y3="4.18489"
                           yFract="0.49584005"
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                           xFract="0.0000"
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                           xFract="-0.00261137"
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                           xFract="0.25285071"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.57">
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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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                  <atomArray>
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                           xFract="0.25372749"
                           y3="2.14565"
                           yFract="0.25422393"
                           z3="10.09715"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.2417"
                           xFract="0.50257109"
                           y3="4.20657"
                           yFract="0.49840877"
                           z3="6.38613"
                           zFract="0.28740459"/>
                     <atom elementType="Ni"
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                           x3="2.12964"
                           xFract="0.25232701"
                           y3="-0.0088"
                           yFract="-0.00104265"
                           z3="4.18496"
                           zFract="0.18834203"/>
                     <atom elementType="Ni"
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                           x3="6.33783"
                           xFract="0.75092773"
                           y3="4.22332"
                           yFract="0.50039336"
                           z3="4.25369"
                           zFract="0.19143519"/>
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                           x3="2.12302"
                           xFract="0.25154265"
                           y3="6.33536"
                           yFract="0.75063507"
                           z3="6.38959"
                           zFract="0.28756031"/>
                     <atom elementType="Ni"
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                           x3="4.22879"
                           xFract="0.50104147"
                           y3="2.1071"
                           yFract="0.2496564"
                           z3="4.19561"
                           zFract="0.18882133"/>
                     <atom elementType="Ni"
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                           x3="0.02855"
                           xFract="0.0033827"
                           y3="0.01387"
                           yFract="0.00164336"
                           z3="6.39633"
                           zFract="0.28786364"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23214"
                           xFract="0.50143839"
                           y3="6.35489"
                           yFract="0.75294905"
                           z3="8.48546"
                           zFract="0.38188389"/>
                     <atom elementType="Ni"
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                           x3="0.00371"
                           xFract="0.00043957"
                           y3="4.20492"
                           yFract="0.49821327"
                           z3="6.41446"
                           zFract="0.28867957"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.34499"
                           xFract="0.75177607"
                           y3="0.00916"
                           yFract="0.00108531"
                           z3="4.22349"
                           zFract="0.19007606"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.14625"
                           xFract="0.25429502"
                           y3="4.26739"
                           yFract="0.50561493"
                           z3="8.46083"
                           zFract="0.38077543"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.34438"
                           xFract="0.75170379"
                           y3="6.35695"
                           yFract="0.75319313"
                           z3="6.36578"
                           zFract="0.28648875"/>
                     <atom elementType="Mg"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a21"
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.34286"
                           xFract="0.7515237"
                           y3="0.01844"
                           yFract="0.00218483"
                           z3="8.65926"
                           zFract="0.38970567"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a24"
                           x3="2.12292"
                           xFract="0.25153081"
                           y3="-0.08076"
                           yFract="-0.00956872"
                           z3="8.59627"
                           zFract="0.38687084"/>
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                           xFract="0.50866943"
                           y3="2.11002"
                           yFract="0.25000237"
                           z3="8.79939"
                           zFract="0.39601215"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.10712"
                           xFract="0.24965877"
                           y3="4.24313"
                           yFract="0.50274052"
                           z3="4.24929"
                           zFract="0.19123717"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.01284"
                           xFract="0.00152133"
                           y3="6.3222"
                           yFract="0.74907583"
                           z3="4.25896"
                           zFract="0.19167237"/>
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                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a31"
                           x3="-0.09406"
                           xFract="-0.01114455"
                           y3="2.05967"
                           yFract="0.24403673"
                           z3="8.63673"
                           zFract="0.38869172"/>
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                           x3="6.32143"
                           xFract="0.7489846"
                           y3="2.07328"
                           yFract="0.24564929"
                           z3="6.42423"
                           zFract="0.28911926"/>
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                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.2519064"
                           y3="2.08442"
                           yFract="0.24696919"
                           z3="6.23465"
                           zFract="0.28058731"/>
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                           x3="6.32933"
                           xFract="0.74992062"
                           y3="4.23139"
                           yFract="0.50134953"
                           z3="8.51009"
                           zFract="0.38299235"/>
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                           xFract="-0.00105569"
                           y3="2.11944"
                           yFract="0.25111848"
                           z3="4.24745"
                           zFract="0.19115437"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                     <bond atomRefs2="a29 a70" order="S"/>
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                     <bond atomRefs2="a32 a53" order="S"/>
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                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a81" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
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                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.59">
                  <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="H"
                           id="a1"
                           x3="2.14665"
                           xFract="0.25434242"
                           y3="2.15092"
                           yFract="0.25484834"
                           z3="10.10005"
                           zFract="0.4545477"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.24201"
                           xFract="0.50260782"
                           y3="4.20577"
                           yFract="0.49831398"
                           z3="6.38645"
                           zFract="0.28741899"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.12966"
                           xFract="0.25232938"
                           y3="-0.0066"
                           yFract="-0.00078199"
                           z3="4.18583"
                           zFract="0.18838119"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.33816"
                           xFract="0.75096682"
                           y3="4.22307"
                           yFract="0.50036374"
                           z3="4.25378"
                           zFract="0.19143924"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.12296"
                           xFract="0.25153555"
                           y3="6.33513"
                           yFract="0.75060782"
                           z3="6.39073"
                           zFract="0.28761161"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.22865"
                           xFract="0.50102488"
                           y3="2.10649"
                           yFract="0.24958412"
                           z3="4.19521"
                           zFract="0.18880333"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.02848"
                           xFract="0.00337441"
                           y3="0.01427"
                           yFract="0.00169076"
                           z3="6.39689"
                           zFract="0.28788884"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23204"
                           xFract="0.50142654"
                           y3="6.35563"
                           yFract="0.75303673"
                           z3="8.48681"
                           zFract="0.38194464"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00355"
                           xFract="0.00042062"
                           y3="4.20416"
                           yFract="0.49812322"
                           z3="6.41599"
                           zFract="0.28874842"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.34485"
                           xFract="0.75175948"
                           y3="0.00893"
                           yFract="0.00105806"
                           z3="4.22421"
                           zFract="0.19010846"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.14666"
                           xFract="0.2543436"
                           y3="4.26835"
                           yFract="0.50572867"
                           z3="8.46297"
                           zFract="0.38087174"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3440"
                           xFract="0.75165877"
                           y3="6.35621"
                           yFract="0.75310545"
                           z3="6.3667"
                           zFract="0.28653015"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.34307"
                           xFract="0.75154858"
                           y3="0.01804"
                           yFract="0.00213744"
                           z3="8.6606"
                           zFract="0.38976598"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.12131"
                           xFract="0.25134005"
                           y3="-0.07983"
                           yFract="-0.00945853"
                           z3="8.59797"
                           zFract="0.38694734"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.29309"
                           xFract="0.50865995"
                           y3="2.11155"
                           yFract="0.25018365"
                           z3="8.80189"
                           zFract="0.39612466"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.10701"
                           xFract="0.24964573"
                           y3="4.24401"
                           yFract="0.50284479"
                           z3="4.25159"
                           zFract="0.19134068"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.01309"
                           xFract="0.00155095"
                           y3="6.3213"
                           yFract="0.74896919"
                           z3="4.25929"
                           zFract="0.19168722"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="-0.09181"
                           xFract="-0.01087796"
                           y3="2.05999"
                           yFract="0.24407464"
                           z3="8.63872"
                           zFract="0.38878128"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.32127"
                           xFract="0.74896564"
                           y3="2.07292"
                           yFract="0.24560664"
                           z3="6.42621"
                           zFract="0.28920837"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.12581"
                           xFract="0.25187322"
                           y3="2.08531"
                           yFract="0.24707464"
                           z3="6.23502"
                           zFract="0.28060396"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3291"
                           xFract="0.74989336"
                           y3="4.23179"
                           yFract="0.50139692"
                           z3="8.51225"
                           zFract="0.38308956"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.00926"
                           xFract="-0.00109716"
                           y3="2.11882"
                           yFract="0.25104502"
                           z3="4.24848"
                           zFract="0.19120072"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.22576"
                           xFract="0.50068246"
                           y3="6.33166"
                           yFract="0.75019668"
                           z3="4.25797"
                           zFract="0.19162781"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.24687"
                           xFract="0.50318365"
                           y3="0.04527"
                           yFract="0.00536374"
                           z3="6.45214"
                           zFract="0.29037534"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="-0.00942"
                           xFract="-0.00111611"
                           y3="6.36663"
                           yFract="0.75434005"
                           z3="8.4855"
                           zFract="0.38188569"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.08285"
                           xFract="0.00981635"
                           y3="2.1164"
                           yFract="0.25075829"
                           z3="6.33397"
                           zFract="0.28505716"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.09841"
                           xFract="0.24862678"
                           y3="8.41956"
                           yFract="0.9975782"
                           z3="6.16256"
                           zFract="0.27734293"/>
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                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.01236"
                           xFract="0.00146445"
                           y3="8.43214"
                           yFract="0.99906872"
                           z3="4.25688"
                           zFract="0.19157876"/>
                     <atom elementType="O"
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                           xFract="0.01554621"
                           y3="0.04779"
                           yFract="0.00566232"
                           z3="8.49317"
                           zFract="0.38223087"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25360782"
                           y3="1.95526"
                           yFract="0.23166588"
                           z3="4.13557"
                           zFract="0.18611926"/>
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                           xFract="0.27474526"
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                           yFract="0.27534242"
                           z3="9.16155"
                           zFract="0.41231098"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49327962"
                           y3="2.14926"
                           yFract="0.25465166"
                           z3="6.24225"
                           zFract="0.28092934"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75342773"
                           y3="8.42725"
                           yFract="0.99848934"
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                           zFract="0.28113681"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50117536"
                           y3="0.0390"
                           yFract="0.00462085"
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                           zFract="0.18910306"/>
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                           xFract="0.48746919"
                           y3="8.37159"
                           yFract="0.99189455"
                           z3="8.54702"
                           zFract="0.38465437"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="6.32264"
                           xFract="0.74912796"
                           y3="2.14242"
                           yFract="0.25384123"
                           z3="4.20139"
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                     <atom elementType="O"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.61">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.14779"
                           xFract="0.25447749"
                           y3="2.15195"
                           yFract="0.25497038"
                           z3="10.10459"
                           zFract="0.45475203"/>
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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="a3"
                           x3="4.24194"
                           xFract="0.50259953"
                           y3="4.20576"
                           yFract="0.4983128"
                           z3="6.38683"
                           zFract="0.28743609"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.12972"
                           xFract="0.25233649"
                           y3="-0.00736"
                           yFract="-0.00087204"
                           z3="4.18603"
                           zFract="0.18839019"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.33803"
                           xFract="0.75095142"
                           y3="4.2228"
                           yFract="0.50033175"
                           z3="4.25405"
                           zFract="0.1914514"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.12295"
                           xFract="0.25153436"
                           y3="6.33541"
                           yFract="0.750641"
                           z3="6.3908"
                           zFract="0.28761476"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.22871"
                           xFract="0.50103199"
                           y3="2.10625"
                           yFract="0.24955569"
                           z3="4.1956"
                           zFract="0.18882088"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.02822"
                           xFract="0.0033436"
                           y3="0.01419"
                           yFract="0.00168128"
                           z3="6.39739"
                           zFract="0.28791134"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23216"
                           xFract="0.50144076"
                           y3="6.35567"
                           yFract="0.75304147"
                           z3="8.48722"
                           zFract="0.3819631"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0035"
                           xFract="0.00041469"
                           y3="4.20406"
                           yFract="0.49811137"
                           z3="6.41647"
                           zFract="0.28877003"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.34474"
                           xFract="0.75174645"
                           y3="0.00865"
                           yFract="0.00102488"
                           z3="4.22443"
                           zFract="0.19011836"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1469"
                           xFract="0.25437204"
                           y3="4.26817"
                           yFract="0.50570735"
                           z3="8.46363"
                           zFract="0.38090144"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.34392"
                           xFract="0.75164929"
                           y3="6.35602"
                           yFract="0.75308294"
                           z3="6.36697"
                           zFract="0.2865423"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a22"
                           x3="6.34291"
                           xFract="0.75152962"
                           y3="0.01764"
                           yFract="0.00209005"
                           z3="8.66098"
                           zFract="0.38978308"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a24"
                           x3="2.12092"
                           xFract="0.25129384"
                           y3="-0.07906"
                           yFract="-0.0093673"
                           z3="8.59868"
                           zFract="0.3869793"/>
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                           id="a25"
                           x3="4.2935"
                           xFract="0.50870853"
                           y3="2.11187"
                           yFract="0.25022156"
                           z3="8.80225"
                           zFract="0.39614086"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a28"
                           x3="2.10711"
                           xFract="0.24965758"
                           y3="4.24433"
                           yFract="0.5028827"
                           z3="4.25213"
                           zFract="0.19136499"/>
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                           id="a29"
                           x3="0.0131"
                           xFract="0.00155213"
                           y3="6.3211"
                           yFract="0.7489455"
                           z3="4.25937"
                           zFract="0.19169082"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a31"
                           x3="-0.09108"
                           xFract="-0.01079147"
                           y3="2.06006"
                           yFract="0.24408294"
                           z3="8.63941"
                           zFract="0.38881233"/>
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                           id="a32"
                           x3="6.32116"
                           xFract="0.74895261"
                           y3="2.07273"
                           yFract="0.24558412"
                           z3="6.42679"
                           zFract="0.28923447"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.25189455"
                           y3="2.08543"
                           yFract="0.24708886"
                           z3="6.23563"
                           zFract="0.28063141"/>
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                           xFract="0.74991588"
                           y3="4.23183"
                           yFract="0.50140166"
                           z3="8.51265"
                           zFract="0.38310756"/>
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                           xFract="-0.00109953"
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                           yFract="0.2510391"
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                           zFract="0.19121512"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           z3="4.25798"
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                           xFract="0.50317654"
                           y3="0.04532"
                           yFract="0.00536967"
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                           yFract="0.75433886"
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                           xFract="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.62">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="2.14855"
                           xFract="0.25456754"
                           y3="2.15259"
                           yFract="0.25504621"
                           z3="10.10518"
                           zFract="0.45477858"/>
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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="4.24178"
                           xFract="0.50258057"
                           y3="4.20602"
                           yFract="0.4983436"
                           z3="6.38725"
                           zFract="0.287455"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.12975"
                           xFract="0.25234005"
                           y3="-0.00889"
                           yFract="-0.00105332"
                           z3="4.18603"
                           zFract="0.18839019"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.33776"
                           xFract="0.75091943"
                           y3="4.22252"
                           yFract="0.50029858"
                           z3="4.2544"
                           zFract="0.19146715"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.12296"
                           xFract="0.25153555"
                           y3="6.33588"
                           yFract="0.75069668"
                           z3="6.39058"
                           zFract="0.28760486"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.22884"
                           xFract="0.50104739"
                           y3="2.10612"
                           yFract="0.24954028"
                           z3="4.19623"
                           zFract="0.18884923"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0279"
                           xFract="0.00330569"
                           y3="0.01395"
                           yFract="0.00165284"
                           z3="6.39786"
                           zFract="0.28793249"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23231"
                           xFract="0.50145853"
                           y3="6.35551"
                           yFract="0.75302251"
                           z3="8.48738"
                           zFract="0.3819703"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0035"
                           xFract="0.00041469"
                           y3="4.20416"
                           yFract="0.49812322"
                           z3="6.41663"
                           zFract="0.28877723"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.34466"
                           xFract="0.75173697"
                           y3="0.00834"
                           yFract="0.00098815"
                           z3="4.22448"
                           zFract="0.19012061"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.14707"
                           xFract="0.25439218"
                           y3="4.26781"
                           yFract="0.50566469"
                           z3="8.46381"
                           zFract="0.38090954"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.34396"
                           xFract="0.75165403"
                           y3="6.35601"
                           yFract="0.75308175"
                           z3="6.36702"
                           zFract="0.28654455"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.34264"
                           xFract="0.75149763"
                           y3="0.0173"
                           yFract="0.00204976"
                           z3="8.66109"
                           zFract="0.38978803"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.12093"
                           xFract="0.25129502"
                           y3="-0.07834"
                           yFract="-0.00928199"
                           z3="8.59914"
                           zFract="0.3870"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.29413"
                           xFract="0.50878318"
                           y3="2.11182"
                           yFract="0.25021564"
                           z3="8.80194"
                           zFract="0.39612691"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.10728"
                           xFract="0.24967773"
                           y3="4.24448"
                           yFract="0.50290047"
                           z3="4.25212"
                           zFract="0.19136454"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.01303"
                           xFract="0.00154384"
                           y3="6.32112"
                           yFract="0.74894787"
                           z3="4.25937"
                           zFract="0.19169082"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="-0.09085"
                           xFract="-0.01076422"
                           y3="2.06003"
                           yFract="0.24407938"
                           z3="8.63974"
                           zFract="0.38882718"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.32108"
                           xFract="0.74894313"
                           y3="2.0726"
                           yFract="0.24556872"
                           z3="6.42694"
                           zFract="0.28924122"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.12631"
                           xFract="0.25193246"
                           y3="2.08531"
                           yFract="0.24707464"
                           z3="6.23631"
                           zFract="0.28066202"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.32963"
                           xFract="0.74995616"
                           y3="4.23176"
                           yFract="0.50139336"
                           z3="8.51251"
                           zFract="0.38310126"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.00917"
                           xFract="-0.00108649"
                           y3="2.11888"
                           yFract="0.25105213"
                           z3="4.24891"
                           zFract="0.19122007"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.22569"
                           xFract="0.50067417"
                           y3="6.33165"
                           yFract="0.7501955"
                           z3="4.25774"
                           zFract="0.19161746"/>
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                           id="a40"
                           x3="4.24688"
                           xFract="0.50318483"
                           y3="0.04553"
                           yFract="0.00539455"
                           z3="6.4539"
                           zFract="0.29045455"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="-0.00969"
                           xFract="-0.0011481"
                           y3="6.36661"
                           yFract="0.75433768"
                           z3="8.4860"
                           zFract="0.38190819"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.08262"
                           xFract="0.0097891"
                           y3="2.11613"
                           yFract="0.2507263"
                           z3="6.33431"
                           zFract="0.28507246"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.09831"
                           xFract="0.24861493"
                           y3="8.41976"
                           yFract="0.9976019"
                           z3="6.16337"
                           zFract="0.27737939"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.01214"
                           xFract="0.00143839"
                           y3="8.43106"
                           yFract="0.99894076"
                           z3="4.25701"
                           zFract="0.19158461"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="0.01555806"
                           y3="0.04794"
                           yFract="0.00568009"
                           z3="8.4936"
                           zFract="0.38225023"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2535782"
                           y3="1.9559"
                           yFract="0.23174171"
                           z3="4.13572"
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                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a27 a42" order="S"/>
                     <bond atomRefs2="a28 a65" order="S"/>
                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a28 a77" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a63" order="S"/>
                     <bond atomRefs2="a29 a70" order="S"/>
                     <bond atomRefs2="a29 a62" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a50" order="S"/>
                     <bond atomRefs2="a30 a44" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a52" order="S"/>
                     <bond atomRefs2="a31 a48" order="S"/>
                     <bond atomRefs2="a31 a68" order="S"/>
                     <bond atomRefs2="a32 a60" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a81" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.64">
                  <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="H"
                           id="a1"
                           x3="2.15188"
                           xFract="0.25496209"
                           y3="2.15539"
                           yFract="0.25537796"
                           z3="10.10776"
                           zFract="0.45489469"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.24107"
                           xFract="0.50249645"
                           y3="4.20715"
                           yFract="0.49847749"
                           z3="6.38909"
                           zFract="0.2875378"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.12988"
                           xFract="0.25235545"
                           y3="-0.01558"
                           yFract="-0.00184597"
                           z3="4.18599"
                           zFract="0.18838839"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3366"
                           xFract="0.75078199"
                           y3="4.22128"
                           yFract="0.50015166"
                           z3="4.25592"
                           zFract="0.19153555"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.12299"
                           xFract="0.2515391"
                           y3="6.33796"
                           yFract="0.75094313"
                           z3="6.38962"
                           zFract="0.28756166"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2294"
                           xFract="0.50111374"
                           y3="2.10555"
                           yFract="0.24947275"
                           z3="4.1990"
                           zFract="0.1889739"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.02651"
                           xFract="0.003141"
                           y3="0.01292"
                           yFract="0.00153081"
                           z3="6.39991"
                           zFract="0.28802475"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23297"
                           xFract="0.50153673"
                           y3="6.35478"
                           yFract="0.75293602"
                           z3="8.48805"
                           zFract="0.38200045"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00349"
                           xFract="0.00041351"
                           y3="4.20462"
                           yFract="0.49817773"
                           z3="6.41731"
                           zFract="0.28880783"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3443"
                           xFract="0.75169431"
                           y3="0.00699"
                           yFract="0.0008282"
                           z3="4.22469"
                           zFract="0.19013006"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.14782"
                           xFract="0.25448104"
                           y3="4.26625"
                           yFract="0.50547986"
                           z3="8.46459"
                           zFract="0.38094464"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.34412"
                           xFract="0.75167299"
                           y3="6.35597"
                           yFract="0.75307701"
                           z3="6.36726"
                           zFract="0.28655536"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.34142"
                           xFract="0.75135308"
                           y3="0.01577"
                           yFract="0.00186848"
                           z3="8.66162"
                           zFract="0.38981188"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.12096"
                           xFract="0.25129858"
                           y3="-0.07521"
                           yFract="-0.00891114"
                           z3="8.60114"
                           zFract="0.38709001"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2969"
                           xFract="0.50911137"
                           y3="2.11158"
                           yFract="0.2501872"
                           z3="8.80054"
                           zFract="0.39606391"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.10805"
                           xFract="0.24976896"
                           y3="4.24516"
                           yFract="0.50298104"
                           z3="4.25206"
                           zFract="0.19136184"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.01271"
                           xFract="0.00150592"
                           y3="6.32119"
                           yFract="0.74895616"
                           z3="4.25935"
                           zFract="0.19168992"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="-0.08983"
                           xFract="-0.01064336"
                           y3="2.05988"
                           yFract="0.24406161"
                           z3="8.64121"
                           zFract="0.38889334"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.32073"
                           xFract="0.74890166"
                           y3="2.07199"
                           yFract="0.24549645"
                           z3="6.4276"
                           zFract="0.28927093"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1277"
                           xFract="0.25209716"
                           y3="2.08477"
                           yFract="0.24701066"
                           z3="6.2393"
                           zFract="0.28079658"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.33111"
                           xFract="0.75013152"
                           y3="4.23144"
                           yFract="0.50135545"
                           z3="8.5119"
                           zFract="0.38307381"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.00868"
                           xFract="-0.00102844"
                           y3="2.11936"
                           yFract="0.251109"
                           z3="4.24935"
                           zFract="0.19123987"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.22515"
                           xFract="0.50061019"
                           y3="6.33172"
                           yFract="0.75020379"
                           z3="4.25669"
                           zFract="0.19157021"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.24718"
                           xFract="0.50322038"
                           y3="0.04644"
                           yFract="0.00550237"
                           z3="6.45733"
                           zFract="0.29060891"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="-0.01054"
                           xFract="-0.00124882"
                           y3="6.36656"
                           yFract="0.75433175"
                           z3="8.48721"
                           zFract="0.38196265"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.08212"
                           xFract="0.00972986"
                           y3="2.11582"
                           yFract="0.25068957"
                           z3="6.33437"
                           zFract="0.28507516"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.09814"
                           xFract="0.24859479"
                           y3="8.42009"
                           yFract="0.997641"
                           z3="6.16478"
                           zFract="0.27744284"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
                           x3="0.0114"
                           xFract="0.00135071"
                           y3="8.42879"
                           yFract="0.9986718"
                           z3="4.25723"
                           zFract="0.19159451"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.13207"
                           xFract="0.0156481"
                           y3="0.04866"
                           yFract="0.0057654"
                           z3="8.49414"
                           zFract="0.38227453"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25353199"
                           y3="1.95799"
                           yFract="0.23198934"
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                           xFract="0.2745628"
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                           zFract="0.41229568"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           yFract="0.2546173"
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                     <bond atomRefs2="a35 a50" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.65">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.25513033"
                           y3="2.15647"
                           yFract="0.25550592"
                           z3="10.10883"
                           zFract="0.45494284"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.24074"
                           xFract="0.50245735"
                           y3="4.20772"
                           yFract="0.49854502"
                           z3="6.38992"
                           zFract="0.28757516"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1296"
                           xFract="0.25232227"
                           y3="-0.01428"
                           yFract="-0.00169194"
                           z3="4.18617"
                           zFract="0.18839649"/>
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                           x3="6.33636"
                           xFract="0.75075355"
                           y3="4.22111"
                           yFract="0.50013152"
                           z3="4.25654"
                           zFract="0.19156346"/>
                     <atom elementType="Ni"
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                           x3="2.12301"
                           xFract="0.25154147"
                           y3="6.33863"
                           yFract="0.75102251"
                           z3="6.39008"
                           zFract="0.28758236"/>
                     <atom elementType="Ni"
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                           x3="4.22929"
                           xFract="0.50110071"
                           y3="2.10532"
                           yFract="0.2494455"
                           z3="4.19963"
                           zFract="0.18900225"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.02613"
                           xFract="0.00309597"
                           y3="0.01267"
                           yFract="0.00150118"
                           z3="6.40057"
                           zFract="0.28805446"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23282"
                           xFract="0.50151896"
                           y3="6.35477"
                           yFract="0.75293483"
                           z3="8.4885"
                           zFract="0.3820207"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00372"
                           xFract="0.00044076"
                           y3="4.20469"
                           yFract="0.49818602"
                           z3="6.4175"
                           zFract="0.28881638"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.34415"
                           xFract="0.75167654"
                           y3="0.0066"
                           yFract="0.00078199"
                           z3="4.22468"
                           zFract="0.19012961"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.14801"
                           xFract="0.25450355"
                           y3="4.26612"
                           yFract="0.50546445"
                           z3="8.46471"
                           zFract="0.38095005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.34418"
                           xFract="0.75168009"
                           y3="6.35608"
                           yFract="0.75309005"
                           z3="6.36748"
                           zFract="0.28656526"/>
                     <atom elementType="Mg"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.34088"
                           xFract="0.7512891"
                           y3="0.01559"
                           yFract="0.00184716"
                           z3="8.66202"
                           zFract="0.38982988"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a24"
                           x3="2.1212"
                           xFract="0.25132701"
                           y3="-0.07401"
                           yFract="-0.00876896"
                           z3="8.60204"
                           zFract="0.38713051"/>
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                           x3="4.2970"
                           xFract="0.50912322"
                           y3="2.11145"
                           yFract="0.2501718"
                           z3="8.79998"
                           zFract="0.3960387"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a28"
                           x3="2.10842"
                           xFract="0.2498128"
                           y3="4.24499"
                           yFract="0.5029609"
                           z3="4.25189"
                           zFract="0.19135419"/>
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                           id="a29"
                           x3="0.01217"
                           xFract="0.00144194"
                           y3="6.32103"
                           yFract="0.7489372"
                           z3="4.25953"
                           zFract="0.19169802"/>
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                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a31"
                           x3="-0.08958"
                           xFract="-0.01061374"
                           y3="2.05988"
                           yFract="0.24406161"
                           z3="8.64181"
                           zFract="0.38892034"/>
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                           x3="6.32093"
                           xFract="0.74892536"
                           y3="2.07181"
                           yFract="0.24547512"
                           z3="6.42777"
                           zFract="0.28927858"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.25211019"
                           y3="2.08446"
                           yFract="0.24697393"
                           z3="6.24017"
                           zFract="0.28083573"/>
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                           x3="6.33172"
                           xFract="0.75020379"
                           y3="4.23119"
                           yFract="0.50132583"
                           z3="8.5115"
                           zFract="0.38305581"/>
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                           x3="-0.00803"
                           xFract="-0.00095142"
                           y3="2.11929"
                           yFract="0.25110071"
                           z3="4.24956"
                           zFract="0.19124932"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.5006173"
                           y3="6.33172"
                           yFract="0.75020379"
                           z3="4.25638"
                           zFract="0.19155626"/>
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                           xFract="0.50324526"
                           y3="0.0467"
                           yFract="0.00553318"
                           z3="6.45862"
                           zFract="0.29066697"/>
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                     <bond atomRefs2="a15 a62" order="S"/>
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                     <bond atomRefs2="a20 a76" order="S"/>
                     <bond atomRefs2="a20 a49" order="S"/>
                     <bond atomRefs2="a21 a80" order="S"/>
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                     <bond atomRefs2="a21 a74" order="S"/>
                     <bond atomRefs2="a21 a72" order="S"/>
                     <bond atomRefs2="a22 a61" order="S"/>
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                     <bond atomRefs2="a23 a56" order="S"/>
                     <bond atomRefs2="a24 a48" order="S"/>
                     <bond atomRefs2="a25 a61" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
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                     <bond atomRefs2="a26 a46" order="S"/>
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                     <bond atomRefs2="a27 a66" order="S"/>
                     <bond atomRefs2="a27 a62" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a27 a42" order="S"/>
                     <bond atomRefs2="a28 a65" order="S"/>
                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a28 a77" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a63" order="S"/>
                     <bond atomRefs2="a29 a70" order="S"/>
                     <bond atomRefs2="a29 a62" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a50" order="S"/>
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                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a52" order="S"/>
                     <bond atomRefs2="a31 a48" order="S"/>
                     <bond atomRefs2="a31 a68" order="S"/>
                     <bond atomRefs2="a32 a60" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a81" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.67">
                  <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="H"
                           id="a1"
                           x3="2.15821"
                           xFract="0.25571209"
                           y3="2.16015"
                           yFract="0.25594194"
                           z3="10.11355"
                           zFract="0.45515527"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.23961"
                           xFract="0.50232346"
                           y3="4.20967"
                           yFract="0.49877607"
                           z3="6.39287"
                           zFract="0.28770792"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.12862"
                           xFract="0.25220616"
                           y3="-0.00985"
                           yFract="-0.00116706"
                           z3="4.18684"
                           zFract="0.18842664"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3356"
                           xFract="0.75066351"
                           y3="4.22054"
                           yFract="0.50006398"
                           z3="4.25869"
                           zFract="0.19166022"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.12305"
                           xFract="0.25154621"
                           y3="6.34094"
                           yFract="0.75129621"
                           z3="6.39173"
                           zFract="0.28765662"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.22892"
                           xFract="0.50105687"
                           y3="2.10458"
                           yFract="0.24935782"
                           z3="4.20178"
                           zFract="0.18909901"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.02485"
                           xFract="0.00294431"
                           y3="0.01178"
                           yFract="0.00139573"
                           z3="6.40285"
                           zFract="0.28815707"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23231"
                           xFract="0.50145853"
                           y3="6.35485"
                           yFract="0.75294431"
                           z3="8.49017"
                           zFract="0.38209586"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00454"
                           xFract="0.00053791"
                           y3="4.20495"
                           yFract="0.49821682"
                           z3="6.41819"
                           zFract="0.28884743"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.34361"
                           xFract="0.75161256"
                           y3="0.00533"
                           yFract="0.00063152"
                           z3="4.22465"
                           zFract="0.19012826"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.14865"
                           xFract="0.25457938"
                           y3="4.26573"
                           yFract="0.50541825"
                           z3="8.46518"
                           zFract="0.3809712"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.34441"
                           xFract="0.75170735"
                           y3="6.3565"
                           yFract="0.75313981"
                           z3="6.36837"
                           zFract="0.28660531"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.33903"
                           xFract="0.75106991"
                           y3="0.01511"
                           yFract="0.00179028"
                           z3="8.66349"
                           zFract="0.38989604"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.12204"
                           xFract="0.25142654"
                           y3="-0.06982"
                           yFract="-0.00827251"
                           z3="8.60522"
                           zFract="0.38727363"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.29722"
                           xFract="0.50914929"
                           y3="2.11104"
                           yFract="0.25012322"
                           z3="8.79807"
                           zFract="0.39595275"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.10975"
                           xFract="0.24997038"
                           y3="4.24436"
                           yFract="0.50288626"
                           z3="4.25132"
                           zFract="0.19132853"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.01026"
                           xFract="0.00121564"
                           y3="6.32045"
                           yFract="0.74886848"
                           z3="4.26025"
                           zFract="0.19173042"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="-0.08872"
                           xFract="-0.01051185"
                           y3="2.05992"
                           yFract="0.24406635"
                           z3="8.64398"
                           zFract="0.389018"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.32172"
                           xFract="0.74901896"
                           y3="2.07118"
                           yFract="0.24540047"
                           z3="6.42837"
                           zFract="0.28930558"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.12813"
                           xFract="0.2521481"
                           y3="2.08342"
                           yFract="0.24685071"
                           z3="6.24318"
                           zFract="0.2809712"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.33378"
                           xFract="0.75044787"
                           y3="4.23031"
                           yFract="0.50122156"
                           z3="8.51014"
                           zFract="0.3829946"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.0058"
                           xFract="-0.0006872"
                           y3="2.11902"
                           yFract="0.25106872"
                           z3="4.25031"
                           zFract="0.19128308"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.22534"
                           xFract="0.5006327"
                           y3="6.33179"
                           yFract="0.75021209"
                           z3="4.25534"
                           zFract="0.19150945"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.24813"
                           xFract="0.50333294"
                           y3="0.04756"
                           yFract="0.00563507"
                           z3="6.46307"
                           zFract="0.29086724"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="-0.01063"
                           xFract="-0.00125948"
                           y3="6.36676"
                           yFract="0.75435545"
                           z3="8.49121"
                           zFract="0.38214266"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.08204"
                           xFract="0.00972038"
                           y3="2.11541"
                           yFract="0.250641"
                           z3="6.33397"
                           zFract="0.28505716"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.09772"
                           xFract="0.24854502"
                           y3="8.41897"
                           yFract="0.99750829"
                           z3="6.16642"
                           zFract="0.27751665"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.00947"
                           xFract="0.00112204"
                           y3="8.42209"
                           yFract="0.99787796"
                           z3="4.25858"
                           zFract="0.19165527"/>
                     <atom elementType="O"
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                           xFract="0.01584597"
                           y3="0.05074"
                           yFract="0.00601185"
                           z3="8.49581"
                           zFract="0.38234968"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25346209"
                           y3="1.95654"
                           yFract="0.23181754"
                           z3="4.13812"
                           zFract="0.18623402"/>
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                           yFract="0.27507464"
                           z3="9.16703"
                           zFract="0.41255761"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           xFract="0.49355095"
                           y3="2.15041"
                           yFract="0.25478791"
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                           zFract="0.28122547"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.75317417"
                           y3="8.42839"
                           yFract="0.99862441"
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                           zFract="0.28116877"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50108768"
                           y3="0.04486"
                           yFract="0.00531517"
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                           zFract="0.18911161"/>
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                           xFract="0.48742654"
                           y3="8.37444"
                           yFract="0.99223223"
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                           zFract="0.38473357"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           xFract="0.74919787"
                           y3="2.14181"
                           yFract="0.25376896"
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                           zFract="0.18915617"/>
                     <atom elementType="O"
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                           x3="6.23287"
                           xFract="0.73849171"
                           y3="2.04654"
                           yFract="0.24248104"
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="0.01428"
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               <molecule id="calculation.position.68">
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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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                           yFract="0.000609"
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                     <bond atomRefs2="a35 a65" order="S"/>
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                     <bond atomRefs2="a36 a75" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.70">
                  <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="2.15944"
                           xFract="0.25585782"
                           y3="2.16099"
                           yFract="0.25604147"
                           z3="10.11642"
                           zFract="0.45528443"/>
                     <atom elementType="Ni"
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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="a3"
                           x3="4.23934"
                           xFract="0.50229147"
                           y3="4.21016"
                           yFract="0.49883412"
                           z3="6.39373"
                           zFract="0.28774662"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.12836"
                           xFract="0.25217536"
                           y3="-0.00887"
                           yFract="-0.00105095"
                           z3="4.1871"
                           zFract="0.18843834"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3355"
                           xFract="0.75065166"
                           y3="4.22041"
                           yFract="0.50004858"
                           z3="4.25929"
                           zFract="0.19168722"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.12304"
                           xFract="0.25154502"
                           y3="6.34152"
                           yFract="0.75136493"
                           z3="6.39232"
                           zFract="0.28768317"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.22882"
                           xFract="0.50104502"
                           y3="2.10448"
                           yFract="0.24934597"
                           z3="4.20228"
                           zFract="0.18912151"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.02458"
                           xFract="0.00291232"
                           y3="0.01151"
                           yFract="0.00136374"
                           z3="6.40344"
                           zFract="0.28818362"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23216"
                           xFract="0.50144076"
                           y3="6.35502"
                           yFract="0.75296445"
                           z3="8.49075"
                           zFract="0.38212196"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00481"
                           xFract="0.00056991"
                           y3="4.20501"
                           yFract="0.49822393"
                           z3="6.41839"
                           zFract="0.28885644"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.34344"
                           xFract="0.75159242"
                           y3="0.00513"
                           yFract="0.00060782"
                           z3="4.22468"
                           zFract="0.19012961"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1488"
                           xFract="0.25459716"
                           y3="4.26572"
                           yFract="0.50541706"
                           z3="8.46536"
                           zFract="0.3809793"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3445"
                           xFract="0.75171801"
                           y3="6.35667"
                           yFract="0.75315995"
                           z3="6.36882"
                           zFract="0.28662556"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.33857"
                           xFract="0.7510154"
                           y3="0.0152"
                           yFract="0.00180095"
                           z3="8.66403"
                           zFract="0.38992034"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.12225"
                           xFract="0.25145142"
                           y3="-0.06872"
                           yFract="-0.00814218"
                           z3="8.60615"
                           zFract="0.38731548"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.29711"
                           xFract="0.50913626"
                           y3="2.11099"
                           yFract="0.2501173"
                           z3="8.79762"
                           zFract="0.39593249"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.11013"
                           xFract="0.2500154"
                           y3="4.24413"
                           yFract="0.502859"
                           z3="4.25121"
                           zFract="0.19132358"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0097"
                           xFract="0.00114929"
                           y3="6.32022"
                           yFract="0.74884123"
                           z3="4.26056"
                           zFract="0.19174437"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="-0.08848"
                           xFract="-0.01048341"
                           y3="2.05995"
                           yFract="0.24406991"
                           z3="8.64466"
                           zFract="0.3890486"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.32205"
                           xFract="0.74905806"
                           y3="2.07103"
                           yFract="0.2453827"
                           z3="6.42855"
                           zFract="0.28931368"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.12814"
                           xFract="0.25214929"
                           y3="2.08321"
                           yFract="0.24682583"
                           z3="6.24398"
                           zFract="0.2810072"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.33429"
                           xFract="0.75050829"
                           y3="4.23007"
                           yFract="0.50119313"
                           z3="8.50984"
                           zFract="0.3829811"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.00525"
                           xFract="-0.00062204"
                           y3="2.11887"
                           yFract="0.25105095"
                           z3="4.2505"
                           zFract="0.19129163"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.22524"
                           xFract="0.50062085"
                           y3="6.33188"
                           yFract="0.75022275"
                           z3="4.2552"
                           zFract="0.19150315"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.24833"
                           xFract="0.50335664"
                           y3="0.04774"
                           yFract="0.0056564"
                           z3="6.46416"
                           zFract="0.29091629"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="-0.01056"
                           xFract="-0.00125118"
                           y3="6.36689"
                           yFract="0.75437085"
                           z3="8.49223"
                           zFract="0.38218857"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.08212"
                           xFract="0.00972986"
                           y3="2.11535"
                           yFract="0.25063389"
                           z3="6.33384"
                           zFract="0.28505131"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.09762"
                           xFract="0.24853318"
                           y3="8.41875"
                           yFract="0.99748223"
                           z3="6.16672"
                           zFract="0.27753015"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="0.0091"
                           xFract="0.0010782"
                           y3="8.42061"
                           yFract="0.99770261"
                           z3="4.25895"
                           zFract="0.19167192"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.13412"
                           xFract="0.015891"
                           y3="0.05126"
                           yFract="0.00607346"
                           z3="8.49627"
                           zFract="0.38237039"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="2.13906"
                           xFract="0.25344313"
                           y3="1.95625"
                           yFract="0.23178318"
                           z3="4.13869"
                           zFract="0.18625968"/>
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                           x3="2.31655"
                           xFract="0.27447275"
                           y3="2.32135"
                           yFract="0.27504147"
                           z3="9.16687"
                           zFract="0.41255041"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a53"
                           x3="4.16567"
                           xFract="0.4935628"
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                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a52" order="S"/>
                     <bond atomRefs2="a31 a48" order="S"/>
                     <bond atomRefs2="a31 a68" order="S"/>
                     <bond atomRefs2="a32 a60" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a81" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.72">
                  <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="H"
                           id="a1"
                           x3="2.16024"
                           xFract="0.25595261"
                           y3="2.16154"
                           yFract="0.25610664"
                           z3="10.11752"
                           zFract="0.45533393"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.23943"
                           xFract="0.50230213"
                           y3="4.21019"
                           yFract="0.49883768"
                           z3="6.39419"
                           zFract="0.28776733"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.12839"
                           xFract="0.25217891"
                           y3="-0.0105"
                           yFract="-0.00124408"
                           z3="4.18743"
                           zFract="0.1884532"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.33593"
                           xFract="0.75070261"
                           y3="4.22052"
                           yFract="0.50006161"
                           z3="4.25941"
                           zFract="0.19169262"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.12294"
                           xFract="0.25153318"
                           y3="6.34126"
                           yFract="0.75133412"
                           z3="6.39281"
                           zFract="0.28770522"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.22889"
                           xFract="0.50105332"
                           y3="2.1049"
                           yFract="0.24939573"
                           z3="4.20227"
                           zFract="0.18912106"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.02485"
                           xFract="0.00294431"
                           y3="0.01132"
                           yFract="0.00134123"
                           z3="6.40354"
                           zFract="0.28818812"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2322"
                           xFract="0.5014455"
                           y3="6.35561"
                           yFract="0.75303436"
                           z3="8.49139"
                           zFract="0.38215077"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0050"
                           xFract="0.00059242"
                           y3="4.20494"
                           yFract="0.49821564"
                           z3="6.4185"
                           zFract="0.28886139"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3433"
                           xFract="0.75157583"
                           y3="0.00564"
                           yFract="0.00066825"
                           z3="4.22487"
                           zFract="0.19013816"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.14876"
                           xFract="0.25459242"
                           y3="4.26612"
                           yFract="0.50546445"
                           z3="8.46561"
                           zFract="0.38099055"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.34459"
                           xFract="0.75172867"
                           y3="6.35694"
                           yFract="0.75319194"
                           z3="6.36978"
                           zFract="0.28666877"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.33873"
                           xFract="0.75103436"
                           y3="0.01607"
                           yFract="0.00190403"
                           z3="8.66473"
                           zFract="0.38995185"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1222"
                           xFract="0.2514455"
                           y3="-0.06869"
                           yFract="-0.00813863"
                           z3="8.60657"
                           zFract="0.38733438"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.29685"
                           xFract="0.50910545"
                           y3="2.11125"
                           yFract="0.2501481"
                           z3="8.79778"
                           zFract="0.39593969"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1103"
                           xFract="0.25003555"
                           y3="4.24391"
                           yFract="0.50283294"
                           z3="4.25139"
                           zFract="0.19133168"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00948"
                           xFract="0.00112322"
                           y3="6.31992"
                           yFract="0.74880569"
                           z3="4.26112"
                           zFract="0.19176958"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="-0.08837"
                           xFract="-0.01047038"
                           y3="2.06008"
                           yFract="0.24408531"
                           z3="8.6452"
                           zFract="0.38907291"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.32255"
                           xFract="0.7491173"
                           y3="2.07113"
                           yFract="0.24539455"
                           z3="6.42868"
                           zFract="0.28931953"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.12793"
                           xFract="0.25212441"
                           y3="2.08349"
                           yFract="0.246859"
                           z3="6.24414"
                           zFract="0.2810144"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.33415"
                           xFract="0.75049171"
                           y3="4.23008"
                           yFract="0.50119431"
                           z3="8.51014"
                           zFract="0.3829946"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.00544"
                           xFract="-0.00064455"
                           y3="2.11858"
                           yFract="0.25101659"
                           z3="4.25049"
                           zFract="0.19129118"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2246"
                           xFract="0.50054502"
                           y3="6.33224"
                           yFract="0.7502654"
                           z3="4.25574"
                           zFract="0.19152745"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.24828"
                           xFract="0.50335071"
                           y3="0.04756"
                           yFract="0.00563507"
                           z3="6.46392"
                           zFract="0.29090549"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="-0.01028"
                           xFract="-0.00121801"
                           y3="6.36725"
                           yFract="0.75441351"
                           z3="8.49309"
                           zFract="0.38222727"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.08249"
                           xFract="0.0097737"
                           y3="2.11544"
                           yFract="0.25064455"
                           z3="6.33361"
                           zFract="0.28504095"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.09755"
                           xFract="0.24852488"
                           y3="8.41885"
                           yFract="0.99749408"
                           z3="6.16662"
                           zFract="0.27752565"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.00923"
                           xFract="0.0010936"
                           y3="8.42011"
                           yFract="0.99764336"
                           z3="4.25938"
                           zFract="0.19169127"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.13431"
                           xFract="0.01591351"
                           y3="0.05159"
                           yFract="0.00611256"
                           z3="8.49674"
                           zFract="0.38239154"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25342062"
                           y3="1.95656"
                           yFract="0.23181991"
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                           zFract="0.18629253"/>
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                           xFract="0.27452725"
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                           yFract="0.27502962"
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                           zFract="0.41256841"/>
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           yFract="0.2548827"
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                     <atom elementType="O"
                           id="a76"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a77"
                           x3="4.25483"
                           xFract="0.50412678"
                           y3="4.17665"
                           yFract="0.49486374"
                           z3="4.23391"
                           zFract="0.190545"/>
                     <atom elementType="O"
                           id="a78"
                           x3="4.28279"
                           xFract="0.50743957"
                           y3="4.32382"
                           yFract="0.51230095"
                           z3="8.50485"
                           zFract="0.38275653"/>
                     <atom elementType="O"
                           id="a79"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a80"
                           x3="6.27817"
                           xFract="0.743859"
                           y3="6.31326"
                           yFract="0.74801659"
                           z3="4.24914"
                           zFract="0.19123042"/>
                     <atom elementType="O"
                           id="a81"
                           x3="6.31431"
                           xFract="0.748141"
                           y3="6.42176"
                           yFract="0.76087204"
                           z3="8.5105"
                           zFract="0.3830108"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a51" order="S"/>
                     <bond atomRefs2="a2 a49" order="S"/>
                     <bond atomRefs2="a2 a42" order="S"/>
                     <bond atomRefs2="a2 a46" order="S"/>
                     <bond atomRefs2="a2 a66" order="S"/>
                     <bond atomRefs2="a3 a53" order="S"/>
                     <bond atomRefs2="a3 a78" order="S"/>
                     <bond atomRefs2="a3 a73" order="S"/>
                     <bond atomRefs2="a3 a75" order="S"/>
                     <bond atomRefs2="a3 a65" order="S"/>
                     <bond atomRefs2="a4 a50" order="S"/>
                     <bond atomRefs2="a4 a44" order="S"/>
                     <bond atomRefs2="a4 a57" order="S"/>
                     <bond atomRefs2="a5 a75" order="S"/>
                     <bond atomRefs2="a5 a67" order="S"/>
                     <bond atomRefs2="a5 a80" order="S"/>
                     <bond atomRefs2="a5 a74" order="S"/>
                     <bond atomRefs2="a5 a60" order="S"/>
                     <bond atomRefs2="a5 a77" order="S"/>
                     <bond atomRefs2="a6 a65" order="S"/>
                     <bond atomRefs2="a6 a45" order="S"/>
                     <bond atomRefs2="a6 a70" order="S"/>
                     <bond atomRefs2="a6 a71" order="S"/>
                     <bond atomRefs2="a6 a63" order="S"/>
                     <bond atomRefs2="a6 a73" order="S"/>
                     <bond atomRefs2="a7 a60" order="S"/>
                     <bond atomRefs2="a7 a57" order="S"/>
                     <bond atomRefs2="a7 a52" order="S"/>
                     <bond atomRefs2="a7 a77" order="S"/>
                     <bond atomRefs2="a7 a53" order="S"/>
                     <bond atomRefs2="a7 a50" order="S"/>
                     <bond atomRefs2="a8 a48" order="S"/>
                     <bond atomRefs2="a8 a43" order="S"/>
                     <bond atomRefs2="a9 a58" order="S"/>
                     <bond atomRefs2="a9 a81" order="S"/>
                     <bond atomRefs2="a9 a78" order="S"/>
                     <bond atomRefs2="a9 a73" order="S"/>
                     <bond atomRefs2="a9 a71" order="S"/>
                     <bond atomRefs2="a10 a65" order="S"/>
                     <bond atomRefs2="a10 a63" order="S"/>
                     <bond atomRefs2="a10 a43" order="S"/>
                     <bond atomRefs2="a10 a68" order="S"/>
                     <bond atomRefs2="a11 a79" order="S"/>
                     <bond atomRefs2="a11 a74" order="S"/>
                     <bond atomRefs2="a11 a76" order="S"/>
                     <bond atomRefs2="a11 a59" order="S"/>
                     <bond atomRefs2="a12 a60" order="S"/>
                     <bond atomRefs2="a12 a54" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a57" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a13 a69" order="S"/>
                     <bond atomRefs2="a13 a64" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a66" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a76" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a14 a72" order="S"/>
                     <bond atomRefs2="a14 a76" order="S"/>
                     <bond atomRefs2="a14 a74" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a52" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a77" order="S"/>
                     <bond atomRefs2="a14 a64" order="S"/>
                     <bond atomRefs2="a15 a62" order="S"/>
                     <bond atomRefs2="a15 a66" order="S"/>
                     <bond atomRefs2="a15 a69" order="S"/>
                     <bond atomRefs2="a16 a65" order="S"/>
                     <bond atomRefs2="a16 a71" order="S"/>
                     <bond atomRefs2="a16 a51" order="S"/>
                     <bond atomRefs2="a16 a68" order="S"/>
                     <bond atomRefs2="a16 a78" order="S"/>
                     <bond atomRefs2="a17 a60" order="S"/>
                     <bond atomRefs2="a17 a59" order="S"/>
                     <bond atomRefs2="a17 a54" order="S"/>
                     <bond atomRefs2="a17 a52" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a74" order="S"/>
                     <bond atomRefs2="a18 a55" order="S"/>
                     <bond atomRefs2="a18 a75" order="S"/>
                     <bond atomRefs2="a18 a81" order="S"/>
                     <bond atomRefs2="a18 a73" order="S"/>
                     <bond atomRefs2="a18 a80" order="S"/>
                     <bond atomRefs2="a19 a57" order="S"/>
                     <bond atomRefs2="a19 a56" order="S"/>
                     <bond atomRefs2="a19 a52" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a54" order="S"/>
                     <bond atomRefs2="a19 a44" order="S"/>
                     <bond atomRefs2="a20 a52" order="S"/>
                     <bond atomRefs2="a20 a56" order="S"/>
                     <bond atomRefs2="a20 a59" order="S"/>
                     <bond atomRefs2="a20 a76" order="S"/>
                     <bond atomRefs2="a20 a49" order="S"/>
                     <bond atomRefs2="a21 a80" order="S"/>
                     <bond atomRefs2="a21 a79" order="S"/>
                     <bond atomRefs2="a21 a74" order="S"/>
                     <bond atomRefs2="a21 a72" order="S"/>
                     <bond atomRefs2="a22 a61" order="S"/>
                     <bond atomRefs2="a23 a59" order="S"/>
                     <bond atomRefs2="a23 a54" order="S"/>
                     <bond atomRefs2="a23 a56" order="S"/>
                     <bond atomRefs2="a24 a48" order="S"/>
                     <bond atomRefs2="a25 a61" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a44" order="S"/>
                     <bond atomRefs2="a26 a46" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a27 a66" order="S"/>
                     <bond atomRefs2="a27 a62" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a27 a42" order="S"/>
                     <bond atomRefs2="a28 a65" order="S"/>
                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a28 a77" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a63" order="S"/>
                     <bond atomRefs2="a29 a70" order="S"/>
                     <bond atomRefs2="a29 a62" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a50" order="S"/>
                     <bond atomRefs2="a30 a44" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a52" order="S"/>
                     <bond atomRefs2="a31 a48" order="S"/>
                     <bond atomRefs2="a31 a68" order="S"/>
                     <bond atomRefs2="a32 a60" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a81" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H 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="81">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 81</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="81">0.000 0.006 -0.003 0.001 0.002 -0.000 -0.000 -0.002 0.005 0.004 0.008 0.003 0.003 0.001 0.002 -0.000 -0.001 0.001 -0.000 0.003 -0.000 -0.002 0.011 0.013 -0.003 -0.003 -0.005 0.007 0.001 -0.003 -0.000 -0.001 -0.001 0.002 0.003 0.001 0.006 0.001 0.004 0.007 0.008 0.010 0.001 0.003 0.012 0.005 0.007 0.005 0.008 0.010 0.001 0.007 0.009 0.002 0.004 0.000 0.010 0.002 0.006 0.009 0.000 0.001 0.003 0.002 0.003 0.009 -0.003 -0.004 0.002 0.006 0.011 0.001 0.015 0.012 0.004 0.003 0.011 0.005 0.002 0.004 0.005</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="81">-0.000 0.007 -0.005 -0.001 0.002 -0.001 -0.001 -0.004 0.009 0.010 0.007 0.006 0.002 0.002 0.002 0.001 0.001 0.002 -0.000 0.004 -0.000 -0.000 0.008 0.004 0.002 -0.002 -0.004 0.006 0.002 -0.004 -0.002 -0.000 0.000 0.004 0.009 0.006 0.006 0.004 0.007 0.009 -0.000 0.192 0.009 0.061 0.120 0.069 0.063 0.092 0.159 0.116 -0.000 0.105 0.120 0.038 0.055 0.007 0.114 0.047 0.054 0.096 -0.034 0.039 0.009 0.067 0.031 0.142 -0.089 -0.055 0.027 0.029 0.134 0.015 0.213 0.161 0.067 0.034 0.088 0.067 -0.007 0.035 0.049</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="81">0.000 1.505 1.430 0.853 1.305 1.516 1.395 1.424 1.152 -1.258 1.243 0.002 0.000 0.001 0.000 0.001 0.000 0.001 -0.000 0.001 -0.000 0.284 -0.183 0.204 -0.245 0.213 0.542 -0.318 -0.487 0.607 -0.231 0.001 0.001 0.014 0.012 0.008 0.001 0.018 0.006 0.011 -0.004 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="81">0.000 1.519 1.422 0.853 1.309 1.515 1.394 1.418 1.166 -1.243 1.258 0.011 0.006 0.004 0.004 0.002 0.000 0.004 -0.001 0.008 -0.001 0.282 -0.164 0.221 -0.246 0.207 0.533 -0.305 -0.485 0.600 -0.234 -0.000 0.001 0.019 0.024 0.015 0.013 0.023 0.018 0.027 0.004 0.201 0.009 0.064 0.132 0.074 0.070 0.097 0.167 0.125 0.001 0.112 0.129 0.039 0.060 0.007 0.124 0.049 0.061 0.105 -0.033 0.039 0.012 0.069 0.034 0.150 -0.092 -0.059 0.028 0.035 0.145 0.016 0.227 0.174 0.072 0.037 0.099 0.072 -0.005 0.039 0.054</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.280</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">2.635</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">11.026</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">13.941</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-427.13471989</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-427.12431238</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-427.12951614</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.5209</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.4007940E-03</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="H"
                        id="a1"
                        x3="2.16024"
                        xFract="0.25595261"
                        y3="2.16154"
                        yFract="0.25610664"
                        z3="10.11752"
                        zFract="0.45533393"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="4.23943"
                        xFract="0.50230213"
                        y3="4.21019"
                        yFract="0.49883768"
                        z3="6.39419"
                        zFract="0.28776733"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="2.12839"
                        xFract="0.25217891"
                        y3="-0.0105"
                        yFract="-0.00124408"
                        z3="4.18743"
                        zFract="0.1884532"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="6.33593"
                        xFract="0.75070261"
                        y3="4.22052"
                        yFract="0.50006161"
                        z3="4.25941"
                        zFract="0.19169262"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="2.12294"
                        xFract="0.25153318"
                        y3="6.34126"
                        yFract="0.75133412"
                        z3="6.39281"
                        zFract="0.28770522"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="4.22889"
                        xFract="0.50105332"
                        y3="2.1049"
                        yFract="0.24939573"
                        z3="4.20227"
                        zFract="0.18912106"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="0.02485"
                        xFract="0.00294431"
                        y3="0.01132"
                        yFract="0.00134123"
                        z3="6.40354"
                        zFract="0.28818812"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="4.2322"
                        xFract="0.5014455"
                        y3="6.35561"
                        yFract="0.75303436"
                        z3="8.49139"
                        zFract="0.38215077"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="0.0050"
                        xFract="0.00059242"
                        y3="4.20494"
                        yFract="0.49821564"
                        z3="6.4185"
                        zFract="0.28886139"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a12"
                        x3="6.3433"
                        xFract="0.75157583"
                        y3="0.00564"
                        yFract="0.00066825"
                        z3="4.22487"
                        zFract="0.19013816"/>
                  <atom elementType="Mg"
                        id="a13"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a14"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a15"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a16"
                        x3="2.14876"
                        xFract="0.25459242"
                        y3="4.26612"
                        yFract="0.50546445"
                        z3="8.46561"
                        zFract="0.38099055"/>
                  <atom elementType="Mg"
                        id="a17"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a18"
                        x3="6.34459"
                        xFract="0.75172867"
                        y3="6.35694"
                        yFract="0.75319194"
                        z3="6.36978"
                        zFract="0.28666877"/>
                  <atom elementType="Mg"
                        id="a19"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a20"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a21"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="6.33873"
                        xFract="0.75103436"
                        y3="0.01607"
                        yFract="0.00190403"
                        z3="8.66473"
                        zFract="0.38995185"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="2.1222"
                        xFract="0.2514455"
                        y3="-0.06869"
                        yFract="-0.00813863"
                        z3="8.60657"
                        zFract="0.38733438"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="4.29685"
                        xFract="0.50910545"
                        y3="2.11125"
                        yFract="0.2501481"
                        z3="8.79778"
                        zFract="0.39593969"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
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      </module>
   </module>
</module>
