<?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>
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               </parameter>
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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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                  <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>
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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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                           z3="9.5462"
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                           y3="6.32104"
                           yFract="0.74893839"
                           z3="6.3427"
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                           y3="4.2200"
                           yFract="0.5000"
                           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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                           y3="2.12505"
                           yFract="0.25178318"
                           z3="6.32581"
                           zFract="0.28468992"/>
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                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           y3="4.23041"
                           yFract="0.50123341"
                           z3="6.37504"
                           zFract="0.28690549"/>
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                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49996327"
                           y3="4.23368"
                           yFract="0.50162085"
                           z3="6.38557"
                           zFract="0.28737939"/>
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                           y3="6.34729"
                           yFract="0.75204858"
                           z3="8.51337"
                           zFract="0.38313996"/>
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                           xFract="0.00116232"
                           y3="2.11549"
                           yFract="0.25065047"
                           z3="4.18361"
                           zFract="0.18828128"/>
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                           x3="6.38539"
                           xFract="0.7565628"
                           y3="6.30893"
                           yFract="0.74750355"
                           z3="6.34649"
                           zFract="0.28562061"/>
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                           id="a13"
                           x3="4.1933"
                           xFract="0.49683649"
                           y3="6.33055"
                           yFract="0.75006517"
                           z3="4.25749"
                           zFract="0.19160621"/>
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                           id="a14"
                           x3="2.06965"
                           xFract="0.24521919"
                           y3="0.00334"
                           yFract="0.00039573"
                           z3="8.42316"
                           zFract="0.37908011"/>
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                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a16"
                           x3="6.3641"
                           xFract="0.75404028"
                           y3="8.43674"
                           yFract="0.99961374"
                           z3="8.45762"
                           zFract="0.38063096"/>
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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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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a19"
                           x3="4.20591"
                           xFract="0.49833057"
                           y3="6.33036"
                           yFract="0.75004265"
                           z3="8.4061"
                           zFract="0.37831233"/>
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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="0.49809242"
                           y3="2.11021"
                           yFract="0.25002488"
                           z3="8.42313"
                           zFract="0.37907876"/>
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                           id="a22"
                           x3="2.10494"
                           xFract="0.24940047"
                           y3="8.43571"
                           yFract="0.99949171"
                           z3="4.20849"
                           zFract="0.18940099"/>
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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="2.10198"
                           xFract="0.24904976"
                           y3="4.22247"
                           yFract="0.50029265"
                           z3="4.22668"
                           zFract="0.19021962"/>
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                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a26"
                           x3="8.43915"
                           xFract="0.99989929"
                           y3="2.10389"
                           yFract="0.24927607"
                           z3="8.61372"
                           zFract="0.38765617"/>
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                           id="a27"
                           x3="4.21455"
                           xFract="0.49935427"
                           y3="8.43943"
                           yFract="0.99993246"
                           z3="6.38517"
                           zFract="0.28736139"/>
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                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a30"
                           x3="0.02504"
                           xFract="0.00296682"
                           y3="6.30183"
                           yFract="0.74666232"
                           z3="4.19797"
                           zFract="0.18892754"/>
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                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00286137"
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                           y3="4.21398"
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                           z3="8.49293"
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                           xFract="0.49793839"
                           y3="2.09493"
                           yFract="0.24821445"
                           z3="4.23125"
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                           xFract="0.75149289"
                           y3="4.22013"
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                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
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                     <bond atomRefs2="a37 a67" order="S"/>
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                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
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                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a40 a75" order="S"/>
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                     <bond atomRefs2="a41 a71" order="S"/>
                     <bond atomRefs2="a41 a78" 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.4">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="6.38471"
                           xFract="0.75648223"
                           y3="2.09908"
                           yFract="0.24870616"
                           z3="9.53902"
                           zFract="0.42929883"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.10118"
                           xFract="0.24895498"
                           y3="6.32213"
                           yFract="0.74906754"
                           z3="6.3373"
                           zFract="0.28520702"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.08796"
                           xFract="0.24738863"
                           y3="2.12379"
                           yFract="0.25163389"
                           z3="6.32155"
                           zFract="0.2844982"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.03068"
                           xFract="0.00363507"
                           y3="4.23223"
                           yFract="0.50144905"
                           z3="6.36557"
                           zFract="0.2864793"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21408"
                           xFract="0.49929858"
                           y3="4.23719"
                           yFract="0.50203673"
                           z3="6.37767"
                           zFract="0.28702385"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="8.43589"
                           xFract="0.99951303"
                           y3="6.34696"
                           yFract="0.75200948"
                           z3="8.51919"
                           zFract="0.38340189"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.00925"
                           xFract="0.00109597"
                           y3="2.11348"
                           yFract="0.25041232"
                           z3="4.17592"
                           zFract="0.18793519"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.38285"
                           xFract="0.75626185"
                           y3="6.30987"
                           yFract="0.74761493"
                           z3="6.34081"
                           zFract="0.28536499"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.19108"
                           xFract="0.49657346"
                           y3="6.32931"
                           yFract="0.74991825"
                           z3="4.25629"
                           zFract="0.19155221"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.06753"
                           xFract="0.24496801"
                           y3="0.00137"
                           yFract="0.00016232"
                           z3="8.41611"
                           zFract="0.37876283"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.36664"
                           xFract="0.75434123"
                           y3="8.36578"
                           yFract="0.99120616"
                           z3="8.42969"
                           zFract="0.37937399"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.20334"
                           xFract="0.49802607"
                           y3="6.32938"
                           yFract="0.74992654"
                           z3="8.39791"
                           zFract="0.37794374"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.13672"
                           xFract="0.4901327"
                           y3="2.11173"
                           yFract="0.25020498"
                           z3="8.39592"
                           zFract="0.37785419"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10547"
                           xFract="0.24946327"
                           y3="8.43387"
                           yFract="0.9992737"
                           z3="4.20753"
                           zFract="0.18935779"/>
                     <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="2.10394"
                           xFract="0.24928199"
                           y3="4.22518"
                           yFract="0.50061374"
                           z3="4.22432"
                           zFract="0.19011341"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.05694"
                           xFract="0.00674645"
                           y3="2.10383"
                           yFract="0.24926896"
                           z3="8.60475"
                           zFract="0.38725248"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.20879"
                           xFract="0.4986718"
                           y3="8.43557"
                           yFract="0.99947512"
                           z3="6.37759"
                           zFract="0.28702025"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.02679"
                           xFract="0.00317417"
                           y3="6.30175"
                           yFract="0.74665284"
                           z3="4.19554"
                           zFract="0.18881818"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.03213"
                           xFract="0.00380687"
                           y3="0.00279"
                           yFract="0.00033057"
                           z3="6.35434"
                           zFract="0.2859739"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.37047"
                           xFract="0.75479502"
                           y3="4.29471"
                           yFract="0.5088519"
                           z3="8.47034"
                           zFract="0.38120342"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.20106"
                           xFract="0.49775592"
                           y3="2.09607"
                           yFract="0.24834953"
                           z3="4.22635"
                           zFract="0.19020477"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3415"
                           xFract="0.75136256"
                           y3="4.22128"
                           yFract="0.50015166"
                           z3="4.24258"
                           zFract="0.19093519"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3221"
                           xFract="0.74906398"
                           y3="8.4298"
                           yFract="0.99879147"
                           z3="4.21738"
                           zFract="0.18980108"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.37554"
                           xFract="0.75539573"
                           y3="2.1196"
                           yFract="0.25113744"
                           z3="6.28559"
                           zFract="0.28287984"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.05923"
                           xFract="0.2439846"
                           y3="4.19961"
                           yFract="0.49758412"
                           z3="8.46377"
                           zFract="0.38090774"/>
                     <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="0.03044"
                           xFract="0.00360664"
                           y3="2.15183"
                           yFract="0.25495616"
                           z3="6.16539"
                           zFract="0.2774703"/>
                     <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="2.11477"
                           xFract="0.25056517"
                           y3="0.00402"
                           yFract="0.0004763"
                           z3="6.36167"
                           zFract="0.28630378"/>
                     <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="0.03783"
                           xFract="0.00448223"
                           y3="0.17369"
                           yFract="0.02057938"
                           z3="4.19426"
                           zFract="0.18876058"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="-0.00130687"
                           y3="8.31838"
                           yFract="0.98559005"
                           z3="8.51118"
                           zFract="0.3830414"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24977488"
                           y3="2.16426"
                           yFract="0.25642891"
                           z3="4.22909"
                           zFract="0.19032808"/>
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                           x3="2.05731"
                           xFract="0.24375711"
                           y3="2.09468"
                           yFract="0.24818483"
                           z3="8.51185"
                           zFract="0.38307156"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.21731"
                           xFract="0.49968128"
                           y3="2.23717"
                           yFract="0.26506754"
                           z3="6.40476"
                           zFract="0.28824302"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="6.34953"
                           xFract="0.75231398"
                           y3="8.43223"
                           yFract="0.99907938"
                           z3="6.39599"
                           zFract="0.28784833"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49644076"
                           y3="8.4000"
                           yFract="0.99526066"
                           z3="4.29279"
                           zFract="0.19319487"/>
                     <atom elementType="O"
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                           x3="4.23127"
                           xFract="0.50133531"
                           y3="0.01374"
                           yFract="0.00162796"
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a40 a75" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a41 a51" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                     <bond atomRefs2="a41 a78" 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.6">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.3910"
                           xFract="0.75722749"
                           y3="2.1039"
                           yFract="0.24927725"
                           z3="9.60731"
                           zFract="0.43237219"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.10339"
                           xFract="0.24921682"
                           y3="6.32285"
                           yFract="0.74915284"
                           z3="6.3340"
                           zFract="0.28505851"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.08761"
                           xFract="0.24734716"
                           y3="2.12298"
                           yFract="0.25153791"
                           z3="6.31697"
                           zFract="0.28429208"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.03377"
                           xFract="0.00400118"
                           y3="4.23302"
                           yFract="0.50154265"
                           z3="6.35917"
                           zFract="0.28619127"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21111"
                           xFract="0.49894668"
                           y3="4.23789"
                           yFract="0.50211967"
                           z3="6.3744"
                           zFract="0.28687669"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="8.4359"
                           xFract="0.99951422"
                           y3="6.34751"
                           yFract="0.75207464"
                           z3="8.52382"
                           zFract="0.38361026"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.00978"
                           xFract="0.00115877"
                           y3="2.11261"
                           yFract="0.25030924"
                           z3="4.17254"
                           zFract="0.18778308"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.38113"
                           xFract="0.75605806"
                           y3="6.31048"
                           yFract="0.7476872"
                           z3="6.33433"
                           zFract="0.28507336"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.18946"
                           xFract="0.49638152"
                           y3="6.32847"
                           yFract="0.74981872"
                           z3="4.25519"
                           zFract="0.1915027"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.06632"
                           xFract="0.24482464"
                           y3="-0.00172"
                           yFract="-0.00020379"
                           z3="8.41197"
                           zFract="0.37857651"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3667"
                           xFract="0.75434834"
                           y3="8.32202"
                           yFract="0.98602133"
                           z3="8.4111"
                           zFract="0.37853735"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.1992"
                           xFract="0.49753555"
                           y3="6.32895"
                           yFract="0.74987559"
                           z3="8.39342"
                           zFract="0.37774167"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.09277"
                           xFract="0.48492536"
                           y3="2.11223"
                           yFract="0.25026422"
                           z3="8.37878"
                           zFract="0.37708281"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10587"
                           xFract="0.24951066"
                           y3="8.43248"
                           yFract="0.999109"
                           z3="4.20676"
                           zFract="0.18932313"/>
                     <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="2.10527"
                           xFract="0.24943957"
                           y3="4.2271"
                           yFract="0.50084123"
                           z3="4.2226"
                           zFract="0.190036"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.09494"
                           xFract="0.01124882"
                           y3="2.10353"
                           yFract="0.24923341"
                           z3="8.59646"
                           zFract="0.38687939"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.20507"
                           xFract="0.49823104"
                           y3="8.43328"
                           yFract="0.99920379"
                           z3="6.37297"
                           zFract="0.28681233"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.02801"
                           xFract="0.00331872"
                           y3="6.30162"
                           yFract="0.74663744"
                           z3="4.19366"
                           zFract="0.18873357"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.03726"
                           xFract="0.00441469"
                           y3="0.00049"
                           yFract="0.00005806"
                           z3="6.34697"
                           zFract="0.28564221"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.36948"
                           xFract="0.75467773"
                           y3="4.34741"
                           yFract="0.51509597"
                           z3="8.45426"
                           zFract="0.38047975"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.19869"
                           xFract="0.49747512"
                           y3="2.09701"
                           yFract="0.2484609"
                           z3="4.22297"
                           zFract="0.19005266"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.34092"
                           xFract="0.75129384"
                           y3="4.22354"
                           yFract="0.50041943"
                           z3="4.2357"
                           zFract="0.19062556"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.32203"
                           xFract="0.74905569"
                           y3="8.4278"
                           yFract="0.9985545"
                           z3="4.21132"
                           zFract="0.18952835"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.37416"
                           xFract="0.75523223"
                           y3="2.11927"
                           yFract="0.25109834"
                           z3="6.23159"
                           zFract="0.28044959"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.05894"
                           xFract="0.24395024"
                           y3="4.20366"
                           yFract="0.49806398"
                           z3="8.45954"
                           zFract="0.38071737"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="0.02118"
                           xFract="0.00250948"
                           y3="2.15135"
                           yFract="0.25489929"
                           z3="6.18012"
                           zFract="0.27813321"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.24981991"
                           y3="0.00721"
                           yFract="0.00085427"
                           z3="6.36847"
                           zFract="0.28660981"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00414692"
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                           yFract="0.02032346"
                           z3="4.19448"
                           zFract="0.18877048"/>
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                           xFract="-0.00211493"
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                           yFract="0.98672275"
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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>
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               <molecule id="calculation.position.7">
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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="0.75728318"
                           y3="2.10495"
                           yFract="0.24940166"
                           z3="9.61654"
                           zFract="0.43278758"/>
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                           xFract="0.24921327"
                           y3="6.32289"
                           yFract="0.74915758"
                           z3="6.33407"
                           zFract="0.28506166"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.08737"
                           xFract="0.24731872"
                           y3="2.12293"
                           yFract="0.25153199"
                           z3="6.31446"
                           zFract="0.28417912"/>
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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="a7"
                           x3="0.03312"
                           xFract="0.00392417"
                           y3="4.23247"
                           yFract="0.50147749"
                           z3="6.35877"
                           zFract="0.28617327"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21219"
                           xFract="0.49907464"
                           y3="4.23586"
                           yFract="0.50187915"
                           z3="6.3767"
                           zFract="0.2869802"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="8.43792"
                           xFract="0.99975355"
                           y3="6.34836"
                           yFract="0.75217536"
                           z3="8.5252"
                           zFract="0.38367237"/>
                     <atom elementType="Ni"
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                           x3="0.01089"
                           xFract="0.00129028"
                           y3="2.11306"
                           yFract="0.25036256"
                           z3="4.17436"
                           zFract="0.18786499"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3809"
                           xFract="0.75603081"
                           y3="6.31056"
                           yFract="0.74769668"
                           z3="6.3302"
                           zFract="0.28488749"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.1891"
                           xFract="0.49633886"
                           y3="6.32832"
                           yFract="0.74980095"
                           z3="4.25472"
                           zFract="0.19148155"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.06642"
                           xFract="0.24483649"
                           y3="-0.00431"
                           yFract="-0.00051066"
                           z3="8.41266"
                           zFract="0.37860756"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.36468"
                           xFract="0.754109"
                           y3="8.32318"
                           yFract="0.98615877"
                           z3="8.41006"
                           zFract="0.37849055"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.19559"
                           xFract="0.49710782"
                           y3="6.32919"
                           yFract="0.74990403"
                           z3="8.39456"
                           zFract="0.37779298"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.09036"
                           xFract="0.48463981"
                           y3="2.11166"
                           yFract="0.25019668"
                           z3="8.37881"
                           zFract="0.37708416"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10599"
                           xFract="0.24952488"
                           y3="8.43206"
                           yFract="0.99905924"
                           z3="4.20654"
                           zFract="0.18931323"/>
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                           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="2.10545"
                           xFract="0.2494609"
                           y3="4.22748"
                           yFract="0.50088626"
                           z3="4.22232"
                           zFract="0.1900234"/>
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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="a26"
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                           xFract="0.01158531"
                           y3="2.10313"
                           yFract="0.24918602"
                           z3="8.5931"
                           zFract="0.38672817"/>
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                           id="a27"
                           x3="4.20498"
                           xFract="0.49822038"
                           y3="8.43354"
                           yFract="0.9992346"
                           z3="6.3733"
                           zFract="0.28682718"/>
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                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a30"
                           x3="0.02823"
                           xFract="0.00334479"
                           y3="6.30151"
                           yFract="0.74662441"
                           z3="4.1932"
                           zFract="0.18871287"/>
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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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                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00440877"
                           y3="0.00033"
                           yFract="0.0000391"
                           z3="6.34574"
                           zFract="0.28558686"/>
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                           x3="6.36666"
                           xFract="0.7543436"
                           y3="4.35117"
                           yFract="0.51554147"
                           z3="8.45203"
                           zFract="0.38037939"/>
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                           id="a36"
                           x3="4.19671"
                           xFract="0.49724052"
                           y3="2.09735"
                           yFract="0.24850118"
                           z3="4.22246"
                           zFract="0.1900297"/>
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                           x3="6.3410"
                           xFract="0.75130332"
                           y3="4.22577"
                           yFract="0.50068365"
                           z3="4.23444"
                           zFract="0.19056886"/>
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                           xFract="0.74905924"
                           y3="8.4258"
                           yFract="0.99831754"
                           z3="4.21023"
                           zFract="0.1894793"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.75505569"
                           y3="2.11873"
                           yFract="0.25103436"
                           z3="6.22556"
                           zFract="0.28017822"/>
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                           xFract="0.24398104"
                           y3="4.20709"
                           yFract="0.49847038"
                           z3="8.4594"
                           zFract="0.38071107"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00246327"
                           y3="2.15167"
                           yFract="0.2549372"
                           z3="6.18296"
                           zFract="0.27826103"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.24960308"
                           y3="0.00819"
                           yFract="0.00097038"
                           z3="6.37004"
                           zFract="0.28668047"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0040154"
                           y3="0.17072"
                           yFract="0.02022749"
                           z3="4.19365"
                           zFract="0.18873312"/>
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                           xFract="-0.00195142"
                           y3="8.32882"
                           yFract="0.98682701"
                           z3="8.52095"
                           zFract="0.3834811"/>
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                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a57" order="S"/>
                     <bond atomRefs2="a28 a49" order="S"/>
                     <bond atomRefs2="a28 a44" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a56" order="S"/>
                     <bond atomRefs2="a29 a76" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a56" order="S"/>
                     <bond atomRefs2="a29 a59" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a63" order="S"/>
                     <bond atomRefs2="a30 a70" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a66" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a35 a81" order="S"/>
                     <bond atomRefs2="a35 a68" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a40 a75" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a51" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                     <bond atomRefs2="a41 a78" 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.9">
                  <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="6.39569"
                           xFract="0.75778318"
                           y3="2.1144"
                           yFract="0.25052133"
                           z3="9.69964"
                           zFract="0.43652745"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.10313"
                           xFract="0.24918602"
                           y3="6.32328"
                           yFract="0.74920379"
                           z3="6.33469"
                           zFract="0.28508956"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.08522"
                           xFract="0.24706398"
                           y3="2.12249"
                           yFract="0.25147986"
                           z3="6.29186"
                           zFract="0.28316202"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.02732"
                           xFract="0.00323697"
                           y3="4.22745"
                           yFract="0.5008827"
                           z3="6.35518"
                           zFract="0.2860117"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22192"
                           xFract="0.50022749"
                           y3="4.21756"
                           yFract="0.4997109"
                           z3="6.39743"
                           zFract="0.28791314"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.01614"
                           xFract="0.00191232"
                           y3="6.35603"
                           yFract="0.75308412"
                           z3="8.53761"
                           zFract="0.38423087"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.02094"
                           xFract="0.00248104"
                           y3="2.11707"
                           yFract="0.25083768"
                           z3="4.19081"
                           zFract="0.18860531"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3788"
                           xFract="0.75578199"
                           y3="6.31127"
                           yFract="0.74778081"
                           z3="6.29303"
                           zFract="0.28321467"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.1858"
                           xFract="0.49594787"
                           y3="6.32695"
                           yFract="0.74963863"
                           z3="4.25051"
                           zFract="0.19129208"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.06737"
                           xFract="0.24494905"
                           y3="-0.02764"
                           yFract="-0.00327488"
                           z3="8.41881"
                           zFract="0.37888434"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.34651"
                           xFract="0.75195616"
                           y3="8.33367"
                           yFract="0.98740166"
                           z3="8.40068"
                           zFract="0.37806841"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.16307"
                           xFract="0.49325474"
                           y3="6.33139"
                           yFract="0.75016469"
                           z3="8.40477"
                           zFract="0.37825248"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.06863"
                           xFract="0.48206517"
                           y3="2.10659"
                           yFract="0.24959597"
                           z3="8.37912"
                           zFract="0.37709811"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10708"
                           xFract="0.24965403"
                           y3="8.42831"
                           yFract="0.99861493"
                           z3="4.20451"
                           zFract="0.18922187"/>
                     <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="2.10713"
                           xFract="0.24965995"
                           y3="4.23092"
                           yFract="0.50129384"
                           z3="4.21985"
                           zFract="0.18991224"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.12333"
                           xFract="0.01461256"
                           y3="2.09954"
                           yFract="0.24876066"
                           z3="8.56286"
                           zFract="0.38536724"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.20419"
                           xFract="0.49812678"
                           y3="8.43592"
                           yFract="0.99951659"
                           z3="6.37622"
                           zFract="0.2869586"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.03022"
                           xFract="0.00358057"
                           y3="6.30046"
                           yFract="0.7465"
                           z3="4.1890"
                           zFract="0.18852385"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.03679"
                           xFract="0.004359"
                           y3="-0.00111"
                           yFract="-0.00013152"
                           z3="6.33463"
                           zFract="0.28508686"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.34119"
                           xFract="0.75132583"
                           y3="4.38501"
                           yFract="0.51955095"
                           z3="8.43191"
                           zFract="0.3794739"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.1789"
                           xFract="0.49513033"
                           y3="2.10047"
                           yFract="0.24887085"
                           z3="4.21789"
                           zFract="0.18982403"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.34173"
                           xFract="0.75138981"
                           y3="4.24578"
                           yFract="0.5030545"
                           z3="4.22319"
                           zFract="0.19006256"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.32233"
                           xFract="0.74909123"
                           y3="8.40775"
                           yFract="0.99617891"
                           z3="4.20039"
                           zFract="0.18903645"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.35929"
                           xFract="0.75347038"
                           y3="2.11388"
                           yFract="0.25045972"
                           z3="6.17133"
                           zFract="0.27773762"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.06154"
                           xFract="0.24425829"
                           y3="4.23797"
                           yFract="0.50212915"
                           z3="8.45813"
                           zFract="0.38065392"/>
                     <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="0.01729"
                           xFract="0.00204858"
                           y3="2.15454"
                           yFract="0.25527725"
                           z3="6.20849"
                           zFract="0.27940999"/>
                     <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="2.09017"
                           xFract="0.24765047"
                           y3="0.01703"
                           yFract="0.00201777"
                           z3="6.3842"
                           zFract="0.28731773"/>
                     <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="0.02394"
                           xFract="0.00283649"
                           y3="0.16348"
                           yFract="0.01936967"
                           z3="4.18618"
                           zFract="0.18839694"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.00414"
                           xFract="-0.00049052"
                           y3="8.33675"
                           yFract="0.98776659"
                           z3="8.54004"
                           zFract="0.38434023"/>
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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="0.24867654"
                           y3="2.17334"
                           yFract="0.25750474"
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                           zFract="0.19086184"/>
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                           xFract="0.24850237"
                           y3="2.09616"
                           yFract="0.24836019"
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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="0.50400592"
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                           yFract="0.26235071"
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                           zFract="0.28693114"/>
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                           xFract="0.7500"
                           y3="0.0000"
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                           xFract="0.2500"
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                           yFract="0.5000"
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                           xFract="0.24863507"
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                           yFract="0.49918246"
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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"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
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               <molecule id="calculation.position.10">
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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="0.75793009"
                           y3="2.1177"
                           yFract="0.25091232"
                           z3="9.72983"
                           zFract="0.43788614"/>
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                           xFract="0.24916706"
                           y3="6.32296"
                           yFract="0.74916588"
                           z3="6.33415"
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
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                           xFract="0.24709597"
                           y3="2.12225"
                           yFract="0.25145142"
                           z3="6.29042"
                           zFract="0.28309721"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00309242"
                           y3="4.2270"
                           yFract="0.50082938"
                           z3="6.35727"
                           zFract="0.28610576"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.5005154"
                           y3="4.21756"
                           yFract="0.4997109"
                           z3="6.39935"
                           zFract="0.28799955"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.01597"
                           xFract="0.00189218"
                           y3="6.35608"
                           yFract="0.75309005"
                           z3="8.5390"
                           zFract="0.38429343"/>
                     <atom elementType="Ni"
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                           x3="0.01946"
                           xFract="0.00230569"
                           y3="2.11652"
                           yFract="0.25077251"
                           z3="4.19205"
                           zFract="0.18866112"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.37791"
                           xFract="0.75567654"
                           y3="6.31226"
                           yFract="0.7478981"
                           z3="6.29049"
                           zFract="0.28310036"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.1849"
                           xFract="0.49584123"
                           y3="6.32628"
                           yFract="0.74955924"
                           z3="4.25038"
                           zFract="0.19128623"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.0679"
                           xFract="0.24501185"
                           y3="-0.02981"
                           yFract="-0.00353199"
                           z3="8.42183"
                           zFract="0.37902025"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.34363"
                           xFract="0.75161493"
                           y3="8.3414"
                           yFract="0.98831754"
                           z3="8.40245"
                           zFract="0.37814806"/>
                     <atom elementType="Mg"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.15912"
                           xFract="0.49278673"
                           y3="6.33236"
                           yFract="0.75027962"
                           z3="8.40682"
                           zFract="0.37834473"/>
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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="0.48259479"
                           y3="2.10534"
                           yFract="0.24944787"
                           z3="8.38095"
                           zFract="0.37718047"/>
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                           x3="2.10732"
                           xFract="0.24968246"
                           y3="8.42704"
                           yFract="0.99846445"
                           z3="4.20463"
                           zFract="0.18922727"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24972393"
                           y3="4.2321"
                           yFract="0.50143365"
                           z3="4.22044"
                           zFract="0.18993879"/>
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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="0.01466588"
                           y3="2.09875"
                           yFract="0.24866706"
                           z3="8.55737"
                           zFract="0.38512016"/>
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                           x3="4.20412"
                           xFract="0.49811848"
                           y3="8.43587"
                           yFract="0.99951066"
                           z3="6.37716"
                           zFract="0.2870009"/>
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                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a30"
                           x3="0.0312"
                           xFract="0.00369668"
                           y3="6.30019"
                           yFract="0.74646801"
                           z3="4.1888"
                           zFract="0.18851485"/>
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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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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00423934"
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                           yFract="-0.00020379"
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                           zFract="0.28506841"/>
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                           xFract="0.7509372"
                           y3="4.38509"
                           yFract="0.51956043"
                           z3="8.43148"
                           zFract="0.37945455"/>
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                           xFract="0.49490403"
                           y3="2.10127"
                           yFract="0.24896564"
                           z3="4.21578"
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                     <atom elementType="Zn"
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                           xFract="0.75134834"
                           y3="4.24812"
                           yFract="0.50333175"
                           z3="4.22079"
                           zFract="0.18995455"/>
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                           xFract="0.74907938"
                           y3="8.40617"
                           yFract="0.99599171"
                           z3="4.19831"
                           zFract="0.18894284"/>
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                           xFract="0.0000"
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                           yFract="0.2500"
                           z3="0.0000"
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                     <bond atomRefs2="a31 a69" order="S"/>
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                     <bond atomRefs2="a33 a66" order="S"/>
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                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a35 a81" order="S"/>
                     <bond atomRefs2="a35 a68" order="S"/>
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                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a75" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a51" order="S"/>
                     <bond atomRefs2="a41 a78" 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.12">
                  <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="6.39786"
                           xFract="0.75804028"
                           y3="2.12134"
                           yFract="0.2513436"
                           z3="9.76262"
                           zFract="0.43936184"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.10263"
                           xFract="0.24912678"
                           y3="6.32218"
                           yFract="0.74907346"
                           z3="6.33298"
                           zFract="0.2850126"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.08659"
                           xFract="0.2472263"
                           y3="2.12178"
                           yFract="0.25139573"
                           z3="6.2918"
                           zFract="0.28315932"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.02459"
                           xFract="0.00291351"
                           y3="4.22685"
                           yFract="0.50081161"
                           z3="6.36282"
                           zFract="0.28635554"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22788"
                           xFract="0.50093365"
                           y3="4.22067"
                           yFract="0.50007938"
                           z3="6.39962"
                           zFract="0.2880117"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.01183"
                           xFract="0.00140166"
                           y3="6.3549"
                           yFract="0.75295024"
                           z3="8.53973"
                           zFract="0.38432628"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.01408"
                           xFract="0.00166825"
                           y3="2.11497"
                           yFract="0.25058886"
                           z3="4.19171"
                           zFract="0.18864581"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.37626"
                           xFract="0.75548104"
                           y3="6.31466"
                           yFract="0.74818246"
                           z3="6.29222"
                           zFract="0.28317822"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.18352"
                           xFract="0.49567773"
                           y3="6.32507"
                           yFract="0.74941588"
                           z3="4.25087"
                           zFract="0.19130828"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.06886"
                           xFract="0.24512559"
                           y3="-0.02998"
                           yFract="-0.00355213"
                           z3="8.42758"
                           zFract="0.37927903"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.34082"
                           xFract="0.75128199"
                           y3="8.35631"
                           yFract="0.99008412"
                           z3="8.40794"
                           zFract="0.37839514"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.15651"
                           xFract="0.49247749"
                           y3="6.33416"
                           yFract="0.75049289"
                           z3="8.40941"
                           zFract="0.3784613"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.08695"
                           xFract="0.48423578"
                           y3="2.10349"
                           yFract="0.24922867"
                           z3="8.3848"
                           zFract="0.37735374"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10766"
                           xFract="0.24972275"
                           y3="8.42482"
                           yFract="0.99820142"
                           z3="4.2054"
                           zFract="0.18926193"/>
                     <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="2.10852"
                           xFract="0.24982464"
                           y3="4.23403"
                           yFract="0.50166232"
                           z3="4.22242"
                           zFract="0.1900279"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.12036"
                           xFract="0.01426066"
                           y3="2.09743"
                           yFract="0.24851066"
                           z3="8.55031"
                           zFract="0.38480243"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.20386"
                           xFract="0.49808768"
                           y3="8.43506"
                           yFract="0.99941469"
                           z3="6.37854"
                           zFract="0.28706301"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.03317"
                           xFract="0.00393009"
                           y3="6.29965"
                           yFract="0.74640403"
                           z3="4.18929"
                           zFract="0.1885369"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.03375"
                           xFract="0.00399882"
                           y3="-0.0030"
                           yFract="-0.00035545"
                           z3="6.33564"
                           zFract="0.28513231"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33542"
                           xFract="0.75064218"
                           y3="4.37988"
                           yFract="0.51894313"
                           z3="8.43405"
                           zFract="0.37957021"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.17586"
                           xFract="0.49477014"
                           y3="2.10256"
                           yFract="0.24911848"
                           z3="4.21153"
                           zFract="0.1895378"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.34052"
                           xFract="0.75124645"
                           y3="4.24969"
                           yFract="0.50351777"
                           z3="4.21712"
                           zFract="0.18978938"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.32188"
                           xFract="0.74903791"
                           y3="8.40598"
                           yFract="0.99596919"
                           z3="4.19514"
                           zFract="0.18880018"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.35484"
                           xFract="0.75294313"
                           y3="2.11157"
                           yFract="0.25018602"
                           z3="6.15401"
                           zFract="0.27695815"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.06203"
                           xFract="0.24431635"
                           y3="4.24431"
                           yFract="0.50288033"
                           z3="8.46437"
                           zFract="0.38093474"/>
                     <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="0.01535"
                           xFract="0.00181872"
                           y3="2.15808"
                           yFract="0.25569668"
                           z3="6.2177"
                           zFract="0.27982448"/>
                     <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="2.08271"
                           xFract="0.24676659"
                           y3="0.01841"
                           yFract="0.00218128"
                           z3="6.38656"
                           zFract="0.28742394"/>
                     <atom elementType="O"
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0029064"
                           y3="0.16399"
                           yFract="0.01943009"
                           z3="4.18336"
                           zFract="0.18827003"/>
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                           xFract="0.00052014"
                           y3="8.33645"
                           yFract="0.98773104"
                           z3="8.54704"
                           zFract="0.38465527"/>
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                           xFract="0.2500"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24777014"
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                           yFract="0.24859242"
                           z3="8.53282"
                           zFract="0.3840153"/>
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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="0.50452962"
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                           yFract="0.26091706"
                           z3="6.3690"
                           zFract="0.28663366"/>
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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="0.75688744"
                           y3="0.02644"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.49809123"
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                           yFract="0.99567062"
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                           xFract="0.49984716"
                           y3="-0.00567"
                           yFract="-0.0006718"
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                           xFract="0.7500"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.75027962"
                           y3="2.08907"
                           yFract="0.24752014"
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                           xFract="0.75150355"
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                           yFract="0.23840877"
                           z3="8.78914"
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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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">
                     <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.15">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="6.40011"
                           xFract="0.75830687"
                           y3="2.12998"
                           yFract="0.2523673"
                           z3="9.84164"
                           zFract="0.44291809"/>
                     <atom elementType="Ni"
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                           x3="2.10138"
                           xFract="0.24897867"
                           y3="6.32005"
                           yFract="0.74882109"
                           z3="6.33183"
                           zFract="0.28496085"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.0904"
                           xFract="0.24767773"
                           y3="2.12041"
                           yFract="0.25123341"
                           z3="6.30368"
                           zFract="0.28369397"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.02315"
                           xFract="0.00274289"
                           y3="4.22721"
                           yFract="0.50085427"
                           z3="6.37978"
                           zFract="0.28711881"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23431"
                           xFract="0.5016955"
                           y3="4.2314"
                           yFract="0.50135071"
                           z3="6.39371"
                           zFract="0.28774572"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00484"
                           xFract="-0.00057346"
                           y3="6.35124"
                           yFract="0.75251659"
                           z3="8.53792"
                           zFract="0.38424482"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.00228"
                           xFract="-0.00027014"
                           y3="2.11221"
                           yFract="0.25026185"
                           z3="4.18681"
                           zFract="0.18842529"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.37253"
                           xFract="0.7550391"
                           y3="6.32261"
                           yFract="0.74912441"
                           z3="6.30861"
                           zFract="0.28391584"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.18144"
                           xFract="0.49543128"
                           y3="6.32242"
                           yFract="0.7491019"
                           z3="4.25342"
                           zFract="0.19142304"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.07069"
                           xFract="0.24534242"
                           y3="-0.02216"
                           yFract="-0.00262559"
                           z3="8.44222"
                           zFract="0.37993789"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.34026"
                           xFract="0.75121564"
                           y3="8.39328"
                           yFract="0.99446445"
                           z3="8.42536"
                           zFract="0.37917912"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.15891"
                           xFract="0.49276185"
                           y3="6.33805"
                           yFract="0.75095379"
                           z3="8.41331"
                           zFract="0.37863681"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.12972"
                           xFract="0.48930332"
                           y3="2.10034"
                           yFract="0.24885545"
                           z3="8.39578"
                           zFract="0.37784788"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10806"
                           xFract="0.24977014"
                           y3="8.42009"
                           yFract="0.997641"
                           z3="4.2091"
                           zFract="0.18942844"/>
                     <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="2.10966"
                           xFract="0.24995972"
                           y3="4.23733"
                           yFract="0.50205332"
                           z3="4.22993"
                           zFract="0.19036589"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.10396"
                           xFract="0.01231754"
                           y3="2.09356"
                           yFract="0.24805213"
                           z3="8.53788"
                           zFract="0.38424302"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.20169"
                           xFract="0.49783057"
                           y3="8.43078"
                           yFract="0.99890758"
                           z3="6.38049"
                           zFract="0.28715077"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.03822"
                           xFract="0.00452844"
                           y3="6.29762"
                           yFract="0.74616351"
                           z3="4.19321"
                           zFract="0.18871332"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.02968"
                           xFract="0.00351659"
                           y3="-0.00679"
                           yFract="-0.0008045"
                           z3="6.34449"
                           zFract="0.2855306"/>
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                           id="a35"
                           x3="6.33593"
                           xFract="0.75070261"
                           y3="4.3587"
                           yFract="0.51643365"
                           z3="8.44613"
                           zFract="0.38011386"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.1759"
                           xFract="0.49477488"
                           y3="2.10555"
                           yFract="0.24947275"
                           z3="4.19983"
                           zFract="0.18901125"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.33901"
                           xFract="0.75106754"
                           y3="4.24956"
                           yFract="0.50350237"
                           z3="4.20845"
                           zFract="0.18939919"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.32035"
                           xFract="0.74885664"
                           y3="8.40961"
                           yFract="0.99639929"
                           z3="4.18741"
                           zFract="0.1884523"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.35228"
                           xFract="0.75263981"
                           y3="2.10955"
                           yFract="0.24994668"
                           z3="6.13694"
                           zFract="0.27618992"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.06258"
                           xFract="0.24438152"
                           y3="4.24057"
                           yFract="0.5024372"
                           z3="8.47866"
                           zFract="0.38157786"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="0.01123"
                           xFract="0.00133057"
                           y3="2.1645"
                           yFract="0.25645735"
                           z3="6.22645"
                           zFract="0.28021827"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.24548223"
                           y3="0.01631"
                           yFract="0.00193246"
                           z3="6.38503"
                           zFract="0.28735509"/>
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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="0.03151"
                           xFract="0.00373341"
                           y3="0.16835"
                           yFract="0.01994668"
                           z3="4.18081"
                           zFract="0.18815527"/>
                     <atom elementType="O"
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                           x3="0.01321"
                           xFract="0.00156517"
                           y3="8.33171"
                           yFract="0.98716943"
                           z3="8.55425"
                           zFract="0.38497975"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24611019"
                           y3="2.18872"
                           yFract="0.25932701"
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                           zFract="0.19048965"/>
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                           xFract="0.24885782"
                           y3="2.10336"
                           yFract="0.24921327"
                           z3="8.53001"
                           zFract="0.38388884"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.504859"
                           y3="2.18421"
                           yFract="0.25879265"
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                           zFract="0.28689019"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
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                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a75" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a51" order="S"/>
                     <bond atomRefs2="a41 a78" 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.17">
                  <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="6.40369"
                           xFract="0.75873104"
                           y3="2.13285"
                           yFract="0.25270735"
                           z3="9.89279"
                           zFract="0.44522007"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.09965"
                           xFract="0.2487737"
                           y3="6.31946"
                           yFract="0.74875118"
                           z3="6.34027"
                           zFract="0.28534068"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.09291"
                           xFract="0.24797512"
                           y3="2.11937"
                           yFract="0.25111019"
                           z3="6.31972"
                           zFract="0.28441584"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.02718"
                           xFract="0.00322038"
                           y3="4.22609"
                           yFract="0.50072156"
                           z3="6.38854"
                           zFract="0.28751305"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23193"
                           xFract="0.50141351"
                           y3="4.22958"
                           yFract="0.50113507"
                           z3="6.38405"
                           zFract="0.28731098"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.01474"
                           xFract="-0.00174645"
                           y3="6.35294"
                           yFract="0.75271801"
                           z3="8.53287"
                           zFract="0.38401755"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.0045"
                           xFract="-0.00053318"
                           y3="2.11684"
                           yFract="0.25081043"
                           z3="4.18381"
                           zFract="0.18829028"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.37304"
                           xFract="0.75509953"
                           y3="6.32993"
                           yFract="0.74999171"
                           z3="6.3274"
                           zFract="0.28476148"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.18466"
                           xFract="0.4958128"
                           y3="6.3230"
                           yFract="0.74917062"
                           z3="4.25562"
                           zFract="0.19152205"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.06892"
                           xFract="0.2451327"
                           y3="-0.00752"
                           yFract="-0.000891"
                           z3="8.44686"
                           zFract="0.38014671"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3531"
                           xFract="0.75273697"
                           y3="8.40024"
                           yFract="0.9952891"
                           z3="8.43466"
                           zFract="0.37959766"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.17036"
                           xFract="0.49411848"
                           y3="6.33673"
                           yFract="0.75079739"
                           z3="8.41073"
                           zFract="0.3785207"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.1485"
                           xFract="0.49152844"
                           y3="2.10317"
                           yFract="0.24919076"
                           z3="8.4028"
                           zFract="0.37816382"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10655"
                           xFract="0.24959123"
                           y3="8.42131"
                           yFract="0.99778555"
                           z3="4.21422"
                           zFract="0.18965887"/>
                     <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="2.10677"
                           xFract="0.2496173"
                           y3="4.2338"
                           yFract="0.50163507"
                           z3="4.23787"
                           zFract="0.19072322"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.08903"
                           xFract="0.01054858"
                           y3="2.08933"
                           yFract="0.24755095"
                           z3="8.53865"
                           zFract="0.38427768"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.19575"
                           xFract="0.49712678"
                           y3="8.42436"
                           yFract="0.99814692"
                           z3="6.37731"
                           zFract="0.28700765"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.03978"
                           xFract="0.00471327"
                           y3="6.29454"
                           yFract="0.74579858"
                           z3="4.20088"
                           zFract="0.18905851"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.03242"
                           xFract="0.00384123"
                           y3="-0.00946"
                           yFract="-0.00112085"
                           z3="6.35684"
                           zFract="0.28608641"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.34353"
                           xFract="0.75160308"
                           y3="4.34584"
                           yFract="0.51490995"
                           z3="8.45527"
                           zFract="0.3805252"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.17402"
                           xFract="0.49455213"
                           y3="2.10662"
                           yFract="0.24959953"
                           z3="4.1946"
                           zFract="0.18877588"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.34198"
                           xFract="0.75141943"
                           y3="4.24856"
                           yFract="0.50338389"
                           z3="4.20451"
                           zFract="0.18922187"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.31851"
                           xFract="0.74863863"
                           y3="8.41256"
                           yFract="0.99674882"
                           z3="4.18298"
                           zFract="0.18825293"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.35522"
                           xFract="0.75298815"
                           y3="2.11152"
                           yFract="0.25018009"
                           z3="6.13168"
                           zFract="0.2759532"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.06363"
                           xFract="0.24450592"
                           y3="4.2242"
                           yFract="0.50049763"
                           z3="8.4893"
                           zFract="0.38205671"/>
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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="0.00678"
                           xFract="0.00080332"
                           y3="2.16873"
                           yFract="0.25695853"
                           z3="6.22875"
                           zFract="0.28032178"/>
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                           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="2.06144"
                           xFract="0.24424645"
                           y3="0.01051"
                           yFract="0.00124526"
                           z3="6.38107"
                           zFract="0.28717687"/>
                     <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="0.0411"
                           xFract="0.00486967"
                           y3="0.17284"
                           yFract="0.02047867"
                           z3="4.18086"
                           zFract="0.18815752"/>
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                           id="a48"
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                           xFract="0.00077844"
                           y3="8.32527"
                           yFract="0.9864064"
                           z3="8.55715"
                           zFract="0.38511026"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="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>
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               </molecule>
               <molecule id="calculation.position.18">
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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="0.75904147"
                           y3="2.13444"
                           yFract="0.25289573"
                           z3="9.92579"
                           zFract="0.44670522"/>
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                           xFract="0.24869905"
                           y3="6.31903"
                           yFract="0.74870024"
                           z3="6.3467"
                           zFract="0.28563006"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.09318"
                           xFract="0.24800711"
                           y3="2.11933"
                           yFract="0.25110545"
                           z3="6.32397"
                           zFract="0.28460711"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
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                           xFract="0.00337204"
                           y3="4.22477"
                           yFract="0.50056517"
                           z3="6.38916"
                           zFract="0.28754095"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.23073"
                           xFract="0.50127133"
                           y3="4.22529"
                           yFract="0.50062678"
                           z3="6.38331"
                           zFract="0.28727768"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.01403"
                           xFract="-0.00166232"
                           y3="6.35297"
                           yFract="0.75272156"
                           z3="8.53238"
                           zFract="0.3839955"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.00022"
                           xFract="0.00002607"
                           y3="2.11623"
                           yFract="0.25073815"
                           z3="4.18527"
                           zFract="0.18835599"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.37457"
                           xFract="0.75528081"
                           y3="6.33169"
                           yFract="0.75020024"
                           z3="6.33056"
                           zFract="0.28490369"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.18635"
                           xFract="0.49601303"
                           y3="6.32355"
                           yFract="0.74923578"
                           z3="4.25628"
                           zFract="0.19155176"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.06773"
                           xFract="0.24499171"
                           y3="-0.00324"
                           yFract="-0.00038389"
                           z3="8.44573"
                           zFract="0.38009586"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.35933"
                           xFract="0.75347512"
                           y3="8.39791"
                           yFract="0.99501303"
                           z3="8.43746"
                           zFract="0.37972367"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.1742"
                           xFract="0.49457346"
                           y3="6.33491"
                           yFract="0.75058175"
                           z3="8.40912"
                           zFract="0.37844824"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.15071"
                           xFract="0.49179028"
                           y3="2.10577"
                           yFract="0.24949882"
                           z3="8.40727"
                           zFract="0.37836499"/>
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                           x3="2.10469"
                           xFract="0.24937085"
                           y3="8.42304"
                           yFract="0.99799052"
                           z3="4.21572"
                           zFract="0.18972637"/>
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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"
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                           xFract="0.24937085"
                           y3="4.23219"
                           yFract="0.50144431"
                           z3="4.2404"
                           zFract="0.19083708"/>
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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="0.00991706"
                           y3="2.0882"
                           yFract="0.24741706"
                           z3="8.54203"
                           zFract="0.38442979"/>
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                           id="a27"
                           x3="4.19314"
                           xFract="0.49681754"
                           y3="8.4225"
                           yFract="0.99792654"
                           z3="6.37622"
                           zFract="0.2869586"/>
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                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a30"
                           x3="0.03981"
                           xFract="0.00471682"
                           y3="6.29338"
                           yFract="0.74566114"
                           z3="4.20426"
                           zFract="0.18921062"/>
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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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                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.03293"
                           xFract="0.00390166"
                           y3="-0.00956"
                           yFract="-0.0011327"
                           z3="6.36061"
                           zFract="0.28625608"/>
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                           xFract="0.75175711"
                           y3="4.34213"
                           yFract="0.51447038"
                           z3="8.45843"
                           zFract="0.38066742"/>
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                           xFract="0.49422038"
                           y3="2.10661"
                           yFract="0.24959834"
                           z3="4.19593"
                           zFract="0.18883573"/>
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                           xFract="0.75161374"
                           y3="4.25017"
                           yFract="0.50357464"
                           z3="4.20579"
                           zFract="0.18927948"/>
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                           xFract="0.74863981"
                           y3="8.41224"
                           yFract="0.9967109"
                           z3="4.18345"
                           zFract="0.18827408"/>
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                           xFract="0.0000"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.75313152"
                           y3="2.11337"
                           yFract="0.25039929"
                           z3="6.13606"
                           zFract="0.27615032"/>
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                           xFract="0.24444668"
                           y3="4.2179"
                           yFract="0.49975118"
                           z3="8.4919"
                           zFract="0.38217372"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00084953"
                           y3="2.17024"
                           yFract="0.25713744"
                           z3="6.23033"
                           zFract="0.28039289"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.24370261"
                           y3="0.00842"
                           yFract="0.00099763"
                           z3="6.38105"
                           zFract="0.28717597"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00524645"
                           y3="0.17532"
                           yFract="0.02077251"
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                     <bond atomRefs2="a27 a57" order="S"/>
                     <bond atomRefs2="a27 a73" order="S"/>
                     <bond atomRefs2="a28 a49" order="S"/>
                     <bond atomRefs2="a28 a44" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a56" order="S"/>
                     <bond atomRefs2="a29 a59" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a76" order="S"/>
                     <bond atomRefs2="a29 a56" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a63" order="S"/>
                     <bond atomRefs2="a30 a70" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a66" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a35 a81" order="S"/>
                     <bond atomRefs2="a35 a68" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a75" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                     <bond atomRefs2="a41 a51" order="S"/>
                     <bond atomRefs2="a41 a78" 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.20">
                  <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="6.40832"
                           xFract="0.75927962"
                           y3="2.13398"
                           yFract="0.25284123"
                           z3="9.94754"
                           zFract="0.44768407"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.09857"
                           xFract="0.24864573"
                           y3="6.31838"
                           yFract="0.74862322"
                           z3="6.35323"
                           zFract="0.28592394"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.09323"
                           xFract="0.24801303"
                           y3="2.11947"
                           yFract="0.25112204"
                           z3="6.32666"
                           zFract="0.28472817"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.02909"
                           xFract="0.00344668"
                           y3="4.22341"
                           yFract="0.50040403"
                           z3="6.3886"
                           zFract="0.28751575"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23003"
                           xFract="0.50118839"
                           y3="4.22068"
                           yFract="0.50008057"
                           z3="6.38458"
                           zFract="0.28733483"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.01176"
                           xFract="-0.00139336"
                           y3="6.35235"
                           yFract="0.7526481"
                           z3="8.53308"
                           zFract="0.384027"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.00584"
                           xFract="0.00069194"
                           y3="2.1149"
                           yFract="0.25058057"
                           z3="4.18767"
                           zFract="0.188464"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.37639"
                           xFract="0.75549645"
                           y3="6.33256"
                           yFract="0.75030332"
                           z3="6.33135"
                           zFract="0.28493924"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.18757"
                           xFract="0.49615758"
                           y3="6.32394"
                           yFract="0.74928199"
                           z3="4.2570"
                           zFract="0.19158416"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.06668"
                           xFract="0.2448673"
                           y3="-0.0006"
                           yFract="-0.00007109"
                           z3="8.44347"
                           zFract="0.37999415"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.36464"
                           xFract="0.75410427"
                           y3="8.39413"
                           yFract="0.99456517"
                           z3="8.44027"
                           zFract="0.37985014"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.17719"
                           xFract="0.49492773"
                           y3="6.33296"
                           yFract="0.75035071"
                           z3="8.40754"
                           zFract="0.37837714"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.15094"
                           xFract="0.49181754"
                           y3="2.10853"
                           yFract="0.24982583"
                           z3="8.41256"
                           zFract="0.37860306"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10255"
                           xFract="0.2491173"
                           y3="8.42473"
                           yFract="0.99819076"
                           z3="4.21673"
                           zFract="0.18977183"/>
                     <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="2.10258"
                           xFract="0.24912085"
                           y3="4.23121"
                           yFract="0.5013282"
                           z3="4.24238"
                           zFract="0.19092619"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.07905"
                           xFract="0.00936611"
                           y3="2.08763"
                           yFract="0.24734953"
                           z3="8.54666"
                           zFract="0.38463816"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.19103"
                           xFract="0.49656754"
                           y3="8.42151"
                           yFract="0.99780924"
                           z3="6.37585"
                           zFract="0.28694194"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.03983"
                           xFract="0.00471919"
                           y3="6.29245"
                           yFract="0.74555095"
                           z3="4.20718"
                           zFract="0.18934203"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0324"
                           xFract="0.00383886"
                           y3="-0.00915"
                           yFract="-0.00108412"
                           z3="6.36328"
                           zFract="0.28637624"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.34497"
                           xFract="0.7517737"
                           y3="4.33931"
                           yFract="0.51413626"
                           z3="8.46157"
                           zFract="0.38080873"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.16824"
                           xFract="0.4938673"
                           y3="2.10639"
                           yFract="0.24957227"
                           z3="4.19887"
                           zFract="0.18896805"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.34499"
                           xFract="0.75177607"
                           y3="4.25223"
                           yFract="0.50381872"
                           z3="4.20854"
                           zFract="0.18940324"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.31888"
                           xFract="0.74868246"
                           y3="8.41176"
                           yFract="0.99665403"
                           z3="4.18521"
                           zFract="0.18835329"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.35743"
                           xFract="0.75325"
                           y3="2.11539"
                           yFract="0.25063863"
                           z3="6.14304"
                           zFract="0.27646445"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.06193"
                           xFract="0.2443045"
                           y3="4.21282"
                           yFract="0.49914929"
                           z3="8.49341"
                           zFract="0.38224167"/>
                     <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="0.00884"
                           xFract="0.00104739"
                           y3="2.17147"
                           yFract="0.25728318"
                           z3="6.23237"
                           zFract="0.2804847"/>
                     <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="2.05241"
                           xFract="0.24317654"
                           y3="0.00677"
                           yFract="0.00080213"
                           z3="6.38206"
                           zFract="0.28722142"/>
                     <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="0.04673"
                           xFract="0.00553673"
                           y3="0.17753"
                           yFract="0.02103436"
                           z3="4.18255"
                           zFract="0.18823357"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.0010"
                           xFract="0.00011848"
                           y3="8.32279"
                           yFract="0.98611256"
                           z3="8.5609"
                           zFract="0.38527903"/>
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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="0.24478555"
                           y3="2.20293"
                           yFract="0.26101066"
                           z3="4.23572"
                           zFract="0.19062646"/>
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                           xFract="0.24954858"
                           y3="2.11485"
                           yFract="0.25057464"
                           z3="8.51775"
                           zFract="0.38333708"/>
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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="0.50565403"
                           y3="2.17972"
                           yFract="0.25826066"
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                           zFract="0.28839829"/>
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                           xFract="0.7500"
                           y3="0.0000"
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                           zFract="0.09495005"/>
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                           yFract="0.00493009"
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                           xFract="0.7523282"
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                           xFract="0.75179147"
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                           xFract="0.0000"
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                           xFract="0.00219905"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.25306161"
                           y3="4.21238"
                           yFract="0.49909716"
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                           zFract="0.28860576"/>
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                           xFract="0.0000"
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                           yFract="0.5000"
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                           xFract="0.2500"
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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.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>
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                  <atomArray>
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                           x3="6.40967"
                           xFract="0.75943957"
                           y3="2.13324"
                           yFract="0.25275355"
                           z3="9.96127"
                           zFract="0.44830198"/>
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                           xFract="0.24861019"
                           y3="6.31785"
                           yFract="0.74856043"
                           z3="6.35805"
                           zFract="0.28614086"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="2.09323"
                           xFract="0.24801303"
                           y3="2.11961"
                           yFract="0.25113863"
                           z3="6.32833"
                           zFract="0.28480333"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.02942"
                           xFract="0.00348578"
                           y3="4.2224"
                           yFract="0.50028436"
                           z3="6.38796"
                           zFract="0.28748695"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22962"
                           xFract="0.50113981"
                           y3="4.21723"
                           yFract="0.4996718"
                           z3="6.38591"
                           zFract="0.28739469"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00978"
                           xFract="-0.00115877"
                           y3="6.35177"
                           yFract="0.75257938"
                           z3="8.53383"
                           zFract="0.38406076"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.01017"
                           xFract="0.00120498"
                           y3="2.11377"
                           yFract="0.25044668"
                           z3="4.18963"
                           zFract="0.18855221"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.37778"
                           xFract="0.75566114"
                           y3="6.33303"
                           yFract="0.750359"
                           z3="6.33146"
                           zFract="0.28494419"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.18836"
                           xFract="0.49625118"
                           y3="6.3242"
                           yFract="0.7493128"
                           z3="4.25754"
                           zFract="0.19160846"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.06595"
                           xFract="0.24478081"
                           y3="0.00101"
                           yFract="0.00011967"
                           z3="8.44158"
                           zFract="0.37990909"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.36837"
                           xFract="0.75454621"
                           y3="8.39106"
                           yFract="0.99420142"
                           z3="8.44234"
                           zFract="0.37994329"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           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="4.17921"
                           xFract="0.49516706"
                           y3="6.3315"
                           yFract="0.75017773"
                           z3="8.40639"
                           zFract="0.37832538"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.15071"
                           xFract="0.49179028"
                           y3="2.11059"
                           yFract="0.25006991"
                           z3="8.41662"
                           zFract="0.37878578"/>
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                           x3="2.10092"
                           xFract="0.24892417"
                           y3="8.42596"
                           yFract="0.99833649"
                           z3="4.21738"
                           zFract="0.18980108"/>
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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="2.10103"
                           xFract="0.2489372"
                           y3="4.23062"
                           yFract="0.50125829"
                           z3="4.24373"
                           zFract="0.19098695"/>
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                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a26"
                           x3="0.07576"
                           xFract="0.0089763"
                           y3="2.08731"
                           yFract="0.24731161"
                           z3="8.55033"
                           zFract="0.38480333"/>
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                           id="a27"
                           x3="4.18957"
                           xFract="0.49639455"
                           y3="8.42095"
                           yFract="0.99774289"
                           z3="6.37572"
                           zFract="0.28693609"/>
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                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.03985"
                           xFract="0.00472156"
                           y3="6.29183"
                           yFract="0.74547749"
                           z3="4.20923"
                           zFract="0.18943429"/>
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                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a34"
                           x3="0.03181"
                           xFract="0.00376896"
                           y3="-0.00876"
                           yFract="-0.00103791"
                           z3="6.36501"
                           zFract="0.2864541"/>
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                           x3="6.34484"
                           xFract="0.75175829"
                           y3="4.33742"
                           yFract="0.51391232"
                           z3="8.46387"
                           zFract="0.38091224"/>
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                           id="a36"
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                           xFract="0.4936019"
                           y3="2.10619"
                           yFract="0.24954858"
                           z3="4.20135"
                           zFract="0.18907966"/>
                     <atom elementType="Zn"
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                           x3="6.34595"
                           xFract="0.75188981"
                           y3="4.25382"
                           yFract="0.50400711"
                           z3="4.21085"
                           zFract="0.1895072"/>
                     <atom elementType="Zn"
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                           x3="6.31922"
                           xFract="0.74872275"
                           y3="8.41136"
                           yFract="0.99660664"
                           z3="4.18676"
                           zFract="0.18842304"/>
                     <atom elementType="Zn"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="6.35811"
                           xFract="0.75333057"
                           y3="2.1169"
                           yFract="0.25081754"
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                     <bond atomRefs2="a24 a70" order="S"/>
                     <bond atomRefs2="a24 a65" order="S"/>
                     <bond atomRefs2="a24 a64" order="S"/>
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                     <bond atomRefs2="a25 a44" order="S"/>
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                     <bond atomRefs2="a27 a57" order="S"/>
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                     <bond atomRefs2="a28 a49" order="S"/>
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                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a63" order="S"/>
                     <bond atomRefs2="a30 a70" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
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                     <bond atomRefs2="a31 a72" order="S"/>
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                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a66" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a35 a81" order="S"/>
                     <bond atomRefs2="a35 a68" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
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                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a75" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a51" order="S"/>
                     <bond atomRefs2="a41 a78" 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.23">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="6.41245"
                           xFract="0.75976896"
                           y3="2.13114"
                           yFract="0.25250474"
                           z3="9.99786"
                           zFract="0.44994869"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.09834"
                           xFract="0.24861848"
                           y3="6.31553"
                           yFract="0.74828555"
                           z3="6.36309"
                           zFract="0.28636769"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.09359"
                           xFract="0.24805569"
                           y3="2.12022"
                           yFract="0.2512109"
                           z3="6.32817"
                           zFract="0.28479613"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.02725"
                           xFract="0.00322867"
                           y3="4.2226"
                           yFract="0.50030806"
                           z3="6.38553"
                           zFract="0.28737759"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2317"
                           xFract="0.50138626"
                           y3="4.21611"
                           yFract="0.4995391"
                           z3="6.39427"
                           zFract="0.28777093"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00639"
                           xFract="-0.00075711"
                           y3="6.34868"
                           yFract="0.75221327"
                           z3="8.54021"
                           zFract="0.38434788"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.01254"
                           xFract="0.00148578"
                           y3="2.11289"
                           yFract="0.25034242"
                           z3="4.19423"
                           zFract="0.18875923"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.38017"
                           xFract="0.75594431"
                           y3="6.33075"
                           yFract="0.75008886"
                           z3="6.32803"
                           zFract="0.28478983"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.18612"
                           xFract="0.49598578"
                           y3="6.32337"
                           yFract="0.74921445"
                           z3="4.25942"
                           zFract="0.19169307"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.06595"
                           xFract="0.24478081"
                           y3="-0.0018"
                           yFract="-0.00021327"
                           z3="8.43649"
                           zFract="0.37968002"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.36916"
                           xFract="0.75463981"
                           y3="8.3865"
                           yFract="0.99366114"
                           z3="8.45129"
                           zFract="0.38034608"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.18092"
                           xFract="0.49536967"
                           y3="6.32992"
                           yFract="0.74999052"
                           z3="8.40503"
                           zFract="0.37826418"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.14821"
                           xFract="0.49149408"
                           y3="2.11323"
                           yFract="0.2503827"
                           z3="8.42882"
                           zFract="0.37933483"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.09806"
                           xFract="0.24858531"
                           y3="8.42539"
                           yFract="0.99826896"
                           z3="4.21685"
                           zFract="0.18977723"/>
                     <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="2.09953"
                           xFract="0.24875948"
                           y3="4.23339"
                           yFract="0.50158649"
                           z3="4.24432"
                           zFract="0.1910135"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.07026"
                           xFract="0.00832464"
                           y3="2.08886"
                           yFract="0.24749526"
                           z3="8.56212"
                           zFract="0.38533393"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.18976"
                           xFract="0.49641706"
                           y3="8.42366"
                           yFract="0.99806398"
                           z3="6.37995"
                           zFract="0.28712646"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0412"
                           xFract="0.00488152"
                           y3="6.29193"
                           yFract="0.74548934"
                           z3="4.20954"
                           zFract="0.18944824"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0257"
                           xFract="0.00304502"
                           y3="-0.00691"
                           yFract="-0.00081872"
                           z3="6.36492"
                           zFract="0.28645005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.34285"
                           xFract="0.75152251"
                           y3="4.33579"
                           yFract="0.51371919"
                           z3="8.47166"
                           zFract="0.38126283"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.16499"
                           xFract="0.49348223"
                           y3="2.10528"
                           yFract="0.24944076"
                           z3="4.20984"
                           zFract="0.18946175"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3456"
                           xFract="0.75184834"
                           y3="4.25521"
                           yFract="0.5041718"
                           z3="4.21929"
                           zFract="0.18988704"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.32032"
                           xFract="0.74885308"
                           y3="8.41343"
                           yFract="0.9968519"
                           z3="4.19388"
                           zFract="0.18874347"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.35896"
                           xFract="0.75343128"
                           y3="2.11921"
                           yFract="0.25109123"
                           z3="6.16359"
                           zFract="0.27738929"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.05569"
                           xFract="0.24356517"
                           y3="4.20799"
                           yFract="0.49857701"
                           z3="8.49305"
                           zFract="0.38222547"/>
                     <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="0.01661"
                           xFract="0.00196801"
                           y3="2.17313"
                           yFract="0.25747986"
                           z3="6.23941"
                           zFract="0.28080153"/>
                     <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="2.04454"
                           xFract="0.24224408"
                           y3="0.00539"
                           yFract="0.00063863"
                           z3="6.38816"
                           zFract="0.28749595"/>
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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="0.00580687"
                           y3="0.17899"
                           yFract="0.02120735"
                           z3="4.18588"
                           zFract="0.18838344"/>
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                           xFract="0.00058294"
                           y3="8.32342"
                           yFract="0.9861872"
                           z3="8.56816"
                           zFract="0.38560576"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.26145261"
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                           yFract="0.25059953"
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           yFract="0.25854976"
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                           zFract="0.28866427"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.4948673"
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                           yFract="0.99681161"
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                           xFract="0.49959005"
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                           xFract="0.7500"
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                           yFract="0.2500"
                           z3="0.0000"
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                           xFract="0.75202133"
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                           yFract="0.24590758"
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                           xFract="0.75053081"
                           y3="2.01045"
                           yFract="0.23820498"
                           z3="9.02243"
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           xFract="0.00198341"
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                           xFract="0.2500"
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                           yFract="0.5000"
                           z3="2.10979"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.24">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="6.32999"
                           yFract="0.74999882"
                           z3="6.32764"
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                           y3="2.1100"
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                           z3="0.0000"
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                           yFract="0.74996564"
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                           yFract="0.0000"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.7455154"
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                           y3="6.3300"
                           yFract="0.7500"
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                           y3="4.2200"
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                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
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                     <bond atomRefs2="a37 a67" order="S"/>
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                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a75" order="S"/>
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                     <bond atomRefs2="a41 a71" order="S"/>
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                     <bond atomRefs2="a41 a51" order="S"/>
                     <bond atomRefs2="a41 a78" 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>
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                           id="a1"
                           x3="6.41301"
                           xFract="0.75983531"
                           y3="2.12622"
                           yFract="0.2519218"
                           z3="10.01647"
                           zFract="0.45078623"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.09819"
                           xFract="0.24860071"
                           y3="6.3136"
                           yFract="0.74805687"
                           z3="6.36383"
                           zFract="0.28640099"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.09474"
                           xFract="0.24819194"
                           y3="2.12033"
                           yFract="0.25122393"
                           z3="6.32879"
                           zFract="0.28482403"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.02532"
                           xFract="0.0030"
                           y3="4.22424"
                           yFract="0.50050237"
                           z3="6.38443"
                           zFract="0.28732808"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23407"
                           xFract="0.50166706"
                           y3="4.21815"
                           yFract="0.49978081"
                           z3="6.40138"
                           zFract="0.28809091"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.0051"
                           xFract="-0.00060427"
                           y3="6.34854"
                           yFract="0.75219668"
                           z3="8.5478"
                           zFract="0.38468947"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.01031"
                           xFract="0.00122156"
                           y3="2.11349"
                           yFract="0.25041351"
                           z3="4.19753"
                           zFract="0.18890774"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.38156"
                           xFract="0.756109"
                           y3="6.32813"
                           yFract="0.74977844"
                           z3="6.32793"
                           zFract="0.28478533"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.1832"
                           xFract="0.49563981"
                           y3="6.32206"
                           yFract="0.74905924"
                           z3="4.26187"
                           zFract="0.19180333"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.06645"
                           xFract="0.24484005"
                           y3="-0.00619"
                           yFract="-0.00073341"
                           z3="8.43313"
                           zFract="0.3795288"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.36798"
                           xFract="0.7545"
                           y3="8.38403"
                           yFract="0.99336848"
                           z3="8.46251"
                           zFract="0.38085104"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.18165"
                           xFract="0.49545616"
                           y3="6.32938"
                           yFract="0.74992654"
                           z3="8.40444"
                           zFract="0.37823762"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.14519"
                           xFract="0.49113626"
                           y3="2.1143"
                           yFract="0.25050948"
                           z3="8.43989"
                           zFract="0.37983303"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.09662"
                           xFract="0.24841469"
                           y3="8.42317"
                           yFract="0.99800592"
                           z3="4.2170"
                           zFract="0.18978398"/>
                     <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="2.09988"
                           xFract="0.24880095"
                           y3="4.2358"
                           yFract="0.50187204"
                           z3="4.24499"
                           zFract="0.19104365"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.06638"
                           xFract="0.00786493"
                           y3="2.0904"
                           yFract="0.24767773"
                           z3="8.57542"
                           zFract="0.38593249"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.19133"
                           xFract="0.49660308"
                           y3="8.42755"
                           yFract="0.99852488"
                           z3="6.38591"
                           zFract="0.28739469"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0426"
                           xFract="0.00504739"
                           y3="6.2929"
                           yFract="0.74560427"
                           z3="4.20722"
                           zFract="0.18934383"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.02078"
                           xFract="0.00246209"
                           y3="-0.00533"
                           yFract="-0.00063152"
                           z3="6.3649"
                           zFract="0.28644914"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.34404"
                           xFract="0.75166351"
                           y3="4.33549"
                           yFract="0.51368365"
                           z3="8.48067"
                           zFract="0.38166832"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.16739"
                           xFract="0.49376659"
                           y3="2.1044"
                           yFract="0.24933649"
                           z3="4.21746"
                           zFract="0.18980468"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.34435"
                           xFract="0.75170024"
                           y3="4.25422"
                           yFract="0.5040545"
                           z3="4.22666"
                           zFract="0.19021872"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.32035"
                           xFract="0.74885664"
                           y3="8.41694"
                           yFract="0.99726777"
                           z3="4.20081"
                           zFract="0.18905536"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3606"
                           xFract="0.75362559"
                           y3="2.1202"
                           yFract="0.25120853"
                           z3="6.17497"
                           zFract="0.27790144"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.0504"
                           xFract="0.24293839"
                           y3="4.20855"
                           yFract="0.49864336"
                           z3="8.49184"
                           zFract="0.38217102"/>
                     <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="0.02163"
                           xFract="0.0025628"
                           y3="2.17437"
                           yFract="0.25762678"
                           z3="6.24513"
                           zFract="0.28105896"/>
                     <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="2.04097"
                           xFract="0.24182109"
                           y3="0.00537"
                           yFract="0.00063626"
                           z3="6.39211"
                           zFract="0.28767372"/>
                     <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="0.04853"
                           xFract="0.00575"
                           y3="0.17738"
                           yFract="0.02101659"
                           z3="4.18774"
                           zFract="0.18846715"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.01063"
                           xFract="0.00125948"
                           y3="8.32403"
                           yFract="0.98625948"
                           z3="8.57528"
                           zFract="0.38592619"/>
                     <atom elementType="O"
                           id="a49"
                           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="2.07643"
                           xFract="0.24602251"
                           y3="2.20857"
                           yFract="0.26167891"
                           z3="4.25412"
                           zFract="0.19145455"/>
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                           x3="2.10004"
                           xFract="0.24881991"
                           y3="2.11239"
                           yFract="0.25028318"
                           z3="8.52075"
                           zFract="0.3834721"/>
                     <atom elementType="O"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a53"
                           x3="4.27375"
                           xFract="0.50636848"
                           y3="2.18346"
                           yFract="0.25870379"
                           z3="6.41806"
                           zFract="0.28884158"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a55"
                           x3="6.41791"
                           xFract="0.76041588"
                           y3="0.04822"
                           yFract="0.00571327"
                           z3="6.42796"
                           zFract="0.28928713"/>
                     <atom elementType="O"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="4.17473"
                           xFract="0.49463626"
                           y3="8.41361"
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a75" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a51" order="S"/>
                     <bond atomRefs2="a41 a78" 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.28">
                  <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="6.41325"
                           xFract="0.75986374"
                           y3="2.12197"
                           yFract="0.25141825"
                           z3="10.03857"
                           zFract="0.45178083"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.09782"
                           xFract="0.24855687"
                           y3="6.31247"
                           yFract="0.74792299"
                           z3="6.36162"
                           zFract="0.28630153"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.09643"
                           xFract="0.24839218"
                           y3="2.1199"
                           yFract="0.25117299"
                           z3="6.33075"
                           zFract="0.28491224"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.02445"
                           xFract="0.00289692"
                           y3="4.22655"
                           yFract="0.50077607"
                           z3="6.38491"
                           zFract="0.28734968"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23596"
                           xFract="0.501891"
                           y3="4.22161"
                           yFract="0.50019076"
                           z3="6.40607"
                           zFract="0.28830198"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00529"
                           xFract="-0.00062678"
                           y3="6.35143"
                           yFract="0.7525391"
                           z3="8.55518"
                           zFract="0.3850216"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0058"
                           xFract="0.0006872"
                           y3="2.11477"
                           yFract="0.25056517"
                           z3="4.1993"
                           zFract="0.1889874"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.38206"
                           xFract="0.75616825"
                           y3="6.32593"
                           yFract="0.74951777"
                           z3="6.33155"
                           zFract="0.28494824"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.18079"
                           xFract="0.49535427"
                           y3="6.32082"
                           yFract="0.74891232"
                           z3="4.26449"
                           zFract="0.19192124"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.06708"
                           xFract="0.24491469"
                           y3="-0.01075"
                           yFract="-0.0012737"
                           z3="8.43202"
                           zFract="0.37947885"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.36642"
                           xFract="0.75431517"
                           y3="8.38362"
                           yFract="0.99331991"
                           z3="8.47422"
                           zFract="0.38137804"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.18161"
                           xFract="0.49545142"
                           y3="6.32944"
                           yFract="0.74993365"
                           z3="8.40459"
                           zFract="0.37824437"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.14203"
                           xFract="0.49076185"
                           y3="2.11424"
                           yFract="0.25050237"
                           z3="8.44857"
                           zFract="0.38022367"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.09646"
                           xFract="0.24839573"
                           y3="8.42024"
                           yFract="0.99765877"
                           z3="4.21811"
                           zFract="0.18983393"/>
                     <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="2.10164"
                           xFract="0.24900948"
                           y3="4.23676"
                           yFract="0.50198578"
                           z3="4.24598"
                           zFract="0.19108821"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.06417"
                           xFract="0.00760308"
                           y3="2.09137"
                           yFract="0.24779265"
                           z3="8.58868"
                           zFract="0.38652925"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.19348"
                           xFract="0.49685782"
                           y3="8.43155"
                           yFract="0.99899882"
                           z3="6.39225"
                           zFract="0.28768002"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.04351"
                           xFract="0.00515521"
                           y3="6.2944"
                           yFract="0.74578199"
                           z3="4.2033"
                           zFract="0.18916742"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.01846"
                           xFract="0.0021872"
                           y3="-0.0043"
                           yFract="-0.00050948"
                           z3="6.36568"
                           zFract="0.28648425"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.34817"
                           xFract="0.75215284"
                           y3="4.33595"
                           yFract="0.51373815"
                           z3="8.48965"
                           zFract="0.38207246"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.17199"
                           xFract="0.49431161"
                           y3="2.10369"
                           yFract="0.24925237"
                           z3="4.22311"
                           zFract="0.19005896"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.34287"
                           xFract="0.75152488"
                           y3="4.25178"
                           yFract="0.5037654"
                           z3="4.23167"
                           zFract="0.19044419"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.31924"
                           xFract="0.74872512"
                           y3="8.42058"
                           yFract="0.99769905"
                           z3="4.20632"
                           zFract="0.18930333"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.36305"
                           xFract="0.75391588"
                           y3="2.12008"
                           yFract="0.25119431"
                           z3="6.18195"
                           zFract="0.27821557"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.04621"
                           xFract="0.24244194"
                           y3="4.20991"
                           yFract="0.4988045"
                           z3="8.4914"
                           zFract="0.38215122"/>
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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="0.02444"
                           xFract="0.00289573"
                           y3="2.17612"
                           yFract="0.25783412"
                           z3="6.25032"
                           zFract="0.28129253"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.24151422"
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                           yFract="0.00061848"
                           z3="6.39388"
                           zFract="0.28775338"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00562796"
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                           zFract="0.188509"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.29">
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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="0.75975948"
                           y3="2.1197"
                           yFract="0.25114929"
                           z3="10.04128"
                           zFract="0.45190279"/>
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                           xFract="0.24852014"
                           y3="6.31284"
                           yFract="0.74796682"
                           z3="6.3608"
                           zFract="0.28626463"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="2.09699"
                           xFract="0.24845853"
                           y3="2.11949"
                           yFract="0.25112441"
                           z3="6.33237"
                           zFract="0.28498515"/>
                     <atom elementType="Ni"
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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="a7"
                           x3="0.02513"
                           xFract="0.00297749"
                           y3="4.2272"
                           yFract="0.50085308"
                           z3="6.38583"
                           zFract="0.28739109"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23605"
                           xFract="0.50190166"
                           y3="4.22209"
                           yFract="0.50024763"
                           z3="6.40682"
                           zFract="0.28833573"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00461"
                           xFract="-0.00054621"
                           y3="6.35309"
                           yFract="0.75273578"
                           z3="8.55751"
                           zFract="0.38512646"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.00534"
                           xFract="0.0006327"
                           y3="2.11448"
                           yFract="0.25053081"
                           z3="4.19978"
                           zFract="0.189009"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.38205"
                           xFract="0.75616706"
                           y3="6.32573"
                           yFract="0.74949408"
                           z3="6.33455"
                           zFract="0.28508326"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.18113"
                           xFract="0.49539455"
                           y3="6.32084"
                           yFract="0.74891469"
                           z3="4.26543"
                           zFract="0.19196355"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.06719"
                           xFract="0.24492773"
                           y3="-0.01207"
                           yFract="-0.00143009"
                           z3="8.43301"
                           zFract="0.3795234"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.36636"
                           xFract="0.75430806"
                           y3="8.38406"
                           yFract="0.99337204"
                           z3="8.47805"
                           zFract="0.38155041"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.18091"
                           xFract="0.49536848"
                           y3="6.32912"
                           yFract="0.74989573"
                           z3="8.40535"
                           zFract="0.37827858"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a21"
                           x3="4.14059"
                           xFract="0.49059123"
                           y3="2.11409"
                           yFract="0.2504846"
                           z3="8.45062"
                           zFract="0.38031593"/>
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                           id="a22"
                           x3="2.09682"
                           xFract="0.24843839"
                           y3="8.41963"
                           yFract="0.99758649"
                           z3="4.21918"
                           zFract="0.18988209"/>
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                           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="2.10274"
                           xFract="0.24913981"
                           y3="4.23579"
                           yFract="0.50187085"
                           z3="4.24671"
                           zFract="0.19112106"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.06446"
                           xFract="0.00763744"
                           y3="2.09098"
                           yFract="0.24774645"
                           z3="8.59387"
                           zFract="0.38676283"/>
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                           id="a27"
                           x3="4.19433"
                           xFract="0.49695853"
                           y3="8.43264"
                           yFract="0.99912796"
                           z3="6.39454"
                           zFract="0.28778308"/>
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                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.04295"
                           xFract="0.00508886"
                           y3="6.2951"
                           yFract="0.74586493"
                           z3="4.20166"
                           zFract="0.18909361"/>
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                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.01927"
                           xFract="0.00228318"
                           y3="-0.00414"
                           yFract="-0.00049052"
                           z3="6.36681"
                           zFract="0.2865351"/>
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                           xFract="0.7524064"
                           y3="4.33595"
                           yFract="0.51373815"
                           z3="8.49275"
                           zFract="0.38221197"/>
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                           xFract="0.49451659"
                           y3="2.10352"
                           yFract="0.24923223"
                           z3="4.22404"
                           zFract="0.19010081"/>
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                           xFract="0.75149645"
                           y3="4.25121"
                           yFract="0.50369787"
                           z3="4.23201"
                           zFract="0.1904595"/>
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                           xFract="0.74860427"
                           y3="8.42063"
                           yFract="0.99770498"
                           z3="4.20727"
                           zFract="0.18934608"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.75408531"
                           y3="2.11964"
                           yFract="0.25114218"
                           z3="6.1837"
                           zFract="0.27829433"/>
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                           xFract="0.24241232"
                           y3="4.2105"
                           yFract="0.49887441"
                           z3="8.49201"
                           zFract="0.38217867"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00290521"
                           y3="2.1771"
                           yFract="0.25795024"
                           z3="6.25181"
                           zFract="0.28135959"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.24145142"
                           y3="0.00497"
                           yFract="0.00058886"
                           z3="6.39322"
                           zFract="0.28772367"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00556517"
                           y3="0.17511"
                           yFract="0.02074763"
                           z3="4.18841"
                           zFract="0.1884973"/>
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                           xFract="0.00158531"
                           y3="8.32334"
                           yFract="0.98617773"
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                           xFract="0.2500"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a66" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a35 a81" order="S"/>
                     <bond atomRefs2="a35 a68" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a75" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a51" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                     <bond atomRefs2="a41 a78" 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.31">
                  <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="6.41106"
                           xFract="0.75960427"
                           y3="2.11643"
                           yFract="0.25076185"
                           z3="10.04816"
                           zFract="0.45221242"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.09705"
                           xFract="0.24846564"
                           y3="6.31362"
                           yFract="0.74805924"
                           z3="6.35972"
                           zFract="0.28621602"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.09779"
                           xFract="0.24855332"
                           y3="2.11885"
                           yFract="0.25104858"
                           z3="6.33508"
                           zFract="0.28510711"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0264"
                           xFract="0.00312796"
                           y3="4.22812"
                           yFract="0.50096209"
                           z3="6.38742"
                           zFract="0.28746265"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23612"
                           xFract="0.50190995"
                           y3="4.22254"
                           yFract="0.50030095"
                           z3="6.40796"
                           zFract="0.28838704"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00338"
                           xFract="-0.00040047"
                           y3="6.3555"
                           yFract="0.75302133"
                           z3="8.56103"
                           zFract="0.38528488"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.00511"
                           xFract="0.00060545"
                           y3="2.1139"
                           yFract="0.25046209"
                           z3="4.20056"
                           zFract="0.1890441"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.38202"
                           xFract="0.75616351"
                           y3="6.32562"
                           yFract="0.74948104"
                           z3="6.33946"
                           zFract="0.28530423"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.18201"
                           xFract="0.49549882"
                           y3="6.32102"
                           yFract="0.74893602"
                           z3="4.26688"
                           zFract="0.1920288"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.06726"
                           xFract="0.24493602"
                           y3="-0.01392"
                           yFract="-0.00164929"
                           z3="8.43492"
                           zFract="0.37960936"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.36637"
                           xFract="0.75430924"
                           y3="8.38491"
                           yFract="0.99347275"
                           z3="8.4838"
                           zFract="0.38180918"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.17966"
                           xFract="0.49522038"
                           y3="6.32846"
                           yFract="0.74981754"
                           z3="8.40682"
                           zFract="0.37834473"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.13837"
                           xFract="0.4903282"
                           y3="2.11383"
                           yFract="0.25045379"
                           z3="8.45369"
                           zFract="0.3804541"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.09741"
                           xFract="0.24850829"
                           y3="8.4189"
                           yFract="0.9975"
                           z3="4.22094"
                           zFract="0.1899613"/>
                     <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="2.10446"
                           xFract="0.2493436"
                           y3="4.23411"
                           yFract="0.5016718"
                           z3="4.24789"
                           zFract="0.19117417"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.06517"
                           xFract="0.00772156"
                           y3="2.09013"
                           yFract="0.24764573"
                           z3="8.60207"
                           zFract="0.38713186"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.19566"
                           xFract="0.49711611"
                           y3="8.43415"
                           yFract="0.99930687"
                           z3="6.39814"
                           zFract="0.28794509"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.04183"
                           xFract="0.00495616"
                           y3="6.29618"
                           yFract="0.74599289"
                           z3="4.19925"
                           zFract="0.18898515"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.02078"
                           xFract="0.00246209"
                           y3="-0.00394"
                           yFract="-0.00046682"
                           z3="6.36882"
                           zFract="0.28662556"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3534"
                           xFract="0.75277251"
                           y3="4.33585"
                           yFract="0.5137263"
                           z3="8.49747"
                           zFract="0.38242439"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.17623"
                           xFract="0.49481398"
                           y3="2.10326"
                           yFract="0.24920142"
                           z3="4.22521"
                           zFract="0.19015347"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.34237"
                           xFract="0.75146564"
                           y3="4.25055"
                           yFract="0.50361967"
                           z3="4.23223"
                           zFract="0.1904694"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.31653"
                           xFract="0.74840403"
                           y3="8.42029"
                           yFract="0.99766469"
                           z3="4.20847"
                           zFract="0.18940009"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.36681"
                           xFract="0.75436137"
                           y3="2.11891"
                           yFract="0.25105569"
                           z3="6.18639"
                           zFract="0.27841539"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.04595"
                           xFract="0.24241114"
                           y3="4.21144"
                           yFract="0.49898578"
                           z3="8.49312"
                           zFract="0.38222862"/>
                     <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="0.0245"
                           xFract="0.00290284"
                           y3="2.17861"
                           yFract="0.25812915"
                           z3="6.25399"
                           zFract="0.2814577"/>
                     <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="2.03721"
                           xFract="0.24137559"
                           y3="0.00461"
                           yFract="0.00054621"
                           z3="6.39193"
                           zFract="0.28766562"/>
                     <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="0.04615"
                           xFract="0.00546801"
                           y3="0.17497"
                           yFract="0.02073104"
                           z3="4.18792"
                           zFract="0.18847525"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.01128"
                           xFract="0.00133649"
                           y3="8.32279"
                           yFract="0.98611256"
                           z3="8.59163"
                           zFract="0.38666202"/>
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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="0.24633294"
                           y3="2.21248"
                           yFract="0.26214218"
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                           zFract="0.19157696"/>
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                           xFract="0.2483981"
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                           yFract="0.24945616"
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                           zFract="0.38401035"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.50678673"
                           y3="2.1860"
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                           zFract="0.28961746"/>
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                           xFract="0.7500"
                           y3="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.32">
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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="6.40951"
                           xFract="0.75942062"
                           y3="2.11275"
                           yFract="0.25032583"
                           z3="10.06147"
                           zFract="0.45281143"/>
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                           x3="2.09652"
                           xFract="0.24840284"
                           y3="6.31499"
                           yFract="0.74822156"
                           z3="6.35867"
                           zFract="0.28616877"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.09868"
                           xFract="0.24865877"
                           y3="2.1180"
                           yFract="0.25094787"
                           z3="6.33889"
                           zFract="0.28527858"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.02837"
                           xFract="0.00336137"
                           y3="4.22915"
                           yFract="0.50108412"
                           z3="6.38971"
                           zFract="0.28756571"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23612"
                           xFract="0.50190995"
                           y3="4.22259"
                           yFract="0.50030687"
                           z3="6.40935"
                           zFract="0.28844959"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00153"
                           xFract="-0.00018128"
                           y3="6.35821"
                           yFract="0.75334242"
                           z3="8.56527"
                           zFract="0.3854757"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.00563"
                           xFract="0.00066706"
                           y3="2.11296"
                           yFract="0.25035071"
                           z3="4.20158"
                           zFract="0.18909001"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.38198"
                           xFract="0.75615877"
                           y3="6.3258"
                           yFract="0.74950237"
                           z3="6.34611"
                           zFract="0.28560351"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.18371"
                           xFract="0.49570024"
                           y3="6.32151"
                           yFract="0.74899408"
                           z3="4.26873"
                           zFract="0.19211206"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.06722"
                           xFract="0.24493128"
                           y3="-0.01592"
                           yFract="-0.00188626"
                           z3="8.43798"
                           zFract="0.37974707"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.36655"
                           xFract="0.75433057"
                           y3="8.38625"
                           yFract="0.99363152"
                           z3="8.49074"
                           zFract="0.38212151"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.17778"
                           xFract="0.49499763"
                           y3="6.32734"
                           yFract="0.74968483"
                           z3="8.40918"
                           zFract="0.37845095"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="4.13558"
                           xFract="0.48999763"
                           y3="2.11346"
                           yFract="0.25040995"
                           z3="8.45737"
                           zFract="0.38061971"/>
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                           id="a22"
                           x3="2.09822"
                           xFract="0.24860427"
                           y3="8.41838"
                           yFract="0.99743839"
                           z3="4.22334"
                           zFract="0.19006931"/>
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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="2.10668"
                           xFract="0.24960664"
                           y3="4.23167"
                           yFract="0.5013827"
                           z3="4.24948"
                           zFract="0.19124572"/>
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                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a26"
                           x3="0.06653"
                           xFract="0.0078827"
                           y3="2.0886"
                           yFract="0.24746445"
                           z3="8.61267"
                           zFract="0.38760891"/>
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                           id="a27"
                           x3="4.19735"
                           xFract="0.49731635"
                           y3="8.43576"
                           yFract="0.99949763"
                           z3="6.40276"
                           zFract="0.28815302"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a30"
                           x3="0.03998"
                           xFract="0.00473697"
                           y3="6.29752"
                           yFract="0.74615166"
                           z3="4.19646"
                           zFract="0.18885959"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a34"
                           x3="0.0231"
                           xFract="0.00273697"
                           y3="-0.00377"
                           yFract="-0.00044668"
                           z3="6.37179"
                           zFract="0.28675923"/>
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                           xFract="0.75319194"
                           y3="4.33556"
                           yFract="0.51369194"
                           z3="8.50329"
                           zFract="0.38268632"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.1791"
                           xFract="0.49515403"
                           y3="2.10295"
                           yFract="0.24916469"
                           z3="4.22625"
                           zFract="0.19020027"/>
                     <atom elementType="Zn"
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                           x3="6.34227"
                           xFract="0.75145379"
                           y3="4.25011"
                           yFract="0.50356754"
                           z3="4.23196"
                           zFract="0.19045725"/>
                     <atom elementType="Zn"
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                           x3="6.31422"
                           xFract="0.74813033"
                           y3="8.41911"
                           yFract="0.99752488"
                           z3="4.20949"
                           zFract="0.18944599"/>
                     <atom elementType="Zn"
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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="6.36989"
                           xFract="0.7547263"
                           y3="2.1179"
                           yFract="0.25093602"
                           z3="6.18974"
                           zFract="0.27856616"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.04659"
                           xFract="0.24248697"
                           y3="4.21264"
                           yFract="0.49912796"
                           z3="8.49484"
                           zFract="0.38230603"/>
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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="0.02424"
                           xFract="0.00287204"
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                     <bond atomRefs2="a21 a51" order="S"/>
                     <bond atomRefs2="a21 a53" order="S"/>
                     <bond atomRefs2="a21 a61" order="S"/>
                     <bond atomRefs2="a21 a58" order="S"/>
                     <bond atomRefs2="a21 a78" order="S"/>
                     <bond atomRefs2="a22 a57" order="S"/>
                     <bond atomRefs2="a23 a59" order="S"/>
                     <bond atomRefs2="a23 a54" order="S"/>
                     <bond atomRefs2="a23 a56" order="S"/>
                     <bond atomRefs2="a24 a70" order="S"/>
                     <bond atomRefs2="a24 a64" order="S"/>
                     <bond atomRefs2="a24 a50" order="S"/>
                     <bond atomRefs2="a24 a65" order="S"/>
                     <bond atomRefs2="a25 a54" order="S"/>
                     <bond atomRefs2="a25 a56" order="S"/>
                     <bond atomRefs2="a25 a52" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a57" order="S"/>
                     <bond atomRefs2="a28 a49" order="S"/>
                     <bond atomRefs2="a28 a44" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a56" order="S"/>
                     <bond atomRefs2="a29 a59" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a76" order="S"/>
                     <bond atomRefs2="a29 a56" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a63" order="S"/>
                     <bond atomRefs2="a30 a70" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a66" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a35 a81" order="S"/>
                     <bond atomRefs2="a35 a68" order="S"/>
                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a75" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a51" order="S"/>
                     <bond atomRefs2="a41 a78" 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.34">
                  <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="6.40904"
                           xFract="0.75936493"
                           y3="2.11232"
                           yFract="0.25027488"
                           z3="10.06067"
                           zFract="0.45277543"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.09671"
                           xFract="0.24842536"
                           y3="6.31525"
                           yFract="0.74825237"
                           z3="6.3590"
                           zFract="0.28618362"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.09853"
                           xFract="0.248641"
                           y3="2.11804"
                           yFract="0.25095261"
                           z3="6.33926"
                           zFract="0.28529523"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.02851"
                           xFract="0.00337796"
                           y3="4.22908"
                           yFract="0.50107583"
                           z3="6.38994"
                           zFract="0.28757606"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23629"
                           xFract="0.50193009"
                           y3="4.22221"
                           yFract="0.50026185"
                           z3="6.40984"
                           zFract="0.28847165"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00151"
                           xFract="-0.00017891"
                           y3="6.35754"
                           yFract="0.75326303"
                           z3="8.56525"
                           zFract="0.3854748"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.00618"
                           xFract="0.00073223"
                           y3="2.11307"
                           yFract="0.25036374"
                           z3="4.20173"
                           zFract="0.18909676"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.38207"
                           xFract="0.75616943"
                           y3="6.32605"
                           yFract="0.74953199"
                           z3="6.34632"
                           zFract="0.28561296"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.18405"
                           xFract="0.49574052"
                           y3="6.32174"
                           yFract="0.74902133"
                           z3="4.2689"
                           zFract="0.19211971"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.06699"
                           xFract="0.24490403"
                           y3="-0.01561"
                           yFract="-0.00184953"
                           z3="8.43846"
                           zFract="0.37976868"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.36643"
                           xFract="0.75431635"
                           y3="8.38631"
                           yFract="0.99363863"
                           z3="8.49067"
                           zFract="0.38211836"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.1776"
                           xFract="0.4949763"
                           y3="6.32709"
                           yFract="0.74965521"
                           z3="8.40977"
                           zFract="0.3784775"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.13567"
                           xFract="0.49000829"
                           y3="2.1134"
                           yFract="0.25040284"
                           z3="8.45778"
                           zFract="0.38063816"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.09817"
                           xFract="0.24859834"
                           y3="8.41876"
                           yFract="0.99748341"
                           z3="4.22338"
                           zFract="0.19007111"/>
                     <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="2.1066"
                           xFract="0.24959716"
                           y3="4.23181"
                           yFract="0.50139929"
                           z3="4.24952"
                           zFract="0.19124752"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.06688"
                           xFract="0.00792417"
                           y3="2.08817"
                           yFract="0.24741351"
                           z3="8.61332"
                           zFract="0.38763816"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.19745"
                           xFract="0.4973282"
                           y3="8.43551"
                           yFract="0.99946801"
                           z3="6.40312"
                           zFract="0.28816922"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.03969"
                           xFract="0.00470261"
                           y3="6.29746"
                           yFract="0.74614455"
                           z3="4.19696"
                           zFract="0.18888209"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.02292"
                           xFract="0.00271564"
                           y3="-0.00376"
                           yFract="-0.0004455"
                           z3="6.37222"
                           zFract="0.28677858"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.35607"
                           xFract="0.75308886"
                           y3="4.3355"
                           yFract="0.51368483"
                           z3="8.50333"
                           zFract="0.38268812"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.17875"
                           xFract="0.49511256"
                           y3="2.10293"
                           yFract="0.24916232"
                           z3="4.22609"
                           zFract="0.19019307"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.34244"
                           xFract="0.75147393"
                           y3="4.25049"
                           yFract="0.50361256"
                           z3="4.23184"
                           zFract="0.19045185"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.31418"
                           xFract="0.74812559"
                           y3="8.41866"
                           yFract="0.99747156"
                           z3="4.20921"
                           zFract="0.18943339"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.36996"
                           xFract="0.7547346"
                           y3="2.11789"
                           yFract="0.25093483"
                           z3="6.19008"
                           zFract="0.27858146"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.04703"
                           xFract="0.2425391"
                           y3="4.2127"
                           yFract="0.49913507"
                           z3="8.4950"
                           zFract="0.38231323"/>
                     <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="0.02444"
                           xFract="0.00289573"
                           y3="2.18028"
                           yFract="0.25832701"
                           z3="6.25645"
                           zFract="0.28156841"/>
                     <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="2.03684"
                           xFract="0.24133175"
                           y3="0.00437"
                           yFract="0.00051777"
                           z3="6.38995"
                           zFract="0.28757651"/>
                     <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="0.04515"
                           xFract="0.00534953"
                           y3="0.17524"
                           yFract="0.02076303"
                           z3="4.1872"
                           zFract="0.18844284"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.00776"
                           xFract="0.00091943"
                           y3="8.32248"
                           yFract="0.98607583"
                           z3="8.59904"
                           zFract="0.3869955"/>
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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="0.24623697"
                           y3="2.2132"
                           yFract="0.26222749"
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                           zFract="0.1915018"/>
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                           xFract="0.24831991"
                           y3="2.10292"
                           yFract="0.24916114"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.50688981"
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                           yFract="0.25916351"
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                           zFract="0.2899973"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.0063128"
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                           yFract="0.0000"
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                           xFract="0.49475948"
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                           yFract="0.99646919"
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                           xFract="0.49895261"
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                           xFract="0.7500"
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                           yFract="0.2500"
                           z3="0.0000"
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                           xFract="0.7523436"
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                           xFract="0.74993483"
                           y3="2.00586"
                           yFract="0.23766114"
                           z3="9.09257"
                           zFract="0.40920657"/>
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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="0.00184834"
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                           yFract="0.74201303"
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                           zFract="0.28028398"/>
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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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                           id="a65"
                           x3="2.1322"
                           xFract="0.25263033"
                           y3="4.21157"
                           yFract="0.49900118"
                           z3="6.42688"
                           zFract="0.28923852"/>
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                           xFract="0.0000"
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                           yFract="0.5000"
                           z3="0.0000"
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                           x3="8.39568"
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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>
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               <molecule id="calculation.position.35">
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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="0.75913507"
                           y3="2.10976"
                           yFract="0.24997156"
                           z3="10.06291"
                           zFract="0.45287624"/>
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                           xFract="0.24847156"
                           y3="6.31653"
                           yFract="0.74840403"
                           z3="6.35964"
                           zFract="0.28621242"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
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                     <atom elementType="Ni"
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                           x3="2.09838"
                           xFract="0.24862322"
                           y3="2.11786"
                           yFract="0.25093128"
                           z3="6.3417"
                           zFract="0.28540504"/>
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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="a7"
                           x3="0.02962"
                           xFract="0.00350948"
                           y3="4.22923"
                           yFract="0.5010936"
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                           zFract="0.28764311"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.50198934"
                           y3="4.22111"
                           yFract="0.50013152"
                           z3="6.41179"
                           zFract="0.28855941"/>
                     <atom elementType="Ni"
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                           xFract="-0.0000936"
                           y3="6.35647"
                           yFract="0.75313626"
                           z3="8.56667"
                           zFract="0.3855387"/>
                     <atom elementType="Ni"
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                           x3="0.00802"
                           xFract="0.00095024"
                           y3="2.11307"
                           yFract="0.25036374"
                           z3="4.20252"
                           zFract="0.18913231"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3823"
                           xFract="0.75619668"
                           y3="6.32688"
                           yFract="0.74963033"
                           z3="6.34926"
                           zFract="0.28574527"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.18564"
                           xFract="0.49592891"
                           y3="6.32259"
                           yFract="0.74912204"
                           z3="4.27008"
                           zFract="0.19217282"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.06626"
                           xFract="0.24481754"
                           y3="-0.01535"
                           yFract="-0.00181872"
                           z3="8.44098"
                           zFract="0.37988209"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="6.36613"
                           xFract="0.75428081"
                           y3="8.38695"
                           yFract="0.99371445"
                           z3="8.49289"
                           zFract="0.38221827"/>
                     <atom elementType="Mg"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           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"/>
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                           xFract="0.49483649"
                           y3="6.32595"
                           yFract="0.74952014"
                           z3="8.41236"
                           zFract="0.37859406"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.48992299"
                           y3="2.11308"
                           yFract="0.25036493"
                           z3="8.4603"
                           zFract="0.38075158"/>
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                           xFract="0.24861256"
                           y3="8.41972"
                           yFract="0.99759716"
                           z3="4.22435"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2496564"
                           y3="4.23136"
                           yFract="0.50134597"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
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                           xFract="0.00810308"
                           y3="2.08633"
                           yFract="0.2471955"
                           z3="8.61899"
                           zFract="0.38789334"/>
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                           xFract="0.49743365"
                           y3="8.43533"
                           yFract="0.99944668"
                           z3="6.40583"
                           zFract="0.28829118"/>
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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="a29"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a30"
                           x3="0.03816"
                           xFract="0.00452133"
                           y3="6.29775"
                           yFract="0.74617891"
                           z3="4.1975"
                           zFract="0.18890639"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00274882"
                           y3="-0.00366"
                           yFract="-0.00043365"
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                           zFract="0.28688434"/>
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                           xFract="0.75292654"
                           y3="4.33519"
                           yFract="0.5136481"
                           z3="8.5055"
                           zFract="0.38278578"/>
                     <atom elementType="Zn"
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                           xFract="0.49510664"
                           y3="2.10276"
                           yFract="0.24914218"
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                           zFract="0.19018812"/>
                     <atom elementType="Zn"
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                     <bond atomRefs2="a35 a75" order="S"/>
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                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a40 a75" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a51" order="S"/>
                     <bond atomRefs2="a41 a78" 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="6.40502"
                           xFract="0.75888863"
                           y3="2.10703"
                           yFract="0.2496481"
                           z3="10.06531"
                           zFract="0.45298425"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.09752"
                           xFract="0.24852133"
                           y3="6.31789"
                           yFract="0.74856517"
                           z3="6.36032"
                           zFract="0.28624302"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.09823"
                           xFract="0.24860545"
                           y3="2.11766"
                           yFract="0.25090758"
                           z3="6.3443"
                           zFract="0.28552205"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0308"
                           xFract="0.00364929"
                           y3="4.22939"
                           yFract="0.50111256"
                           z3="6.39302"
                           zFract="0.28771467"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23732"
                           xFract="0.50205213"
                           y3="4.21993"
                           yFract="0.49999171"
                           z3="6.41388"
                           zFract="0.28865347"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00001"
                           xFract="-0.00000118"
                           y3="6.35533"
                           yFract="0.75300118"
                           z3="8.56818"
                           zFract="0.38560666"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.00999"
                           xFract="0.00118365"
                           y3="2.11307"
                           yFract="0.25036374"
                           z3="4.20338"
                           zFract="0.18917102"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.38255"
                           xFract="0.7562263"
                           y3="6.32776"
                           yFract="0.7497346"
                           z3="6.35241"
                           zFract="0.28588704"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.18735"
                           xFract="0.49613152"
                           y3="6.3235"
                           yFract="0.74922986"
                           z3="4.27134"
                           zFract="0.19222952"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.06549"
                           xFract="0.2447263"
                           y3="-0.01508"
                           yFract="-0.00178673"
                           z3="8.44367"
                           zFract="0.38000315"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.36582"
                           xFract="0.75424408"
                           y3="8.38765"
                           yFract="0.99379739"
                           z3="8.49527"
                           zFract="0.38232538"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.17515"
                           xFract="0.49468602"
                           y3="6.32473"
                           yFract="0.74937559"
                           z3="8.41514"
                           zFract="0.37871917"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.13419"
                           xFract="0.48983294"
                           y3="2.11274"
                           yFract="0.25032464"
                           z3="8.46299"
                           zFract="0.38087264"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.09842"
                           xFract="0.24862796"
                           y3="8.42074"
                           yFract="0.99771801"
                           z3="4.2254"
                           zFract="0.19016202"/>
                     <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="2.10765"
                           xFract="0.24972156"
                           y3="4.23088"
                           yFract="0.5012891"
                           z3="4.25092"
                           zFract="0.19131053"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.0700"
                           xFract="0.00829384"
                           y3="2.08437"
                           yFract="0.24696327"
                           z3="8.62505"
                           zFract="0.38816607"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.19929"
                           xFract="0.49754621"
                           y3="8.43513"
                           yFract="0.99942299"
                           z3="6.40872"
                           zFract="0.28842124"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.03653"
                           xFract="0.0043282"
                           y3="6.29807"
                           yFract="0.74621682"
                           z3="4.19807"
                           zFract="0.18893204"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0235"
                           xFract="0.00278436"
                           y3="-0.00356"
                           yFract="-0.0004218"
                           z3="6.37707"
                           zFract="0.28699685"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.35324"
                           xFract="0.75275355"
                           y3="4.33487"
                           yFract="0.51361019"
                           z3="8.50781"
                           zFract="0.38288974"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.17864"
                           xFract="0.49509953"
                           y3="2.10258"
                           yFract="0.24912085"
                           z3="4.22586"
                           zFract="0.19018272"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.34347"
                           xFract="0.75159597"
                           y3="4.25251"
                           yFract="0.5038519"
                           z3="4.23088"
                           zFract="0.19040864"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3123"
                           xFract="0.74790284"
                           y3="8.41498"
                           yFract="0.99703555"
                           z3="4.20821"
                           zFract="0.18938839"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.37262"
                           xFract="0.75504976"
                           y3="2.11707"
                           yFract="0.25083768"
                           z3="6.19467"
                           zFract="0.27878803"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.05025"
                           xFract="0.24292062"
                           y3="4.21394"
                           yFract="0.49928199"
                           z3="8.49721"
                           zFract="0.38241269"/>
                     <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="0.02552"
                           xFract="0.0030237"
                           y3="2.18027"
                           yFract="0.25832583"
                           z3="6.25789"
                           zFract="0.28163321"/>
                     <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="2.03737"
                           xFract="0.24139455"
                           y3="0.00531"
                           yFract="0.00062915"
                           z3="6.38906"
                           zFract="0.28753645"/>
                     <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="0.04462"
                           xFract="0.00528673"
                           y3="0.1762"
                           yFract="0.02087678"
                           z3="4.18708"
                           zFract="0.18843744"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="0.00063863"
                           y3="8.32381"
                           yFract="0.98623341"
                           z3="8.60639"
                           zFract="0.38732628"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2461481"
                           y3="2.21141"
                           yFract="0.2620154"
                           z3="4.25308"
                           zFract="0.19140774"/>
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                           xFract="0.24820024"
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                           yFract="0.24903791"
                           z3="8.54443"
                           zFract="0.3845378"/>
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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="0.5068673"
                           y3="2.18852"
                           yFract="0.25930332"
                           z3="6.44856"
                           zFract="0.29021422"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.76083886"
                           y3="0.05105"
                           yFract="0.00604858"
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                           zFract="0.29054365"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49504976"
                           y3="8.4123"
                           yFract="0.99671801"
                           z3="4.34654"
                           zFract="0.19561386"/>
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                           xFract="0.49863033"
                           y3="-0.01403"
                           yFract="-0.00166232"
                           z3="8.57177"
                           zFract="0.38576823"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="6.34854"
                           xFract="0.75219668"
                           y3="2.07031"
                           yFract="0.24529739"
                           z3="4.16516"
                           zFract="0.18745095"/>
                     <atom elementType="O"
                           id="a61"
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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="a36 a60" order="S"/>
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                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
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                     <bond atomRefs2="a40 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.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>
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                           id="a1"
                           x3="6.40196"
                           xFract="0.75852607"
                           y3="2.1034"
                           yFract="0.24921801"
                           z3="10.07282"
                           zFract="0.45332223"/>
                     <atom elementType="Ni"
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                           x3="2.09838"
                           xFract="0.24862322"
                           y3="6.31933"
                           yFract="0.74873578"
                           z3="6.36115"
                           zFract="0.28628038"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.09788"
                           xFract="0.24856398"
                           y3="2.11763"
                           yFract="0.25090403"
                           z3="6.34737"
                           zFract="0.28566022"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.03151"
                           xFract="0.00373341"
                           y3="4.22921"
                           yFract="0.50109123"
                           z3="6.39595"
                           zFract="0.28784653"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2385"
                           xFract="0.50219194"
                           y3="4.21901"
                           yFract="0.4998827"
                           z3="6.41688"
                           zFract="0.28878848"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00046"
                           xFract="-0.0000545"
                           y3="6.35331"
                           yFract="0.75276185"
                           z3="8.57032"
                           zFract="0.38570297"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.01073"
                           xFract="0.00127133"
                           y3="2.11375"
                           yFract="0.25044431"
                           z3="4.20415"
                           zFract="0.18920567"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.38316"
                           xFract="0.75629858"
                           y3="6.32913"
                           yFract="0.74989692"
                           z3="6.35596"
                           zFract="0.2860468"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.18839"
                           xFract="0.49625474"
                           y3="6.32453"
                           yFract="0.7493519"
                           z3="4.2733"
                           zFract="0.19231773"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.06384"
                           xFract="0.24453081"
                           y3="-0.01386"
                           yFract="-0.00164218"
                           z3="8.44726"
                           zFract="0.38016472"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.36507"
                           xFract="0.75415521"
                           y3="8.38799"
                           yFract="0.99383768"
                           z3="8.49857"
                           zFract="0.3824739"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.17386"
                           xFract="0.49453318"
                           y3="6.32402"
                           yFract="0.74929147"
                           z3="8.41963"
                           zFract="0.37892124"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.13398"
                           xFract="0.48980806"
                           y3="2.11177"
                           yFract="0.25020972"
                           z3="8.46706"
                           zFract="0.38105581"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.09835"
                           xFract="0.24861967"
                           y3="8.4223"
                           yFract="0.99790284"
                           z3="4.22611"
                           zFract="0.19019397"/>
                     <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="2.10791"
                           xFract="0.24975237"
                           y3="4.23116"
                           yFract="0.50132227"
                           z3="4.25125"
                           zFract="0.19132538"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.07188"
                           xFract="0.00851659"
                           y3="2.08142"
                           yFract="0.24661374"
                           z3="8.63413"
                           zFract="0.38857471"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2005"
                           xFract="0.49768957"
                           y3="8.43463"
                           yFract="0.99936374"
                           z3="6.41296"
                           zFract="0.28861206"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.03524"
                           xFract="0.00417536"
                           y3="6.29829"
                           yFract="0.74624289"
                           z3="4.20045"
                           zFract="0.18903915"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.02299"
                           xFract="0.00272393"
                           y3="-0.00321"
                           yFract="-0.00038033"
                           z3="6.38094"
                           zFract="0.28717102"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.35057"
                           xFract="0.7524372"
                           y3="4.33488"
                           yFract="0.51361137"
                           z3="8.51078"
                           zFract="0.3830234"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.17803"
                           xFract="0.49502725"
                           y3="2.10269"
                           yFract="0.24913389"
                           z3="4.22584"
                           zFract="0.19018182"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.34396"
                           xFract="0.75165403"
                           y3="4.25329"
                           yFract="0.50394431"
                           z3="4.23115"
                           zFract="0.19042079"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.31218"
                           xFract="0.74788863"
                           y3="8.41406"
                           yFract="0.99692654"
                           z3="4.20723"
                           zFract="0.18934428"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.37376"
                           xFract="0.75518483"
                           y3="2.11686"
                           yFract="0.2508128"
                           z3="6.19581"
                           zFract="0.27883933"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.05215"
                           xFract="0.24314573"
                           y3="4.21421"
                           yFract="0.49931398"
                           z3="8.49825"
                           zFract="0.3824595"/>
                     <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="0.02676"
                           xFract="0.00317062"
                           y3="2.17953"
                           yFract="0.25823815"
                           z3="6.2585"
                           zFract="0.28166067"/>
                     <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="2.03789"
                           xFract="0.24145616"
                           y3="0.00672"
                           yFract="0.00079621"
                           z3="6.39078"
                           zFract="0.28761386"/>
                     <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="0.04429"
                           xFract="0.00524763"
                           y3="0.17674"
                           yFract="0.02094076"
                           z3="4.18782"
                           zFract="0.18847075"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.00632"
                           xFract="0.00074882"
                           y3="8.32452"
                           yFract="0.98631754"
                           z3="8.61165"
                           zFract="0.38756301"/>
                     <atom elementType="O"
                           id="a49"
                           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="2.0776"
                           xFract="0.24616114"
                           y3="2.20955"
                           yFract="0.26179502"
                           z3="4.25283"
                           zFract="0.19139649"/>
                     <atom elementType="O"
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                           x3="2.09409"
                           xFract="0.24811493"
                           y3="2.10253"
                           yFract="0.24911493"
                           z3="8.54852"
                           zFract="0.38472187"/>
                     <atom elementType="O"
                           id="a52"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a53"
                           x3="4.2778"
                           xFract="0.50684834"
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                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a35 a81" order="S"/>
                     <bond atomRefs2="a35 a68" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a40 a75" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a51" order="S"/>
                     <bond atomRefs2="a41 a78" 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.42">
                  <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="6.39764"
                           xFract="0.75801422"
                           y3="2.09834"
                           yFract="0.24861848"
                           z3="10.07609"
                           zFract="0.4534694"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.0994"
                           xFract="0.24874408"
                           y3="6.32043"
                           yFract="0.74886611"
                           z3="6.3618"
                           zFract="0.28630963"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.09747"
                           xFract="0.2485154"
                           y3="2.11778"
                           yFract="0.2509218"
                           z3="6.35018"
                           zFract="0.28578668"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.03141"
                           xFract="0.00372156"
                           y3="4.22868"
                           yFract="0.50102844"
                           z3="6.40006"
                           zFract="0.2880315"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.24016"
                           xFract="0.50238863"
                           y3="4.2188"
                           yFract="0.49985782"
                           z3="6.4202"
                           zFract="0.28893789"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00217"
                           xFract="-0.00025711"
                           y3="6.35115"
                           yFract="0.75250592"
                           z3="8.57313"
                           zFract="0.38582943"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.00956"
                           xFract="0.0011327"
                           y3="2.11491"
                           yFract="0.25058175"
                           z3="4.2047"
                           zFract="0.18923042"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.38407"
                           xFract="0.7564064"
                           y3="6.33068"
                           yFract="0.75008057"
                           z3="6.35939"
                           zFract="0.28620117"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.18831"
                           xFract="0.49624526"
                           y3="6.32536"
                           yFract="0.74945024"
                           z3="4.27578"
                           zFract="0.19242934"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.06159"
                           xFract="0.24426422"
                           y3="-0.01198"
                           yFract="-0.00141943"
                           z3="8.45115"
                           zFract="0.38033978"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.36412"
                           xFract="0.75404265"
                           y3="8.38763"
                           yFract="0.99379502"
                           z3="8.50254"
                           zFract="0.38265257"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.17279"
                           xFract="0.4944064"
                           y3="6.32421"
                           yFract="0.74931398"
                           z3="8.42521"
                           zFract="0.37917237"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.1344"
                           xFract="0.48985782"
                           y3="2.11026"
                           yFract="0.25003081"
                           z3="8.47175"
                           zFract="0.38126688"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.09811"
                           xFract="0.24859123"
                           y3="8.42402"
                           yFract="0.99810664"
                           z3="4.22638"
                           zFract="0.19020612"/>
                     <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="2.10788"
                           xFract="0.24974882"
                           y3="4.23213"
                           yFract="0.5014372"
                           z3="4.25105"
                           zFract="0.19131638"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.07367"
                           xFract="0.00872867"
                           y3="2.0780"
                           yFract="0.24620853"
                           z3="8.64542"
                           zFract="0.38908281"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2018"
                           xFract="0.4978436"
                           y3="8.43408"
                           yFract="0.99929858"
                           z3="6.4180"
                           zFract="0.28883888"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.03478"
                           xFract="0.00412085"
                           y3="6.29841"
                           yFract="0.74625711"
                           z3="4.20432"
                           zFract="0.18921332"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.02189"
                           xFract="0.0025936"
                           y3="-0.00258"
                           yFract="-0.00030569"
                           z3="6.3856"
                           zFract="0.28738074"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.34761"
                           xFract="0.75208649"
                           y3="4.33529"
                           yFract="0.51365995"
                           z3="8.51413"
                           zFract="0.38317417"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.17703"
                           xFract="0.49490877"
                           y3="2.10317"
                           yFract="0.24919076"
                           z3="4.2261"
                           zFract="0.19019352"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.34426"
                           xFract="0.75168957"
                           y3="4.25339"
                           yFract="0.50395616"
                           z3="4.2324"
                           zFract="0.19047705"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.31317"
                           xFract="0.74800592"
                           y3="8.41468"
                           yFract="0.9970"
                           z3="4.20603"
                           zFract="0.18929028"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.37435"
                           xFract="0.75525474"
                           y3="2.11698"
                           yFract="0.25082701"
                           z3="6.19511"
                           zFract="0.27880783"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.05384"
                           xFract="0.24334597"
                           y3="4.21396"
                           yFract="0.49928436"
                           z3="8.49901"
                           zFract="0.3824937"/>
                     <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="0.02846"
                           xFract="0.00337204"
                           y3="2.17814"
                           yFract="0.25807346"
                           z3="6.25885"
                           zFract="0.28167642"/>
                     <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="2.03862"
                           xFract="0.24154265"
                           y3="0.0089"
                           yFract="0.0010545"
                           z3="6.39482"
                           zFract="0.28779568"/>
                     <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="0.04386"
                           xFract="0.00519668"
                           y3="0.17728"
                           yFract="0.02100474"
                           z3="4.18941"
                           zFract="0.1885423"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.00944"
                           xFract="0.00111848"
                           y3="8.32485"
                           yFract="0.98635664"
                           z3="8.6180"
                           zFract="0.38784878"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
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                           yFract="0.25918602"
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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.43">
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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="0.75783531"
                           y3="2.09658"
                           yFract="0.24840995"
                           z3="10.07723"
                           zFract="0.4535207"/>
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                           xFract="0.24878555"
                           y3="6.32081"
                           yFract="0.74891114"
                           z3="6.36203"
                           zFract="0.28631998"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="2.09733"
                           xFract="0.24849882"
                           y3="2.11783"
                           yFract="0.25092773"
                           z3="6.35116"
                           zFract="0.28583078"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.03138"
                           xFract="0.00371801"
                           y3="4.22849"
                           yFract="0.50100592"
                           z3="6.4015"
                           zFract="0.28809631"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.24074"
                           xFract="0.50245735"
                           y3="4.21873"
                           yFract="0.49984953"
                           z3="6.42137"
                           zFract="0.28899055"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00277"
                           xFract="-0.0003282"
                           y3="6.35039"
                           yFract="0.75241588"
                           z3="8.57411"
                           zFract="0.38587354"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.00914"
                           xFract="0.00108294"
                           y3="2.11531"
                           yFract="0.25062915"
                           z3="4.20489"
                           zFract="0.18923897"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.38438"
                           xFract="0.75644313"
                           y3="6.33122"
                           yFract="0.75014455"
                           z3="6.36059"
                           zFract="0.28625518"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.18828"
                           xFract="0.49624171"
                           y3="6.32565"
                           yFract="0.7494846"
                           z3="4.27665"
                           zFract="0.1924685"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.06081"
                           xFract="0.2441718"
                           y3="-0.01132"
                           yFract="-0.00134123"
                           z3="8.4525"
                           zFract="0.38040054"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.36378"
                           xFract="0.75400237"
                           y3="8.3875"
                           yFract="0.99377962"
                           z3="8.50393"
                           zFract="0.38271512"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.17242"
                           xFract="0.49436256"
                           y3="6.32428"
                           yFract="0.74932227"
                           z3="8.42716"
                           zFract="0.37926013"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.13455"
                           xFract="0.48987559"
                           y3="2.10974"
                           yFract="0.24996919"
                           z3="8.47339"
                           zFract="0.38134068"/>
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                           id="a22"
                           x3="2.09803"
                           xFract="0.24858175"
                           y3="8.42462"
                           yFract="0.99817773"
                           z3="4.22648"
                           zFract="0.19021062"/>
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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="2.10787"
                           xFract="0.24974763"
                           y3="4.23246"
                           yFract="0.5014763"
                           z3="4.25098"
                           zFract="0.19131323"/>
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                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a26"
                           x3="0.07429"
                           xFract="0.00880213"
                           y3="2.0768"
                           yFract="0.24606635"
                           z3="8.64937"
                           zFract="0.38926058"/>
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                           id="a27"
                           x3="4.20225"
                           xFract="0.49789692"
                           y3="8.43388"
                           yFract="0.99927488"
                           z3="6.41977"
                           zFract="0.28891854"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.03462"
                           xFract="0.0041019"
                           y3="6.29845"
                           yFract="0.74626185"
                           z3="4.20567"
                           zFract="0.18927408"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.02151"
                           xFract="0.00254858"
                           y3="-0.00236"
                           yFract="-0.00027962"
                           z3="6.38722"
                           zFract="0.28745365"/>
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                           x3="6.34658"
                           xFract="0.75196445"
                           y3="4.33544"
                           yFract="0.51367773"
                           z3="8.5153"
                           zFract="0.38322682"/>
                     <atom elementType="Zn"
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                           x3="4.17669"
                           xFract="0.49486848"
                           y3="2.10333"
                           yFract="0.24920972"
                           z3="4.22619"
                           zFract="0.19019757"/>
                     <atom elementType="Zn"
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                           xFract="0.75170142"
                           y3="4.25342"
                           yFract="0.50395972"
                           z3="4.23284"
                           zFract="0.19049685"/>
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                           x3="6.31352"
                           xFract="0.74804739"
                           y3="8.4149"
                           yFract="0.99702607"
                           z3="4.20561"
                           zFract="0.18927138"/>
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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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                           xFract="0.75527844"
                           y3="2.11702"
                           yFract="0.25083175"
                           z3="6.19487"
                           zFract="0.27879703"/>
                     <atom elementType="Zn"
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                           x3="2.05443"
                           xFract="0.24341588"
                           y3="4.21387"
                           yFract="0.4992737"
                           z3="8.49928"
                           zFract="0.38250585"/>
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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="0.02906"
                           xFract="0.00344313"
                           y3="2.17765"
                           yFract="0.2580154"
                           z3="6.25897"
                           zFract="0.28168182"/>
                     <atom elementType="O"
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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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                           xFract="0.24157227"
                           y3="0.00967"
                           yFract="0.00114573"
                           z3="6.39623"
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                     <bond atomRefs2="a23 a54" order="S"/>
                     <bond atomRefs2="a23 a56" order="S"/>
                     <bond atomRefs2="a24 a70" order="S"/>
                     <bond atomRefs2="a24 a64" order="S"/>
                     <bond atomRefs2="a24 a50" order="S"/>
                     <bond atomRefs2="a24 a65" order="S"/>
                     <bond atomRefs2="a25 a56" order="S"/>
                     <bond atomRefs2="a25 a52" order="S"/>
                     <bond atomRefs2="a25 a54" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a57" order="S"/>
                     <bond atomRefs2="a27 a73" order="S"/>
                     <bond atomRefs2="a28 a49" order="S"/>
                     <bond atomRefs2="a28 a44" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a56" order="S"/>
                     <bond atomRefs2="a29 a76" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a56" order="S"/>
                     <bond atomRefs2="a29 a59" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a63" order="S"/>
                     <bond atomRefs2="a30 a70" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a66" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a35 a81" order="S"/>
                     <bond atomRefs2="a35 a68" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a40 a75" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a51" order="S"/>
                     <bond atomRefs2="a41 a78" 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="6.39729"
                           xFract="0.75797275"
                           y3="2.09793"
                           yFract="0.24856991"
                           z3="10.07635"
                           zFract="0.4534811"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.09948"
                           xFract="0.24875355"
                           y3="6.32052"
                           yFract="0.74887678"
                           z3="6.36186"
                           zFract="0.28631233"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.09744"
                           xFract="0.24851185"
                           y3="2.11779"
                           yFract="0.25092299"
                           z3="6.35041"
                           zFract="0.28579703"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0314"
                           xFract="0.00372038"
                           y3="4.22863"
                           yFract="0.50102251"
                           z3="6.40039"
                           zFract="0.28804635"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.24029"
                           xFract="0.50240403"
                           y3="4.21878"
                           yFract="0.49985545"
                           z3="6.42047"
                           zFract="0.28895005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00231"
                           xFract="-0.0002737"
                           y3="6.35097"
                           yFract="0.7524846"
                           z3="8.57335"
                           zFract="0.38583933"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.00946"
                           xFract="0.00112085"
                           y3="2.1150"
                           yFract="0.25059242"
                           z3="4.20474"
                           zFract="0.18923222"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.38414"
                           xFract="0.75641469"
                           y3="6.33081"
                           yFract="0.75009597"
                           z3="6.35967"
                           zFract="0.28621377"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.18831"
                           xFract="0.49624526"
                           y3="6.32543"
                           yFract="0.74945853"
                           z3="4.27598"
                           zFract="0.19243834"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.06141"
                           xFract="0.24424289"
                           y3="-0.01182"
                           yFract="-0.00140047"
                           z3="8.45146"
                           zFract="0.38035374"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.36404"
                           xFract="0.75403318"
                           y3="8.3876"
                           yFract="0.99379147"
                           z3="8.50286"
                           zFract="0.38266697"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.17271"
                           xFract="0.49439692"
                           y3="6.32423"
                           yFract="0.74931635"
                           z3="8.42567"
                           zFract="0.37919307"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.13444"
                           xFract="0.48986256"
                           y3="2.11014"
                           yFract="0.25001659"
                           z3="8.47213"
                           zFract="0.38128398"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.0981"
                           xFract="0.24859005"
                           y3="8.42416"
                           yFract="0.99812322"
                           z3="4.2264"
                           zFract="0.19020702"/>
                     <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="2.10788"
                           xFract="0.24974882"
                           y3="4.2322"
                           yFract="0.5014455"
                           z3="4.25103"
                           zFract="0.19131548"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.07381"
                           xFract="0.00874526"
                           y3="2.07772"
                           yFract="0.24617536"
                           z3="8.64634"
                           zFract="0.38912421"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2019"
                           xFract="0.49785545"
                           y3="8.43403"
                           yFract="0.99929265"
                           z3="6.41841"
                           zFract="0.28885734"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.03474"
                           xFract="0.00411611"
                           y3="6.29842"
                           yFract="0.74625829"
                           z3="4.20464"
                           zFract="0.18922772"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0218"
                           xFract="0.00258294"
                           y3="-0.00253"
                           yFract="-0.00029976"
                           z3="6.38598"
                           zFract="0.28739784"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.34737"
                           xFract="0.75205806"
                           y3="4.33533"
                           yFract="0.51366469"
                           z3="8.5144"
                           zFract="0.38318632"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.17695"
                           xFract="0.49489929"
                           y3="2.10321"
                           yFract="0.2491955"
                           z3="4.22612"
                           zFract="0.19019442"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.34428"
                           xFract="0.75169194"
                           y3="4.2534"
                           yFract="0.50395735"
                           z3="4.2325"
                           zFract="0.19048155"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.31325"
                           xFract="0.7480154"
                           y3="8.41474"
                           yFract="0.99700711"
                           z3="4.20593"
                           zFract="0.18928578"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3744"
                           xFract="0.75526066"
                           y3="2.11699"
                           yFract="0.2508282"
                           z3="6.19505"
                           zFract="0.27880513"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.05398"
                           xFract="0.24336256"
                           y3="4.21394"
                           yFract="0.49928199"
                           z3="8.49907"
                           zFract="0.3824964"/>
                     <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="0.0286"
                           xFract="0.00338863"
                           y3="2.17802"
                           yFract="0.25805924"
                           z3="6.25888"
                           zFract="0.28167777"/>
                     <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="2.03868"
                           xFract="0.24154976"
                           y3="0.00908"
                           yFract="0.00107583"
                           z3="6.39515"
                           zFract="0.28781053"/>
                     <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="0.04382"
                           xFract="0.00519194"
                           y3="0.17732"
                           yFract="0.02100948"
                           z3="4.18953"
                           zFract="0.1885477"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.0097"
                           xFract="0.00114929"
                           y3="8.32487"
                           yFract="0.986359"
                           z3="8.61852"
                           zFract="0.38787219"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24625118"
                           y3="2.20692"
                           yFract="0.26148341"
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                           zFract="0.19143609"/>
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                           xFract="0.24800829"
                           y3="2.10456"
                           yFract="0.24935545"
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                           zFract="0.3849604"/>
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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="0.5068282"
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                           xFract="0.7500"
                           y3="0.0000"
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                           zFract="0.09495005"/>
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                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.75207701"
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                           xFract="0.75079976"
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                           yFract="0.23650592"
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                           xFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.00169076"
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                           yFract="0.74262915"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           x3="2.13321"
                           xFract="0.25275"
                           y3="4.21072"
                           yFract="0.49890047"
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                           xFract="0.0000"
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                           yFract="0.5000"
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                           xFract="0.2500"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               </molecule>
               <molecule id="calculation.position.46">
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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="0.75788744"
                           y3="2.09709"
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                           z3="10.07658"
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                           xFract="0.24873578"
                           y3="6.32019"
                           yFract="0.74883768"
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
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                     <atom elementType="Ni"
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                           x3="2.09756"
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                           yFract="0.25094076"
                           z3="6.35027"
                           zFract="0.28579073"/>
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           xFract="0.00367299"
                           y3="4.22838"
                           yFract="0.50099289"
                           z3="6.40161"
                           zFract="0.28810126"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.50241232"
                           y3="4.21908"
                           yFract="0.499891"
                           z3="6.42096"
                           zFract="0.2889721"/>
                     <atom elementType="Ni"
                           id="a10"
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                           xFract="-0.00026066"
                           y3="6.35127"
                           yFract="0.75252014"
                           z3="8.57423"
                           zFract="0.38587894"/>
                     <atom elementType="Ni"
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                           x3="0.00883"
                           xFract="0.00104621"
                           y3="2.11477"
                           yFract="0.25056517"
                           z3="4.20499"
                           zFract="0.18924347"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.38422"
                           xFract="0.75642417"
                           y3="6.33075"
                           yFract="0.75008886"
                           z3="6.35975"
                           zFract="0.28621737"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.18786"
                           xFract="0.49619194"
                           y3="6.32533"
                           yFract="0.74944668"
                           z3="4.27656"
                           zFract="0.19246445"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.06148"
                           xFract="0.24425118"
                           y3="-0.01169"
                           yFract="-0.00138507"
                           z3="8.45183"
                           zFract="0.38037039"/>
                     <atom elementType="Mg"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.36441"
                           xFract="0.75407701"
                           y3="8.3870"
                           yFract="0.99372038"
                           z3="8.50369"
                           zFract="0.38270432"/>
                     <atom elementType="Mg"
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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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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49438863"
                           y3="6.32491"
                           yFract="0.74939692"
                           z3="8.42657"
                           zFract="0.37923357"/>
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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="0.48989218"
                           y3="2.11003"
                           yFract="0.25000355"
                           z3="8.47232"
                           zFract="0.38129253"/>
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                           xFract="0.24860308"
                           y3="8.42414"
                           yFract="0.99812085"
                           z3="4.22655"
                           zFract="0.19021377"/>
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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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                           xFract="0.24974526"
                           y3="4.23199"
                           yFract="0.50142062"
                           z3="4.25095"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.00872986"
                           y3="2.07769"
                           yFract="0.2461718"
                           z3="8.6484"
                           zFract="0.38921692"/>
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                           xFract="0.49785782"
                           y3="8.43424"
                           yFract="0.99931754"
                           z3="6.41905"
                           zFract="0.28888614"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.03531"
                           xFract="0.00418365"
                           y3="6.29845"
                           yFract="0.74626185"
                           z3="4.20529"
                           zFract="0.18925698"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="-0.00218"
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                           zFract="0.28742754"/>
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                           xFract="0.75216469"
                           y3="4.33523"
                           yFract="0.51365284"
                           z3="8.51527"
                           zFract="0.38322547"/>
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                           xFract="0.49487085"
                           y3="2.10343"
                           yFract="0.24922156"
                           z3="4.22654"
                           zFract="0.19021332"/>
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                           xFract="0.75170853"
                           y3="4.25299"
                           yFract="0.50390877"
                           z3="4.23336"
                           zFract="0.19052025"/>
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                     <bond atomRefs2="a24 a70" order="S"/>
                     <bond atomRefs2="a24 a64" order="S"/>
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                     <bond atomRefs2="a33 a66" order="S"/>
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                     <bond atomRefs2="a35 a81" order="S"/>
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                     <bond atomRefs2="a35 a75" order="S"/>
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                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a40 a75" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a51" order="S"/>
                     <bond atomRefs2="a41 a78" 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="6.39341"
                           xFract="0.75751303"
                           y3="2.09341"
                           yFract="0.24803436"
                           z3="10.07756"
                           zFract="0.45353555"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.09867"
                           xFract="0.24865758"
                           y3="6.31875"
                           yFract="0.74866706"
                           z3="6.36228"
                           zFract="0.28633123"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.09807"
                           xFract="0.24858649"
                           y3="2.11859"
                           yFract="0.25101777"
                           z3="6.34969"
                           zFract="0.28576463"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.02924"
                           xFract="0.00346445"
                           y3="4.22728"
                           yFract="0.50086256"
                           z3="6.40696"
                           zFract="0.28834203"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.24063"
                           xFract="0.50244431"
                           y3="4.2204"
                           yFract="0.50004739"
                           z3="6.42311"
                           zFract="0.28906886"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00174"
                           xFract="-0.00020616"
                           y3="6.3526"
                           yFract="0.75267773"
                           z3="8.57809"
                           zFract="0.38605266"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.00608"
                           xFract="0.00072038"
                           y3="2.11375"
                           yFract="0.25044431"
                           z3="4.20604"
                           zFract="0.18929073"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.38457"
                           xFract="0.75646564"
                           y3="6.33051"
                           yFract="0.75006043"
                           z3="6.36013"
                           zFract="0.28623447"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.18591"
                           xFract="0.4959609"
                           y3="6.32488"
                           yFract="0.74939336"
                           z3="4.27909"
                           zFract="0.19257831"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.0618"
                           xFract="0.2442891"
                           y3="-0.01111"
                           yFract="-0.00131635"
                           z3="8.45343"
                           zFract="0.38044239"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.36604"
                           xFract="0.75427014"
                           y3="8.38438"
                           yFract="0.99340995"
                           z3="8.50733"
                           zFract="0.38286814"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.17233"
                           xFract="0.4943519"
                           y3="6.32792"
                           yFract="0.74975355"
                           z3="8.43052"
                           zFract="0.37941134"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.13578"
                           xFract="0.49002133"
                           y3="2.10954"
                           yFract="0.2499455"
                           z3="8.47316"
                           zFract="0.38133033"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.09869"
                           xFract="0.24865995"
                           y3="8.42406"
                           yFract="0.99811137"
                           z3="4.22717"
                           zFract="0.19024167"/>
                     <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="2.10773"
                           xFract="0.24973104"
                           y3="4.23107"
                           yFract="0.50131161"
                           z3="4.25057"
                           zFract="0.19129478"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.07311"
                           xFract="0.00866232"
                           y3="2.07753"
                           yFract="0.24615284"
                           z3="8.65747"
                           zFract="0.38962511"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.20197"
                           xFract="0.49786374"
                           y3="8.43515"
                           yFract="0.99942536"
                           z3="6.42184"
                           zFract="0.2890117"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.03779"
                           xFract="0.00447749"
                           y3="6.29859"
                           yFract="0.74627844"
                           z3="4.20815"
                           zFract="0.18938569"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.02375"
                           xFract="0.00281398"
                           y3="-0.00067"
                           yFract="-0.00007938"
                           z3="6.38954"
                           zFract="0.28755806"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.35222"
                           xFract="0.7526327"
                           y3="4.33479"
                           yFract="0.51360071"
                           z3="8.51912"
                           zFract="0.38339874"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.17566"
                           xFract="0.49474645"
                           y3="2.1044"
                           yFract="0.24933649"
                           z3="4.2284"
                           zFract="0.19029703"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.34504"
                           xFract="0.75178199"
                           y3="4.25122"
                           yFract="0.50369905"
                           z3="4.23711"
                           zFract="0.19068902"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.31704"
                           xFract="0.74846445"
                           y3="8.41722"
                           yFract="0.99730095"
                           z3="4.20653"
                           zFract="0.18931278"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3722"
                           xFract="0.7550"
                           y3="2.11815"
                           yFract="0.25096564"
                           z3="6.19179"
                           zFract="0.27865842"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.05301"
                           xFract="0.24324763"
                           y3="4.21206"
                           yFract="0.49905924"
                           z3="8.50007"
                           zFract="0.3825414"/>
                     <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="0.02737"
                           xFract="0.00324289"
                           y3="2.17804"
                           yFract="0.25806161"
                           z3="6.2574"
                           zFract="0.28161116"/>
                     <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="2.03823"
                           xFract="0.24149645"
                           y3="0.0096"
                           yFract="0.00113744"
                           z3="6.40372"
                           zFract="0.28819622"/>
                     <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="0.0425"
                           xFract="0.00503555"
                           y3="0.17762"
                           yFract="0.02104502"
                           z3="4.1915"
                           zFract="0.18863636"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.01029"
                           xFract="0.00121919"
                           y3="8.32123"
                           yFract="0.98592773"
                           z3="8.62226"
                           zFract="0.3880405"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24633768"
                           y3="2.20742"
                           yFract="0.26154265"
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                           xFract="0.24802844"
                           y3="2.10753"
                           yFract="0.24970735"
                           z3="8.55667"
                           zFract="0.38508866"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.5069455"
                           y3="2.18472"
                           yFract="0.25885308"
                           z3="6.45499"
                           zFract="0.2905036"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7611173"
                           y3="0.05043"
                           yFract="0.00597512"
                           z3="6.46496"
                           zFract="0.2909523"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.18358"
                           xFract="0.49568483"
                           y3="8.4154"
                           yFract="0.99708531"
                           z3="4.3580"
                           zFract="0.19612961"/>
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                           x3="4.20715"
                           xFract="0.49847749"
                           y3="-0.01229"
                           yFract="-0.00145616"
                           z3="8.58994"
                           zFract="0.38658596"/>
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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="6.34967"
                           xFract="0.75233057"
                           y3="2.07006"
                           yFract="0.24526777"
                           z3="4.17019"
                           zFract="0.18767732"/>
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                           x3="6.33878"
                           xFract="0.75104028"
                           y3="1.99654"
                           yFract="0.23655687"
                           z3="9.1091"
                           zFract="0.4099505"/>
                     <atom elementType="O"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <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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                           y3="2.1100"
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                           z3="0.0000"
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                     <bond atomRefs2="a39 a42" order="S"/>
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                     <bond atomRefs2="a40 a60" order="S"/>
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                     <bond atomRefs2="a41 a78" 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.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>
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                           x3="6.39194"
                           xFract="0.75733886"
                           y3="2.09233"
                           yFract="0.2479064"
                           z3="10.07843"
                           zFract="0.45357471"/>
                     <atom elementType="Ni"
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                           x3="2.09865"
                           xFract="0.24865521"
                           y3="6.31826"
                           yFract="0.748609"
                           z3="6.3645"
                           zFract="0.28643114"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.09738"
                           xFract="0.24850474"
                           y3="2.11916"
                           yFract="0.25108531"
                           z3="6.34925"
                           zFract="0.28574482"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.02914"
                           xFract="0.00345261"
                           y3="4.22599"
                           yFract="0.50070972"
                           z3="6.40817"
                           zFract="0.28839649"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.24018"
                           xFract="0.502391"
                           y3="4.21958"
                           yFract="0.49995024"
                           z3="6.42558"
                           zFract="0.28918002"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00153"
                           xFract="-0.00018128"
                           y3="6.35154"
                           yFract="0.75255213"
                           z3="8.5802"
                           zFract="0.38614761"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.00816"
                           xFract="0.00096682"
                           y3="2.11508"
                           yFract="0.2506019"
                           z3="4.20692"
                           zFract="0.18933033"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.38446"
                           xFract="0.75645261"
                           y3="6.33002"
                           yFract="0.75000237"
                           z3="6.3609"
                           zFract="0.28626913"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.18689"
                           xFract="0.49607701"
                           y3="6.32466"
                           yFract="0.7493673"
                           z3="4.28042"
                           zFract="0.19263816"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.06315"
                           xFract="0.24444905"
                           y3="-0.01156"
                           yFract="-0.00136967"
                           z3="8.45551"
                           zFract="0.380536"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.36715"
                           xFract="0.75440166"
                           y3="8.38317"
                           yFract="0.99326659"
                           z3="8.5070"
                           zFract="0.38285329"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.17277"
                           xFract="0.49440403"
                           y3="6.32726"
                           yFract="0.74967536"
                           z3="8.43218"
                           zFract="0.37948605"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.13636"
                           xFract="0.49009005"
                           y3="2.11045"
                           yFract="0.25005332"
                           z3="8.47326"
                           zFract="0.38133483"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.0993"
                           xFract="0.24873223"
                           y3="8.42381"
                           yFract="0.99808175"
                           z3="4.22843"
                           zFract="0.19029838"/>
                     <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="2.1074"
                           xFract="0.24969194"
                           y3="4.2321"
                           yFract="0.50143365"
                           z3="4.25111"
                           zFract="0.19131908"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.07274"
                           xFract="0.00861848"
                           y3="2.07868"
                           yFract="0.2462891"
                           z3="8.66144"
                           zFract="0.38980378"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2018"
                           xFract="0.4978436"
                           y3="8.43492"
                           yFract="0.9993981"
                           z3="6.4221"
                           zFract="0.2890234"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.03874"
                           xFract="0.00459005"
                           y3="6.29825"
                           yFract="0.74623815"
                           z3="4.20903"
                           zFract="0.18942529"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.02352"
                           xFract="0.00278673"
                           y3="0.00076"
                           yFract="0.00009005"
                           z3="6.3904"
                           zFract="0.28759676"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.35239"
                           xFract="0.75265284"
                           y3="4.33435"
                           yFract="0.51354858"
                           z3="8.52035"
                           zFract="0.3834541"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.17538"
                           xFract="0.49471327"
                           y3="2.10392"
                           yFract="0.24927962"
                           z3="4.22942"
                           zFract="0.19034293"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.34601"
                           xFract="0.75189692"
                           y3="4.25233"
                           yFract="0.50383057"
                           z3="4.23832"
                           zFract="0.19074347"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.31738"
                           xFract="0.74850474"
                           y3="8.41566"
                           yFract="0.99711611"
                           z3="4.20828"
                           zFract="0.18939154"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.37092"
                           xFract="0.75484834"
                           y3="2.11753"
                           yFract="0.25089218"
                           z3="6.19442"
                           zFract="0.27877678"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.05267"
                           xFract="0.24320735"
                           y3="4.21196"
                           yFract="0.49904739"
                           z3="8.50168"
                           zFract="0.38261386"/>
                     <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="0.02707"
                           xFract="0.00320735"
                           y3="2.17827"
                           yFract="0.25808886"
                           z3="6.25669"
                           zFract="0.28157921"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.03886"
                           xFract="0.24157109"
                           y3="0.00914"
                           yFract="0.00108294"
                           z3="6.40673"
                           zFract="0.28833168"/>
                     <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="0.04266"
                           xFract="0.0050545"
                           y3="0.1769"
                           yFract="0.02095972"
                           z3="4.19193"
                           zFract="0.18865572"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.00947"
                           xFract="0.00112204"
                           y3="8.31998"
                           yFract="0.98577962"
                           z3="8.62405"
                           zFract="0.38812106"/>
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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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                           xFract="0.24629976"
                           y3="2.20716"
                           yFract="0.26151185"
                           z3="4.25899"
                           zFract="0.19167372"/>
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                           x3="2.09264"
                           xFract="0.24794313"
                           y3="2.10719"
                           yFract="0.24966706"
                           z3="8.55741"
                           zFract="0.38512196"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="4.27801"
                           xFract="0.50687322"
                           y3="2.18453"
                           yFract="0.25883057"
                           z3="6.45598"
                           zFract="0.29054815"/>
                     <atom elementType="O"
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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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                           x3="6.4238"
                           xFract="0.76111374"
                           y3="0.05092"
                           yFract="0.00603318"
                           z3="6.46606"
                           zFract="0.2910018"/>
                     <atom elementType="O"
                           id="a56"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a57"
                           x3="4.18313"
                           xFract="0.49563152"
                           y3="8.41507"
                           yFract="0.99704621"
                           z3="4.35879"
                           zFract="0.19616517"/>
                     <atom elementType="O"
                           id="a58"
                           x3="4.20792"
                           xFract="0.49856872"
                           y3="-0.01303"
                           yFract="-0.00154384"
                           z3="8.59258"
                           zFract="0.38670477"/>
                     <atom elementType="O"
                           id="a59"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.3494"
                           xFract="0.75229858"
                           y3="2.0709"
                           yFract="0.2453673"
                           z3="4.16762"
                           zFract="0.18756166"/>
                     <atom elementType="O"
                           id="a61"
                           x3="6.34039"
                           xFract="0.75123104"
                           y3="1.99661"
                           yFract="0.23656517"
                           z3="9.10885"
                           zFract="0.40993924"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="0.01852"
                           xFract="0.00219431"
                           y3="6.2649"
                           yFract="0.74228673"
                           z3="6.24061"
                           zFract="0.28085554"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a65"
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                           xFract="0.25299408"
                           y3="4.21181"
                           yFract="0.49902962"
                           z3="6.43145"
                           zFract="0.28944419"/>
                     <atom elementType="O"
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                           xFract="0.0000"
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                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="8.36728"
                           xFract="0.99138389"
                           y3="4.02763"
                           yFract="0.47720735"
                           z3="4.23337"
                           zFract="0.1905207"/>
                     <atom elementType="O"
                           id="a68"
                           x3="8.39861"
                           xFract="0.99509597"
                           y3="4.37129"
                           yFract="0.51792536"
                           z3="8.53804"
                           zFract="0.38425023"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a70"
                           x3="2.12626"
                           xFract="0.25192654"
                           y3="6.23922"
                           yFract="0.73924408"
                           z3="4.31754"
                           zFract="0.19430873"/>
                     <atom elementType="O"
                           id="a71"
                           x3="2.02039"
                           xFract="0.2393827"
                           y3="6.32621"
                           yFract="0.74955095"
                           z3="8.51849"
                           zFract="0.38337039"/>
                     <atom elementType="O"
                           id="a72"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a73"
                           x3="4.25525"
                           xFract="0.50417654"
                           y3="6.25719"
                           yFract="0.74137322"
                           z3="6.40326"
                           zFract="0.28817552"/>
                     <atom elementType="O"
                           id="a74"
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a75"
                           x3="6.35301"
                           xFract="0.7527263"
                           y3="4.18632"
                           yFract="0.49600948"
                           z3="6.44941"
                           zFract="0.29025248"/>
                     <atom elementType="O"
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           xFract="0.51084716"
                           y3="4.23275"
                           yFract="0.50151066"
                           z3="4.34759"
                           zFract="0.19566112"/>
                     <atom elementType="O"
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                           x3="4.28175"
                           xFract="0.50731635"
                           y3="4.21772"
                           yFract="0.49972986"
                           z3="8.60259"
                           zFract="0.38715527"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           y3="6.35876"
                           yFract="0.75340758"
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                           zFract="0.19241809"/>
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                           y3="6.38122"
                           yFract="0.75606872"
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                           zFract="0.38271287"/>
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                  <bondArray>
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                     <bond atomRefs2="a9 a75" order="S"/>
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                     <bond atomRefs2="a10 a48" order="S"/>
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                     <bond atomRefs2="a12 a13" order="S"/>
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                     <bond atomRefs2="a12 a81" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
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                     <bond atomRefs2="a15 a60" order="S"/>
                     <bond atomRefs2="a15 a54" order="S"/>
                     <bond atomRefs2="a15 a52" order="S"/>
                     <bond atomRefs2="a15 a74" order="S"/>
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                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a50" order="S"/>
                     <bond atomRefs2="a17 a49" order="S"/>
                     <bond atomRefs2="a17 a44" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a64" order="S"/>
                     <bond atomRefs2="a17 a52" order="S"/>
                     <bond atomRefs2="a18 a62" order="S"/>
                     <bond atomRefs2="a18 a66" order="S"/>
                     <bond atomRefs2="a18 a69" order="S"/>
                     <bond atomRefs2="a19 a71" order="S"/>
                     <bond atomRefs2="a19 a35" order="S"/>
                     <bond atomRefs2="a19 a73" order="S"/>
                     <bond atomRefs2="a19 a81" order="S"/>
                     <bond atomRefs2="a19 a78" order="S"/>
                     <bond atomRefs2="a20 a47" order="S"/>
                     <bond atomRefs2="a20 a46" order="S"/>
                     <bond atomRefs2="a20 a42" order="S"/>
                     <bond atomRefs2="a20 a44" order="S"/>
                     <bond atomRefs2="a21 a41" order="S"/>
                     <bond atomRefs2="a21 a51" order="S"/>
                     <bond atomRefs2="a21 a61" order="S"/>
                     <bond atomRefs2="a21 a78" order="S"/>
                     <bond atomRefs2="a21 a58" order="S"/>
                     <bond atomRefs2="a21 a53" order="S"/>
                     <bond atomRefs2="a22 a57" order="S"/>
                     <bond atomRefs2="a23 a59" order="S"/>
                     <bond atomRefs2="a23 a54" order="S"/>
                     <bond atomRefs2="a23 a56" order="S"/>
                     <bond atomRefs2="a24 a70" order="S"/>
                     <bond atomRefs2="a24 a64" order="S"/>
                     <bond atomRefs2="a24 a50" order="S"/>
                     <bond atomRefs2="a25 a56" order="S"/>
                     <bond atomRefs2="a25 a52" order="S"/>
                     <bond atomRefs2="a25 a54" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a57" order="S"/>
                     <bond atomRefs2="a27 a73" order="S"/>
                     <bond atomRefs2="a28 a49" order="S"/>
                     <bond atomRefs2="a28 a44" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a56" order="S"/>
                     <bond atomRefs2="a29 a76" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a56" order="S"/>
                     <bond atomRefs2="a29 a59" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a63" order="S"/>
                     <bond atomRefs2="a30 a70" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a66" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a35 a81" order="S"/>
                     <bond atomRefs2="a35 a68" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a40 a75" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a51" order="S"/>
                     <bond atomRefs2="a41 a78" 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 0.004 0.008 -0.002 0.004 0.001 -0.001 0.006 0.000 0.002 -0.001 0.003 0.001 -0.000 0.001 -0.000 0.000 0.002 0.000 0.002 -0.000 -0.005 0.008 0.002 -0.003 0.002 -0.004 -0.002 0.006 0.001 0.003 -0.001 0.003 -0.000 -0.001 0.003 -0.001 -0.003 -0.003 0.006 -0.002 0.007 0.013 0.004 0.012 -0.000 0.003 0.001 -0.002 0.011 0.003 0.003 0.002 0.008 0.001 0.003 0.003 0.001 -0.001 0.004 -0.000 0.007 0.011 0.006 0.012 0.006 0.011 0.005 0.002 0.008 0.004 0.009 0.002 0.012 0.001 0.004 -0.003 -0.004 0.008 0.006 0.001</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="81">-0.000 0.004 0.007 -0.005 0.006 0.001 -0.004 0.004 0.006 0.003 -0.002 0.004 0.003 0.001 0.002 0.000 0.000 0.002 0.000 0.004 -0.000 0.000 0.006 -0.002 -0.004 0.002 -0.004 0.005 0.006 0.001 0.004 0.005 0.007 0.004 -0.000 0.005 0.004 0.003 -0.002 0.006 0.001 0.092 0.153 0.169 0.144 -0.009 0.054 -0.005 -0.038 0.203 0.054 0.061 0.033 0.137 0.023 0.038 0.145 0.029 -0.041 0.062 -0.003 0.053 0.225 0.107 0.127 0.086 0.106 0.064 -0.004 0.156 0.062 0.125 0.042 0.196 0.009 0.028 0.003 -0.045 0.107 0.087 0.005</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="81">0.000 1.455 1.246 1.319 1.518 1.516 1.412 1.310 -1.218 0.489 0.843 0.001 0.001 0.000 0.001 -0.000 -0.000 0.000 -0.000 0.002 -0.000 0.511 -0.155 0.489 0.550 -0.089 0.342 0.135 -0.406 0.283 -0.356 0.015 0.003 0.009 0.001 0.008 0.013 0.011 -0.006 0.006 0.002 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="81">0.000 1.462 1.261 1.312 1.528 1.518 1.408 1.320 -1.212 0.493 0.840 0.008 0.005 0.001 0.004 -0.000 0.000 0.004 0.001 0.007 -0.001 0.507 -0.141 0.490 0.543 -0.085 0.334 0.139 -0.394 0.285 -0.348 0.019 0.013 0.013 -0.000 0.016 0.017 0.012 -0.011 0.019 0.002 0.099 0.166 0.173 0.156 -0.010 0.057 -0.004 -0.041 0.215 0.057 0.063 0.035 0.144 0.024 0.041 0.149 0.031 -0.042 0.066 -0.004 0.060 0.236 0.113 0.138 0.092 0.116 0.069 -0.002 0.164 0.067 0.134 0.044 0.209 0.009 0.032 -0.000 -0.048 0.115 0.094 0.006</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.226</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">2.925</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">11.263</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">14.414</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-426.61185416</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-426.60278561</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-426.60731988</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.7813</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.5601199E-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="6.39194"
                        xFract="0.75733886"
                        y3="2.09233"
                        yFract="0.2479064"
                        z3="10.07843"
                        zFract="0.45357471"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="2.09865"
                        xFract="0.24865521"
                        y3="6.31826"
                        yFract="0.748609"
                        z3="6.3645"
                        zFract="0.28643114"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="2.09738"
                        xFract="0.24850474"
                        y3="2.11916"
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                  <bond atomRefs2="a19 a81" order="S"/>
                  <bond atomRefs2="a19 a78" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a51" order="S"/>
                  <bond atomRefs2="a21 a61" order="S"/>
                  <bond atomRefs2="a21 a78" order="S"/>
                  <bond atomRefs2="a21 a58" order="S"/>
                  <bond atomRefs2="a21 a53" order="S"/>
                  <bond atomRefs2="a22 a57" order="S"/>
                  <bond atomRefs2="a23 a59" order="S"/>
                  <bond atomRefs2="a23 a54" order="S"/>
                  <bond atomRefs2="a23 a56" order="S"/>
                  <bond atomRefs2="a24 a70" order="S"/>
                  <bond atomRefs2="a24 a64" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a56" order="S"/>
                  <bond atomRefs2="a25 a52" order="S"/>
                  <bond atomRefs2="a25 a54" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
                  <bond atomRefs2="a27 a57" order="S"/>
                  <bond atomRefs2="a27 a73" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
                  <bond atomRefs2="a28 a56" order="S"/>
                  <bond atomRefs2="a29 a76" order="S"/>
                  <bond atomRefs2="a29 a52" order="S"/>
                  <bond atomRefs2="a29 a56" order="S"/>
                  <bond atomRefs2="a29 a59" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
                  <bond atomRefs2="a30 a62" order="S"/>
                  <bond atomRefs2="a30 a63" order="S"/>
                  <bond atomRefs2="a30 a70" order="S"/>
                  <bond atomRefs2="a31 a69" order="S"/>
                  <bond atomRefs2="a31 a64" order="S"/>
                  <bond atomRefs2="a31 a62" order="S"/>
                  <bond atomRefs2="a31 a72" order="S"/>
                  <bond atomRefs2="a32 a76" order="S"/>
                  <bond atomRefs2="a32 a72" order="S"/>
                  <bond atomRefs2="a32 a74" order="S"/>
                  <bond atomRefs2="a32 a77" order="S"/>
                  <bond atomRefs2="a32 a52" order="S"/>
                  <bond atomRefs2="a32 a64" order="S"/>
                  <bond atomRefs2="a33 a69" order="S"/>
                  <bond atomRefs2="a33 a64" order="S"/>
                  <bond atomRefs2="a33 a66" order="S"/>
                  <bond atomRefs2="a33 a49" order="S"/>
                  <bond atomRefs2="a33 a76" order="S"/>
                  <bond atomRefs2="a34 a45" order="S"/>
                  <bond atomRefs2="a34 a43" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a35 a81" order="S"/>
                  <bond atomRefs2="a35 a68" order="S"/>
                  <bond atomRefs2="a35 a75" order="S"/>
                  <bond atomRefs2="a35 a78" order="S"/>
                  <bond atomRefs2="a36 a52" order="S"/>
                  <bond atomRefs2="a36 a60" order="S"/>
                  <bond atomRefs2="a36 a53" order="S"/>
                  <bond atomRefs2="a36 a77" order="S"/>
                  <bond atomRefs2="a36 a50" order="S"/>
                  <bond atomRefs2="a37 a74" order="S"/>
                  <bond atomRefs2="a37 a80" order="S"/>
                  <bond atomRefs2="a37 a77" order="S"/>
                  <bond atomRefs2="a37 a67" order="S"/>
                  <bond atomRefs2="a37 a75" order="S"/>
                  <bond atomRefs2="a37 a60" order="S"/>
                  <bond atomRefs2="a38 a80" order="S"/>
                  <bond atomRefs2="a38 a57" order="S"/>
                  <bond atomRefs2="a39 a42" order="S"/>
                  <bond atomRefs2="a39 a46" order="S"/>
                  <bond atomRefs2="a39 a49" order="S"/>
                  <bond atomRefs2="a39 a66" order="S"/>
                  <bond atomRefs2="a40 a75" order="S"/>
                  <bond atomRefs2="a40 a55" order="S"/>
                  <bond atomRefs2="a40 a53" order="S"/>
                  <bond atomRefs2="a40 a60" order="S"/>
                  <bond atomRefs2="a41 a71" order="S"/>
                  <bond atomRefs2="a41 a65" order="S"/>
                  <bond atomRefs2="a41 a51" order="S"/>
                  <bond atomRefs2="a41 a78" 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>
</module>
