<?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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                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
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               </parameter>
               <parameter dictRef="cc:subversion">
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               </parameter>
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         <module dictRef="cc:initialization" id="initialization">
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                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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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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               <formula concise="HCu10Mg10Ni10O40Zn10">
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                  <scalar units="unit:dalton">2759.510000000007</scalar>
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            </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>
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                           xFract="0.0000"
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                           yFract="0.5000"
                           z3="2.10979"
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.75425355"
                           y3="8.43309"
                           yFract="0.99918128"
                           z3="8.42812"
                           zFract="0.37930333"/>
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                           xFract="0.75070498"
                           y3="4.20541"
                           yFract="0.49827133"
                           z3="4.16181"
                           zFract="0.18730018"/>
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                           xFract="0.24649052"
                           y3="4.2132"
                           yFract="0.49919431"
                           z3="8.43751"
                           zFract="0.37972592"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7526872"
                           y3="6.30472"
                           yFract="0.74700474"
                           z3="6.31461"
                           zFract="0.28418587"/>
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                           xFract="0.99796801"
                           y3="2.13915"
                           yFract="0.25345379"
                           z3="4.23454"
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                           xFract="0.24467299"
                           y3="0.00089"
                           yFract="0.00010545"
                           z3="8.40482"
                           zFract="0.37825473"/>
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                           x3="2.10215"
                           xFract="0.24906991"
                           y3="2.09919"
                           yFract="0.24871919"
                           z3="6.32965"
                           zFract="0.28486274"/>
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                           x3="4.24201"
                           xFract="0.50260782"
                           y3="8.43277"
                           yFract="0.99914336"
                           z3="6.34091"
                           zFract="0.28536949"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.22031"
                           xFract="0.50003673"
                           y3="2.09842"
                           yFract="0.24862796"
                           z3="8.41303"
                           zFract="0.37862421"/>
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                           x3="4.22812"
                           xFract="0.50096209"
                           y3="2.11624"
                           yFract="0.25073934"
                           z3="4.23765"
                           zFract="0.19071332"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50141588"
                           y3="6.33898"
                           yFract="0.75106398"
                           z3="8.42428"
                           zFract="0.37913051"/>
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                           xFract="0.24652607"
                           y3="4.20699"
                           yFract="0.49845853"
                           z3="4.22339"
                           zFract="0.19007156"/>
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                           x3="0.00312"
                           xFract="0.00036967"
                           y3="6.36635"
                           yFract="0.75430687"
                           z3="4.19188"
                           zFract="0.18865347"/>
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                           xFract="0.99967654"
                           y3="4.21835"
                           yFract="0.4998045"
                           z3="6.44979"
                           zFract="0.29026958"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24690877"
                           y3="0.00925"
                           yFract="0.00109597"
                           z3="4.22075"
                           zFract="0.18995275"/>
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                           x3="6.34673"
                           xFract="0.75198223"
                           y3="4.22542"
                           yFract="0.50064218"
                           z3="8.59042"
                           zFract="0.38660756"/>
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                           x3="0.01043"
                           xFract="0.00123578"
                           y3="8.4359"
                           yFract="0.99951422"
                           z3="6.42078"
                           zFract="0.288964"/>
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                           xFract="0.75275592"
                           y3="8.43991"
                           yFract="0.99998934"
                           z3="4.19178"
                           zFract="0.18864896"/>
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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="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.49974882"
                           z3="6.38508"
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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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                           y3="8.43168"
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                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
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                     <bond atomRefs2="a41 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.5">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="0.0227"
                           xFract="0.00268957"
                           y3="4.21946"
                           yFract="0.49993602"
                           z3="9.68407"
                           zFract="0.43582673"/>
                     <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="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.36748"
                           xFract="0.75444076"
                           y3="8.43123"
                           yFract="0.9989609"
                           z3="8.44289"
                           zFract="0.37996805"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.34304"
                           xFract="0.75154502"
                           y3="4.20383"
                           yFract="0.49808412"
                           z3="4.15456"
                           zFract="0.1869739"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.16521"
                           xFract="0.25654147"
                           y3="4.21187"
                           yFract="0.49903673"
                           z3="8.44188"
                           zFract="0.37992259"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.35254"
                           xFract="0.75267062"
                           y3="6.30722"
                           yFract="0.74730095"
                           z3="6.30599"
                           zFract="0.28379793"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="8.42956"
                           xFract="0.99876303"
                           y3="2.13207"
                           yFract="0.25261493"
                           z3="4.20204"
                           zFract="0.18911071"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.06751"
                           xFract="0.24496564"
                           y3="0.00155"
                           yFract="0.00018365"
                           z3="8.41356"
                           zFract="0.37864806"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.10525"
                           xFract="0.2494372"
                           y3="2.09883"
                           yFract="0.24867654"
                           z3="6.32131"
                           zFract="0.2844874"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.24319"
                           xFract="0.50274763"
                           y3="8.43143"
                           yFract="0.9989846"
                           z3="6.33401"
                           zFract="0.28505896"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.21812"
                           xFract="0.49977725"
                           y3="2.09703"
                           yFract="0.24846327"
                           z3="8.40849"
                           zFract="0.37841989"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.22963"
                           xFract="0.501141"
                           y3="2.1184"
                           yFract="0.25099526"
                           z3="4.23178"
                           zFract="0.19044914"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.23259"
                           xFract="0.50149171"
                           y3="6.33983"
                           yFract="0.75116469"
                           z3="8.41858"
                           zFract="0.37887399"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.0800"
                           xFract="0.2464455"
                           y3="4.20746"
                           yFract="0.49851422"
                           z3="4.22271"
                           zFract="0.19004095"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00373"
                           xFract="0.00044194"
                           y3="6.36307"
                           yFract="0.75391825"
                           z3="4.18882"
                           zFract="0.18851575"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="8.43986"
                           xFract="0.99998341"
                           y3="4.21921"
                           yFract="0.4999064"
                           z3="6.36768"
                           zFract="0.28657426"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.08356"
                           xFract="0.2468673"
                           y3="0.00887"
                           yFract="0.00105095"
                           z3="4.22053"
                           zFract="0.18994284"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.27617"
                           xFract="0.74362204"
                           y3="4.22696"
                           yFract="0.50082464"
                           z3="8.57357"
                           zFract="0.38584923"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.01137"
                           xFract="0.00134716"
                           y3="8.43549"
                           yFract="0.99946564"
                           z3="6.41746"
                           zFract="0.28881458"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.35532"
                           xFract="0.7530"
                           y3="8.4395"
                           yFract="0.99994076"
                           z3="4.1894"
                           zFract="0.18854185"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.25092"
                           xFract="0.50366351"
                           y3="4.21907"
                           yFract="0.49988981"
                           z3="6.37332"
                           zFract="0.28682808"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.01476"
                           xFract="0.00174882"
                           y3="2.03028"
                           yFract="0.2405545"
                           z3="8.49911"
                           zFract="0.3824982"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.21987"
                           xFract="0.4999846"
                           y3="6.33893"
                           yFract="0.75105806"
                           z3="4.23608"
                           zFract="0.19064266"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.0765"
                           xFract="0.24603081"
                           y3="6.3227"
                           yFract="0.74913507"
                           z3="6.34107"
                           zFract="0.28537669"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="8.43418"
                           xFract="0.99931043"
                           y3="6.40707"
                           yFract="0.75913152"
                           z3="8.46927"
                           zFract="0.38115527"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.37427"
                           xFract="0.75524526"
                           y3="2.10937"
                           yFract="0.24992536"
                           z3="6.36531"
                           zFract="0.2864676"/>
                     <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="0.02502"
                           xFract="0.00296445"
                           y3="2.11336"
                           yFract="0.2503981"
                           z3="6.30304"
                           zFract="0.28366517"/>
                     <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="2.13617"
                           xFract="0.25310071"
                           y3="0.0294"
                           yFract="0.00348341"
                           z3="6.27813"
                           zFract="0.2825441"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.37191"
                           xFract="0.99193246"
                           y3="0.10836"
                           yFract="0.01283886"
                           z3="4.14589"
                           zFract="0.18658371"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.41801"
                           xFract="0.99739455"
                           y3="0.00159"
                           yFract="0.00018839"
                           z3="8.65301"
                           zFract="0.38942439"/>
                     <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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                           xFract="0.25100829"
                           y3="2.17839"
                           yFract="0.25810308"
                           z3="4.2056"
                           zFract="0.18927093"/>
                     <atom elementType="O"
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                           x3="2.09182"
                           xFract="0.24784597"
                           y3="2.12235"
                           yFract="0.25146327"
                           z3="8.44952"
                           zFract="0.38026643"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a53"
                           x3="4.24013"
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                     <bond atomRefs2="a32 a57" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a68" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a39 a79" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a40 a81" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a41 a60" order="S"/>
                     <bond atomRefs2="a41 a61" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.7">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="0.02564"
                           xFract="0.00303791"
                           y3="4.22025"
                           yFract="0.50002962"
                           z3="9.73877"
                           zFract="0.43828848"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.36752"
                           xFract="0.7544455"
                           y3="8.43037"
                           yFract="0.998859"
                           z3="8.45132"
                           zFract="0.38034743"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.34668"
                           xFract="0.7519763"
                           y3="4.20286"
                           yFract="0.49796919"
                           z3="4.15194"
                           zFract="0.18685599"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.21329"
                           xFract="0.26223815"
                           y3="4.21119"
                           yFract="0.49895616"
                           z3="8.44399"
                           zFract="0.38001755"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.35254"
                           xFract="0.75267062"
                           y3="6.30864"
                           yFract="0.74746919"
                           z3="6.30142"
                           zFract="0.28359226"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="8.43335"
                           xFract="0.99921209"
                           y3="2.12763"
                           yFract="0.25208886"
                           z3="4.18424"
                           zFract="0.18830963"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.07009"
                           xFract="0.24527133"
                           y3="0.00182"
                           yFract="0.00021564"
                           z3="8.41841"
                           zFract="0.37886634"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.10683"
                           xFract="0.24962441"
                           y3="2.09849"
                           yFract="0.24863626"
                           z3="6.31705"
                           zFract="0.28429568"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.24405"
                           xFract="0.50284953"
                           y3="8.43071"
                           yFract="0.99889929"
                           z3="6.33021"
                           zFract="0.28488794"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.21717"
                           xFract="0.49966469"
                           y3="2.09527"
                           yFract="0.24825474"
                           z3="8.40592"
                           zFract="0.37830423"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.23083"
                           xFract="0.50128318"
                           y3="2.11959"
                           yFract="0.25113626"
                           z3="4.22847"
                           zFract="0.19030018"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.23314"
                           xFract="0.50155687"
                           y3="6.34125"
                           yFract="0.75133294"
                           z3="8.41551"
                           zFract="0.37873582"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.0797"
                           xFract="0.24640995"
                           y3="4.20795"
                           yFract="0.49857227"
                           z3="4.22204"
                           zFract="0.1900108"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00397"
                           xFract="0.00047038"
                           y3="6.36161"
                           yFract="0.75374526"
                           z3="4.18733"
                           zFract="0.18844869"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.00152"
                           xFract="0.00018009"
                           y3="4.21969"
                           yFract="0.49996327"
                           z3="6.3194"
                           zFract="0.28440144"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.08326"
                           xFract="0.24683175"
                           y3="0.00851"
                           yFract="0.00100829"
                           z3="4.22033"
                           zFract="0.18993384"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.23647"
                           xFract="0.73891825"
                           y3="4.22773"
                           yFract="0.50091588"
                           z3="8.56355"
                           zFract="0.38539829"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0118"
                           xFract="0.0013981"
                           y3="8.4354"
                           yFract="0.99945498"
                           z3="6.41493"
                           zFract="0.28870072"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.35654"
                           xFract="0.75314455"
                           y3="8.43926"
                           yFract="0.99991232"
                           z3="4.18808"
                           zFract="0.18848245"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.25183"
                           xFract="0.50377133"
                           y3="4.21975"
                           yFract="0.49997038"
                           z3="6.36564"
                           zFract="0.28648245"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.01633"
                           xFract="0.00193483"
                           y3="1.98073"
                           yFract="0.23468365"
                           z3="8.47347"
                           zFract="0.38134428"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.22124"
                           xFract="0.50014692"
                           y3="6.33777"
                           yFract="0.75092062"
                           z3="4.23227"
                           zFract="0.1904712"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.07792"
                           xFract="0.24619905"
                           y3="6.32315"
                           yFract="0.74918839"
                           z3="6.33478"
                           zFract="0.28509361"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="8.43439"
                           xFract="0.99933531"
                           y3="6.45549"
                           yFract="0.76486848"
                           z3="8.44424"
                           zFract="0.3800288"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.37462"
                           xFract="0.75528673"
                           y3="2.10947"
                           yFract="0.2499372"
                           z3="6.35656"
                           zFract="0.28607381"/>
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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="0.02312"
                           xFract="0.00273934"
                           y3="2.12042"
                           yFract="0.2512346"
                           z3="6.31896"
                           zFract="0.28438164"/>
                     <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="2.1368"
                           xFract="0.25317536"
                           y3="0.02958"
                           yFract="0.00350474"
                           z3="6.2771"
                           zFract="0.28249775"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
                           x3="8.37121"
                           xFract="0.99184953"
                           y3="0.11339"
                           yFract="0.01343483"
                           z3="4.14611"
                           zFract="0.18659361"/>
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                           id="a48"
                           x3="8.41606"
                           xFract="0.99716351"
                           y3="0.00094"
                           yFract="0.00011137"
                           z3="8.65778"
                           zFract="0.38963906"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25104028"
                           y3="2.17601"
                           yFract="0.25782109"
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                           xFract="0.24658531"
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                           yFract="0.25200474"
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                           y3="2.1100"
                           yFract="0.2500"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.8">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.00307346"
                           y3="4.22031"
                           yFract="0.50003673"
                           z3="9.74561"
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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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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.36555"
                           xFract="0.75421209"
                           y3="8.43085"
                           yFract="0.99891588"
                           z3="8.45133"
                           zFract="0.38034788"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.34554"
                           xFract="0.75184123"
                           y3="4.2028"
                           yFract="0.49796209"
                           z3="4.15496"
                           zFract="0.1869919"/>
                     <atom elementType="Ni"
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                           x3="2.20687"
                           xFract="0.26147749"
                           y3="4.21136"
                           yFract="0.4989763"
                           z3="8.44379"
                           zFract="0.38000855"/>
                     <atom elementType="Ni"
                           id="a7"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="6.35273"
                           xFract="0.75269313"
                           y3="6.3086"
                           yFract="0.74746445"
                           z3="6.30287"
                           zFract="0.28365752"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="8.43322"
                           xFract="0.99919668"
                           y3="2.12724"
                           yFract="0.25204265"
                           z3="4.18637"
                           zFract="0.18840549"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.07265"
                           xFract="0.24557464"
                           y3="0.00155"
                           yFract="0.00018365"
                           z3="8.4182"
                           zFract="0.37885689"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.10625"
                           xFract="0.24955569"
                           y3="2.09852"
                           yFract="0.24863981"
                           z3="6.31813"
                           zFract="0.28434428"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.24429"
                           xFract="0.50287796"
                           y3="8.43085"
                           yFract="0.99891588"
                           z3="6.33092"
                           zFract="0.28491989"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.21779"
                           xFract="0.49973815"
                           y3="2.09333"
                           yFract="0.24802488"
                           z3="8.4062"
                           zFract="0.37831683"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.23113"
                           xFract="0.50131872"
                           y3="2.11943"
                           yFract="0.2511173"
                           z3="4.22866"
                           zFract="0.19030873"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.23339"
                           xFract="0.50158649"
                           y3="6.34317"
                           yFract="0.75156043"
                           z3="8.41616"
                           zFract="0.37876508"/>
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                           x3="2.07994"
                           xFract="0.24643839"
                           y3="4.20798"
                           yFract="0.49857583"
                           z3="4.22171"
                           zFract="0.18999595"/>
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                           id="a23"
                           x3="0.00377"
                           xFract="0.00044668"
                           y3="6.36232"
                           yFract="0.75382938"
                           z3="4.18796"
                           zFract="0.18847705"/>
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                           id="a24"
                           x3="0.00205"
                           xFract="0.00024289"
                           y3="4.21965"
                           yFract="0.49995853"
                           z3="6.32035"
                           zFract="0.28444419"/>
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                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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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="a27"
                           x3="2.08315"
                           xFract="0.24681872"
                           y3="0.0084"
                           yFract="0.00099526"
                           z3="4.2203"
                           zFract="0.18993249"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.24192"
                           xFract="0.73956398"
                           y3="4.22745"
                           yFract="0.5008827"
                           z3="8.56401"
                           zFract="0.38541899"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0117"
                           xFract="0.00138626"
                           y3="8.43566"
                           yFract="0.99948578"
                           z3="6.41336"
                           zFract="0.28863006"/>
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                           id="a30"
                           x3="6.35647"
                           xFract="0.75313626"
                           y3="8.43934"
                           yFract="0.9999218"
                           z3="4.18801"
                           zFract="0.1884793"/>
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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="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.25233"
                           xFract="0.50383057"
                           y3="4.21968"
                           yFract="0.49996209"
                           z3="6.36417"
                           zFract="0.28641629"/>
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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"/>
                     <atom elementType="Zn"
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                           xFract="0.00187796"
                           y3="1.98831"
                           yFract="0.23558175"
                           z3="8.47331"
                           zFract="0.38133708"/>
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                           x3="4.22154"
                           xFract="0.50018246"
                           y3="6.33774"
                           yFract="0.75091706"
                           z3="4.2324"
                           zFract="0.19047705"/>
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                           xFract="0.24619668"
                           y3="6.32326"
                           yFract="0.74920142"
                           z3="6.33636"
                           zFract="0.28516472"/>
                     <atom elementType="Zn"
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.99936967"
                           y3="6.44831"
                           yFract="0.76401777"
                           z3="8.44464"
                           zFract="0.3800468"/>
                     <atom elementType="Zn"
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                           x3="6.37503"
                           xFract="0.75533531"
                           y3="2.10954"
                           yFract="0.2499455"
                           z3="6.35736"
                           zFract="0.28610981"/>
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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="0.0234"
                           xFract="0.00277251"
                           y3="2.12124"
                           yFract="0.25133175"
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                     <bond atomRefs2="a19 a50" order="S"/>
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                     <bond atomRefs2="a21 a73" order="S"/>
                     <bond atomRefs2="a21 a58" order="S"/>
                     <bond atomRefs2="a21 a81" order="S"/>
                     <bond atomRefs2="a21 a33" order="S"/>
                     <bond atomRefs2="a21 a71" order="S"/>
                     <bond atomRefs2="a21 a78" order="S"/>
                     <bond atomRefs2="a22 a70" order="S"/>
                     <bond atomRefs2="a22 a64" order="S"/>
                     <bond atomRefs2="a22 a50" order="S"/>
                     <bond atomRefs2="a22 a65" order="S"/>
                     <bond atomRefs2="a23 a70" order="S"/>
                     <bond atomRefs2="a23 a62" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a65" order="S"/>
                     <bond atomRefs2="a25 a74" order="S"/>
                     <bond atomRefs2="a25 a79" order="S"/>
                     <bond atomRefs2="a25 a80" order="S"/>
                     <bond atomRefs2="a25 a72" order="S"/>
                     <bond atomRefs2="a26 a54" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a28 a81" order="S"/>
                     <bond atomRefs2="a28 a61" order="S"/>
                     <bond atomRefs2="a28 a78" order="S"/>
                     <bond atomRefs2="a30 a55" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a32 a54" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a56" order="S"/>
                     <bond atomRefs2="a32 a57" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a68" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a39 a79" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a40 a81" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a41 a61" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a60" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.10">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="0.02705"
                           xFract="0.00320498"
                           y3="4.22056"
                           yFract="0.50006635"
                           z3="9.76008"
                           zFract="0.43924752"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.35906"
                           xFract="0.75344313"
                           y3="8.43239"
                           yFract="0.99909834"
                           z3="8.45221"
                           zFract="0.38038749"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.34242"
                           xFract="0.75147156"
                           y3="4.20249"
                           yFract="0.49792536"
                           z3="4.16491"
                           zFract="0.18743969"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.18889"
                           xFract="0.25934716"
                           y3="4.21185"
                           yFract="0.49903436"
                           z3="8.44298"
                           zFract="0.3799721"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.35323"
                           xFract="0.75275237"
                           y3="6.30863"
                           yFract="0.74746801"
                           z3="6.30781"
                           zFract="0.28387984"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="8.4331"
                           xFract="0.99918246"
                           y3="2.12554"
                           yFract="0.25184123"
                           z3="4.19223"
                           zFract="0.18866922"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.0816"
                           xFract="0.24663507"
                           y3="0.00067"
                           yFract="0.00007938"
                           z3="8.41792"
                           zFract="0.37884428"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1046"
                           xFract="0.24936019"
                           y3="2.0986"
                           yFract="0.24864929"
                           z3="6.32173"
                           zFract="0.2845063"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.24526"
                           xFract="0.50299289"
                           y3="8.43129"
                           yFract="0.99896801"
                           z3="6.33275"
                           zFract="0.28500225"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.21998"
                           xFract="0.49999763"
                           y3="2.0868"
                           yFract="0.24725118"
                           z3="8.40704"
                           zFract="0.37835464"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2323"
                           xFract="0.50145735"
                           y3="2.11883"
                           yFract="0.25104621"
                           z3="4.22908"
                           zFract="0.19032763"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.23438"
                           xFract="0.50170379"
                           y3="6.34962"
                           yFract="0.75232464"
                           z3="8.4183"
                           zFract="0.37886139"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.08076"
                           xFract="0.24653555"
                           y3="4.20816"
                           yFract="0.49859716"
                           z3="4.22047"
                           zFract="0.18994014"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00301"
                           xFract="0.00035664"
                           y3="6.36475"
                           yFract="0.7541173"
                           z3="4.19003"
                           zFract="0.18857021"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.00413"
                           xFract="0.00048934"
                           y3="4.21963"
                           yFract="0.49995616"
                           z3="6.31896"
                           zFract="0.28438164"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.08282"
                           xFract="0.24677962"
                           y3="0.00795"
                           yFract="0.00094194"
                           z3="4.22016"
                           zFract="0.18992619"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.2575"
                           xFract="0.74140995"
                           y3="4.22651"
                           yFract="0.50077133"
                           z3="8.56464"
                           zFract="0.38544734"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0114"
                           xFract="0.00135071"
                           y3="8.43652"
                           yFract="0.99958768"
                           z3="6.40771"
                           zFract="0.28837579"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.35626"
                           xFract="0.75311137"
                           y3="8.43953"
                           yFract="0.99994431"
                           z3="4.1876"
                           zFract="0.18846085"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2541"
                           xFract="0.50404028"
                           y3="4.21948"
                           yFract="0.49993839"
                           z3="6.35874"
                           zFract="0.28617192"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.01429"
                           xFract="0.00169313"
                           y3="2.01047"
                           yFract="0.23820735"
                           z3="8.47011"
                           zFract="0.38119307"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.22275"
                           xFract="0.50032583"
                           y3="6.33766"
                           yFract="0.75090758"
                           z3="4.23258"
                           zFract="0.19048515"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.07821"
                           xFract="0.24623341"
                           y3="6.32372"
                           yFract="0.74925592"
                           z3="6.34148"
                           zFract="0.28539514"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="8.43557"
                           xFract="0.99947512"
                           y3="6.42729"
                           yFract="0.76152725"
                           z3="8.44369"
                           zFract="0.38000405"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.37634"
                           xFract="0.75549052"
                           y3="2.10972"
                           yFract="0.24996682"
                           z3="6.35954"
                           zFract="0.28620792"/>
                     <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="0.02422"
                           xFract="0.00286967"
                           y3="2.12494"
                           yFract="0.25177014"
                           z3="6.3112"
                           zFract="0.2840324"/>
                     <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="2.13744"
                           xFract="0.25325118"
                           y3="0.03005"
                           yFract="0.00356043"
                           z3="6.27898"
                           zFract="0.28258236"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.37153"
                           xFract="0.99188744"
                           y3="0.11442"
                           yFract="0.01355687"
                           z3="4.14341"
                           zFract="0.1864721"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.41622"
                           xFract="0.99718246"
                           y3="-0.0011"
                           yFract="-0.00013033"
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                           zFract="0.39008641"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2510154"
                           y3="2.17607"
                           yFract="0.2578282"
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                           xFract="0.24801896"
                           y3="2.12563"
                           yFract="0.2518519"
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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="0.50225592"
                           y3="2.08925"
                           yFract="0.24754147"
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                           zFract="0.28538299"/>
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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="0.75091232"
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                           yFract="0.99567062"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.00467891"
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                           yFract="0.99983294"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.75089218"
                           y3="2.25824"
                           yFract="0.26756398"
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                           zFract="0.1870477"/>
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                           xFract="0.75339573"
                           y3="2.07562"
                           yFract="0.24592654"
                           z3="8.49569"
                           zFract="0.38234428"/>
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                     <atom elementType="O"
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                           xFract="0.99687559"
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                           z3="6.30675"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a65"
                           x3="2.06741"
                           xFract="0.24495379"
                           y3="4.17325"
                           yFract="0.4944609"
                           z3="6.30407"
                           zFract="0.28371152"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.11">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.00338507"
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                           z3="9.76471"
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                           xFract="0.0000"
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                           yFract="0.5000"
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.3514"
                           xFract="0.75253555"
                           y3="8.4342"
                           yFract="0.9993128"
                           z3="8.45462"
                           zFract="0.38049595"/>
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                           xFract="0.75115047"
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                           yFract="0.49785782"
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                           zFract="0.18796985"/>
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                           y3="4.21234"
                           yFract="0.49909242"
                           z3="8.4418"
                           zFract="0.37991899"/>
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                           xFract="0.7500"
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                           yFract="0.2500"
                           z3="2.10979"
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                           xFract="0.75279265"
                           y3="6.30894"
                           yFract="0.74750474"
                           z3="6.31393"
                           zFract="0.28415527"/>
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                           y3="2.12288"
                           yFract="0.25152607"
                           z3="4.19738"
                           zFract="0.18890099"/>
                     <atom elementType="Ni"
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                           x3="2.09296"
                           xFract="0.24798104"
                           y3="-0.00034"
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                           z3="8.41825"
                           zFract="0.37885914"/>
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                           xFract="0.24917417"
                           y3="2.0987"
                           yFract="0.24866114"
                           z3="6.32607"
                           zFract="0.28470162"/>
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                           xFract="0.50315995"
                           y3="8.43176"
                           yFract="0.9990237"
                           z3="6.33416"
                           zFract="0.28506571"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="2.07881"
                           yFract="0.2463045"
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                           zFract="0.37839154"/>
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                           xFract="0.50165521"
                           y3="2.11801"
                           yFract="0.25094905"
                           z3="4.22922"
                           zFract="0.19033393"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.7500"
                           y3="4.2200"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                           xFract="0.2500"
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                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="6.35747"
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                           z3="8.42079"
                           zFract="0.37897345"/>
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                           y3="4.20848"
                           yFract="0.49863507"
                           z3="4.21878"
                           zFract="0.18986409"/>
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                           y3="6.36782"
                           yFract="0.75448104"
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                           zFract="0.18868092"/>
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                           y3="4.21979"
                           yFract="0.49997512"
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                           yFract="0.7500"
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                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24673815"
                           y3="0.00723"
                           yFract="0.00085664"
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                           zFract="0.18991719"/>
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                           xFract="0.74315995"
                           y3="4.22537"
                           yFract="0.50063626"
                           z3="8.56404"
                           zFract="0.38542034"/>
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                           id="a29"
                           x3="0.01108"
                           xFract="0.0013128"
                           y3="8.43752"
                           yFract="0.99970616"
                           z3="6.40032"
                           zFract="0.2880432"/>
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                           xFract="0.75308649"
                           y3="8.43968"
                           yFract="0.99996209"
                           z3="4.18684"
                           zFract="0.18842664"/>
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
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                           xFract="0.50431635"
                           y3="4.21931"
                           yFract="0.49991825"
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                           zFract="0.28584113"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
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                     <bond atomRefs2="a36 a43" order="S"/>
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                     <bond atomRefs2="a41 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.13">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="0.03229"
                           xFract="0.00382583"
                           y3="4.22182"
                           yFract="0.50021564"
                           z3="9.81183"
                           zFract="0.44157651"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.34478"
                           xFract="0.75175118"
                           y3="8.43593"
                           yFract="0.99951777"
                           z3="8.46044"
                           zFract="0.38075788"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.33974"
                           xFract="0.75115403"
                           y3="4.20068"
                           yFract="0.4977109"
                           z3="4.18906"
                           zFract="0.18852655"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.15979"
                           xFract="0.25589929"
                           y3="4.21278"
                           yFract="0.49914455"
                           z3="8.43974"
                           zFract="0.37982628"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.35262"
                           xFract="0.75268009"
                           y3="6.3100"
                           yFract="0.74763033"
                           z3="6.32264"
                           zFract="0.28454725"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="8.43433"
                           xFract="0.9993282"
                           y3="2.11913"
                           yFract="0.25108175"
                           z3="4.20006"
                           zFract="0.1890216"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.10614"
                           xFract="0.24954265"
                           y3="-0.00134"
                           yFract="-0.00015877"
                           z3="8.42032"
                           zFract="0.3789523"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.10304"
                           xFract="0.24917536"
                           y3="2.09906"
                           yFract="0.24870379"
                           z3="6.33173"
                           zFract="0.28495635"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2490"
                           xFract="0.50343602"
                           y3="8.43223"
                           yFract="0.99907938"
                           z3="6.33322"
                           zFract="0.2850234"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.22689"
                           xFract="0.50081635"
                           y3="2.07139"
                           yFract="0.24542536"
                           z3="8.40872"
                           zFract="0.37843024"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.23623"
                           xFract="0.50192299"
                           y3="2.1164"
                           yFract="0.25075829"
                           z3="4.22883"
                           zFract="0.19031638"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2380"
                           xFract="0.5021327"
                           y3="6.36467"
                           yFract="0.75410782"
                           z3="8.42406"
                           zFract="0.37912061"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.08312"
                           xFract="0.24681517"
                           y3="4.2090"
                           yFract="0.49869668"
                           z3="4.21663"
                           zFract="0.18976733"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0004"
                           xFract="0.00004739"
                           y3="6.3721"
                           yFract="0.75498815"
                           z3="4.19517"
                           zFract="0.18880153"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.01199"
                           xFract="0.00142062"
                           y3="4.22084"
                           yFract="0.50009953"
                           z3="6.28832"
                           zFract="0.2830027"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.08246"
                           xFract="0.24673697"
                           y3="0.00597"
                           yFract="0.00070735"
                           z3="4.21978"
                           zFract="0.18990909"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.28529"
                           xFract="0.74470261"
                           y3="4.2239"
                           yFract="0.50046209"
                           z3="8.56157"
                           zFract="0.38530918"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.01088"
                           xFract="0.0012891"
                           y3="8.43842"
                           yFract="0.9998128"
                           z3="6.3911"
                           zFract="0.28762826"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.35557"
                           xFract="0.75302962"
                           y3="8.43944"
                           yFract="0.99993365"
                           z3="4.18537"
                           zFract="0.18836049"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.25913"
                           xFract="0.50463626"
                           y3="4.21915"
                           yFract="0.49989929"
                           z3="6.34338"
                           zFract="0.28548065"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.01047"
                           xFract="0.00124052"
                           y3="2.05379"
                           yFract="0.24334005"
                           z3="8.44559"
                           zFract="0.38008956"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.22745"
                           xFract="0.5008827"
                           y3="6.33809"
                           yFract="0.75095853"
                           z3="4.23184"
                           zFract="0.19045185"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.08232"
                           xFract="0.24672038"
                           y3="6.32581"
                           yFract="0.74950355"
                           z3="6.35446"
                           zFract="0.2859793"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="8.43679"
                           xFract="0.99961967"
                           y3="6.38551"
                           yFract="0.75657701"
                           z3="8.42795"
                           zFract="0.37929568"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.37856"
                           xFract="0.75575355"
                           y3="2.10968"
                           yFract="0.24996209"
                           z3="6.36308"
                           zFract="0.28636724"/>
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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="0.02581"
                           xFract="0.00305806"
                           y3="2.14148"
                           yFract="0.25372986"
                           z3="6.29969"
                           zFract="0.2835144"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.25341351"
                           y3="0.03145"
                           yFract="0.0037263"
                           z3="6.2842"
                           zFract="0.28281728"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.9919064"
                           y3="0.1196"
                           yFract="0.01417062"
                           z3="4.13697"
                           zFract="0.18618227"/>
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                           xFract="0.99710427"
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                           yFract="-0.00055806"
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                           zFract="0.39124842"/>
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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="0.25101659"
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                           yFract="0.25773697"
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                           yFract="0.25163033"
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                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           yFract="0.24804621"
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                           zFract="0.28513726"/>
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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="0.75117891"
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                           yFract="0.99525118"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a39 a79" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a81" order="S"/>
                     <bond atomRefs2="a41 a61" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a60" order="S"/>
                     <bond atomRefs2="a41 a75" 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.15">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="0.03626"
                           xFract="0.00429621"
                           y3="4.22255"
                           yFract="0.50030213"
                           z3="9.8583"
                           zFract="0.44366787"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.35243"
                           xFract="0.75265758"
                           y3="8.43473"
                           yFract="0.99937559"
                           z3="8.46916"
                           zFract="0.38115032"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.34712"
                           xFract="0.75202844"
                           y3="4.19867"
                           yFract="0.49747275"
                           z3="4.18792"
                           zFract="0.18847525"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.17453"
                           xFract="0.25764573"
                           y3="4.21229"
                           yFract="0.49908649"
                           z3="8.43748"
                           zFract="0.37972457"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.34849"
                           xFract="0.75219076"
                           y3="6.31154"
                           yFract="0.7478128"
                           z3="6.32755"
                           zFract="0.28476823"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="8.43554"
                           xFract="0.99947156"
                           y3="2.11772"
                           yFract="0.25091469"
                           z3="4.19036"
                           zFract="0.18858506"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.10469"
                           xFract="0.24937085"
                           y3="-0.00086"
                           yFract="-0.0001019"
                           z3="8.42556"
                           zFract="0.37918812"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.10893"
                           xFract="0.24987322"
                           y3="2.09996"
                           yFract="0.24881043"
                           z3="6.33307"
                           zFract="0.28501665"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.25081"
                           xFract="0.50365047"
                           y3="8.43211"
                           yFract="0.99906517"
                           z3="6.32652"
                           zFract="0.28472187"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.22911"
                           xFract="0.50107938"
                           y3="2.07794"
                           yFract="0.24620142"
                           z3="8.40819"
                           zFract="0.37840639"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.23674"
                           xFract="0.50198341"
                           y3="2.11503"
                           yFract="0.25059597"
                           z3="4.22728"
                           zFract="0.19024662"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.23911"
                           xFract="0.50226422"
                           y3="6.35782"
                           yFract="0.75329621"
                           z3="8.42521"
                           zFract="0.37917237"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.08396"
                           xFract="0.24691469"
                           y3="4.20913"
                           yFract="0.49871209"
                           z3="4.21673"
                           zFract="0.18977183"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00089"
                           xFract="-0.00010545"
                           y3="6.3743"
                           yFract="0.75524882"
                           z3="4.1944"
                           zFract="0.18876688"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.01549"
                           xFract="0.00183531"
                           y3="4.22364"
                           yFract="0.50043128"
                           z3="6.25753"
                           zFract="0.28161701"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.08362"
                           xFract="0.24687441"
                           y3="0.00478"
                           yFract="0.00056635"
                           z3="4.22033"
                           zFract="0.18993384"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.27581"
                           xFract="0.74357938"
                           y3="4.22331"
                           yFract="0.50039218"
                           z3="8.55724"
                           zFract="0.38511431"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.01166"
                           xFract="0.00138152"
                           y3="8.43741"
                           yFract="0.99969313"
                           z3="6.38992"
                           zFract="0.28757516"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.35505"
                           xFract="0.75296801"
                           y3="8.43806"
                           yFract="0.99977014"
                           z3="4.18394"
                           zFract="0.18829613"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.25919"
                           xFract="0.50464336"
                           y3="4.21909"
                           yFract="0.49989218"
                           z3="6.3460"
                           zFract="0.28559856"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.01121"
                           xFract="0.0013282"
                           y3="2.04636"
                           yFract="0.24245972"
                           z3="8.42608"
                           zFract="0.37921152"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.22988"
                           xFract="0.50117062"
                           y3="6.33951"
                           yFract="0.75112678"
                           z3="4.23098"
                           zFract="0.19041314"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.08909"
                           xFract="0.24752251"
                           y3="6.32754"
                           yFract="0.74970853"
                           z3="6.35541"
                           zFract="0.28602205"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a40"
                           x3="8.43464"
                           xFract="0.99936493"
                           y3="6.39122"
                           yFract="0.75725355"
                           z3="8.41364"
                           zFract="0.37865167"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.37501"
                           xFract="0.75533294"
                           y3="2.10862"
                           yFract="0.24983649"
                           z3="6.36216"
                           zFract="0.28632583"/>
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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="0.02562"
                           xFract="0.00303555"
                           y3="2.15183"
                           yFract="0.25495616"
                           z3="6.30108"
                           zFract="0.28357696"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.25328199"
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                           yFract="0.00383886"
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                           zFract="0.2829586"/>
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                           xFract="0.0000"
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                           yFract="0.0000"
                           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"/>
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                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.16">
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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="0.00500355"
                           y3="4.22365"
                           yFract="0.50043246"
                           z3="9.92799"
                           zFract="0.44680423"/>
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
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                           zFract="0.09495005"/>
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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="6.36391"
                           xFract="0.75401777"
                           y3="8.43294"
                           yFract="0.99916351"
                           z3="8.48225"
                           zFract="0.38173942"/>
                     <atom elementType="Ni"
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                           x3="6.35818"
                           xFract="0.75333886"
                           y3="4.19565"
                           yFract="0.49711493"
                           z3="4.18622"
                           zFract="0.18839874"/>
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                           xFract="0.2602654"
                           y3="4.21157"
                           yFract="0.49900118"
                           z3="8.43409"
                           zFract="0.37957201"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3423"
                           xFract="0.75145735"
                           y3="6.31385"
                           yFract="0.74808649"
                           z3="6.33492"
                           zFract="0.28509991"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="8.43736"
                           xFract="0.9996872"
                           y3="2.11559"
                           yFract="0.25066232"
                           z3="4.1758"
                           zFract="0.18792979"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.10251"
                           xFract="0.24911256"
                           y3="-0.00015"
                           yFract="-0.00001777"
                           z3="8.43343"
                           zFract="0.3795423"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.11776"
                           xFract="0.25091943"
                           y3="2.10132"
                           yFract="0.24897156"
                           z3="6.33507"
                           zFract="0.28510666"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.25354"
                           xFract="0.50397393"
                           y3="8.43193"
                           yFract="0.99904384"
                           z3="6.31647"
                           zFract="0.28426958"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.23244"
                           xFract="0.50147393"
                           y3="2.08776"
                           yFract="0.24736493"
                           z3="8.40741"
                           zFract="0.37837129"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.23752"
                           xFract="0.50207583"
                           y3="2.11298"
                           yFract="0.25035308"
                           z3="4.22496"
                           zFract="0.19014221"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.24077"
                           xFract="0.5024609"
                           y3="6.34754"
                           yFract="0.7520782"
                           z3="8.42694"
                           zFract="0.37925023"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.08522"
                           xFract="0.24706398"
                           y3="4.20934"
                           yFract="0.49873697"
                           z3="4.21689"
                           zFract="0.18977903"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00284"
                           xFract="-0.00033649"
                           y3="6.3776"
                           yFract="0.75563981"
                           z3="4.19325"
                           zFract="0.18871512"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.02073"
                           xFract="0.00245616"
                           y3="4.22783"
                           yFract="0.50092773"
                           z3="6.21134"
                           zFract="0.27953825"/>
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                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="2.08536"
                           xFract="0.24708057"
                           y3="0.0030"
                           yFract="0.00035545"
                           z3="4.22116"
                           zFract="0.1899712"/>
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                           id="a28"
                           x3="6.26159"
                           xFract="0.74189455"
                           y3="4.22243"
                           yFract="0.50028791"
                           z3="8.55073"
                           zFract="0.38482133"/>
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                           id="a29"
                           x3="0.01282"
                           xFract="0.00151896"
                           y3="8.43591"
                           yFract="0.9995154"
                           z3="6.38816"
                           zFract="0.28749595"/>
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                           id="a30"
                           x3="6.35427"
                           xFract="0.75287559"
                           y3="8.4360"
                           yFract="0.99952607"
                           z3="4.18178"
                           zFract="0.18819892"/>
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                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a33"
                           x3="4.25929"
                           xFract="0.50465521"
                           y3="4.21899"
                           yFract="0.49988033"
                           z3="6.34994"
                           zFract="0.28577588"/>
                     <atom elementType="Zn"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a36"
                           x3="0.01232"
                           xFract="0.00145972"
                           y3="2.03522"
                           yFract="0.24113981"
                           z3="8.39682"
                           zFract="0.37789469"/>
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                           x3="4.23352"
                           xFract="0.5016019"
                           y3="6.34163"
                           yFract="0.75137796"
                           z3="4.22969"
                           zFract="0.19035509"/>
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                           xFract="0.24872512"
                           y3="6.33014"
                           yFract="0.75001659"
                           z3="6.35683"
                           zFract="0.28608596"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.99898104"
                           y3="6.39978"
                           yFract="0.75826777"
                           z3="8.39216"
                           zFract="0.37768497"/>
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                           xFract="0.75470379"
                           y3="2.10703"
                           yFract="0.2496481"
                           z3="6.36077"
                           zFract="0.28626328"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00300118"
                           y3="2.16735"
                           yFract="0.25679502"
                           z3="6.30316"
                           zFract="0.28367057"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.25308531"
                           y3="0.03382"
                           yFract="0.00400711"
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                           zFract="0.28317102"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.99171209"
                           y3="0.12909"
                           yFract="0.01529502"
                           z3="4.13345"
                           zFract="0.18602385"/>
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                           xFract="0.99670972"
                           y3="-0.00328"
                           yFract="-0.00038863"
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                           zFract="0.392045"/>
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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="a26 a56" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a28 a81" order="S"/>
                     <bond atomRefs2="a28 a61" order="S"/>
                     <bond atomRefs2="a28 a78" order="S"/>
                     <bond atomRefs2="a30 a55" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a54" order="S"/>
                     <bond atomRefs2="a32 a56" order="S"/>
                     <bond atomRefs2="a32 a57" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a68" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a39 a79" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a81" order="S"/>
                     <bond atomRefs2="a41 a61" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a60" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.18">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="0.04273"
                           xFract="0.0050628"
                           y3="4.22342"
                           yFract="0.50040521"
                           z3="9.94779"
                           zFract="0.44769532"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.36375"
                           xFract="0.75399882"
                           y3="8.43307"
                           yFract="0.99917891"
                           z3="8.48162"
                           zFract="0.38171107"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.35085"
                           xFract="0.75247038"
                           y3="4.19576"
                           yFract="0.49712796"
                           z3="4.19126"
                           zFract="0.18862556"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.19328"
                           xFract="0.2598673"
                           y3="4.21136"
                           yFract="0.4989763"
                           z3="8.43669"
                           zFract="0.37968902"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.34356"
                           xFract="0.75160664"
                           y3="6.31264"
                           yFract="0.74794313"
                           z3="6.33314"
                           zFract="0.2850198"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="8.43756"
                           xFract="0.9997109"
                           y3="2.11372"
                           yFract="0.25044076"
                           z3="4.17634"
                           zFract="0.1879541"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.09984"
                           xFract="0.24879621"
                           y3="-0.00005"
                           yFract="-0.00000592"
                           z3="8.43323"
                           zFract="0.3795333"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.11711"
                           xFract="0.25084242"
                           y3="2.10106"
                           yFract="0.24894076"
                           z3="6.33292"
                           zFract="0.2850099"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.25288"
                           xFract="0.50389573"
                           y3="8.43218"
                           yFract="0.99907346"
                           z3="6.32087"
                           zFract="0.2844676"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.23143"
                           xFract="0.50135427"
                           y3="2.08647"
                           yFract="0.24721209"
                           z3="8.4062"
                           zFract="0.37831683"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.23678"
                           xFract="0.50198815"
                           y3="2.11497"
                           yFract="0.25058886"
                           z3="4.22462"
                           zFract="0.19012691"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2399"
                           xFract="0.50235782"
                           y3="6.3488"
                           yFract="0.75222749"
                           z3="8.42575"
                           zFract="0.37919667"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.08586"
                           xFract="0.24713981"
                           y3="4.20895"
                           yFract="0.49869076"
                           z3="4.21875"
                           zFract="0.18986274"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00249"
                           xFract="-0.00029502"
                           y3="6.37687"
                           yFract="0.75555332"
                           z3="4.19278"
                           zFract="0.18869397"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.01918"
                           xFract="0.00227251"
                           y3="4.22766"
                           yFract="0.50090758"
                           z3="6.21917"
                           zFract="0.27989064"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.08449"
                           xFract="0.24697749"
                           y3="0.00375"
                           yFract="0.00044431"
                           z3="4.22205"
                           zFract="0.19001125"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.26331"
                           xFract="0.74209834"
                           y3="4.22236"
                           yFract="0.50027962"
                           z3="8.55333"
                           zFract="0.38493834"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.01332"
                           xFract="0.0015782"
                           y3="8.43573"
                           yFract="0.99949408"
                           z3="6.39051"
                           zFract="0.28760171"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.35543"
                           xFract="0.75301303"
                           y3="8.43611"
                           yFract="0.9995391"
                           z3="4.18265"
                           zFract="0.18823807"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.26016"
                           xFract="0.50475829"
                           y3="4.21864"
                           yFract="0.49983886"
                           z3="6.34905"
                           zFract="0.28573582"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.01308"
                           xFract="0.00154976"
                           y3="2.0343"
                           yFract="0.24103081"
                           z3="8.40306"
                           zFract="0.37817552"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.23326"
                           xFract="0.50157109"
                           y3="6.33961"
                           yFract="0.75113863"
                           z3="4.22925"
                           zFract="0.19033528"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.09859"
                           xFract="0.2486481"
                           y3="6.33048"
                           yFract="0.75005687"
                           z3="6.3556"
                           zFract="0.2860306"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="8.43207"
                           xFract="0.99906043"
                           y3="6.40071"
                           yFract="0.75837796"
                           z3="8.39802"
                           zFract="0.37794869"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.36995"
                           xFract="0.75473341"
                           y3="2.10734"
                           yFract="0.24968483"
                           z3="6.35978"
                           zFract="0.28621872"/>
                     <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="0.02572"
                           xFract="0.00304739"
                           y3="2.16486"
                           yFract="0.2565"
                           z3="6.30257"
                           zFract="0.28364401"/>
                     <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="2.13465"
                           xFract="0.25292062"
                           y3="0.03374"
                           yFract="0.00399763"
                           z3="6.29145"
                           zFract="0.28314356"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.37022"
                           xFract="0.99173223"
                           y3="0.12969"
                           yFract="0.01536611"
                           z3="4.13461"
                           zFract="0.18607606"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.41237"
                           xFract="0.9967263"
                           y3="-0.00331"
                           yFract="-0.00039218"
                           z3="8.70753"
                           zFract="0.39187804"/>
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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="0.25137322"
                           y3="2.17508"
                           yFract="0.2577109"
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                           zFract="0.18921107"/>
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                           xFract="0.25102725"
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                           yFract="0.25117299"
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                           zFract="0.38063906"/>
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           yFract="0.24739692"
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                           y3="0.0000"
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                           yFract="0.49405806"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.19">
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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="0.00491588"
                           y3="4.22334"
                           yFract="0.50039573"
                           z3="9.92701"
                           zFract="0.44676013"/>
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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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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="6.36186"
                           xFract="0.75377488"
                           y3="8.43332"
                           yFract="0.99920853"
                           z3="8.47967"
                           zFract="0.38162331"/>
                     <atom elementType="Ni"
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                           x3="6.35224"
                           xFract="0.75263507"
                           y3="4.19623"
                           yFract="0.49718365"
                           z3="4.18929"
                           zFract="0.1885369"/>
                     <atom elementType="Ni"
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                           xFract="0.25959834"
                           y3="4.21158"
                           yFract="0.49900237"
                           z3="8.4361"
                           zFract="0.37966247"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.34405"
                           xFract="0.75166469"
                           y3="6.31279"
                           yFract="0.7479609"
                           z3="6.33268"
                           zFract="0.2849991"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="8.43716"
                           xFract="0.99966351"
                           y3="2.11492"
                           yFract="0.25058294"
                           z3="4.17859"
                           zFract="0.18805536"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.10141"
                           xFract="0.24898223"
                           y3="-0.00022"
                           yFract="-0.00002607"
                           z3="8.43198"
                           zFract="0.37947705"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.11589"
                           xFract="0.25069787"
                           y3="2.10094"
                           yFract="0.24892654"
                           z3="6.33354"
                           zFract="0.2850378"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.25271"
                           xFract="0.50387559"
                           y3="8.4321"
                           yFract="0.99906398"
                           z3="6.32062"
                           zFract="0.28445635"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.23131"
                           xFract="0.50134005"
                           y3="2.08537"
                           yFract="0.24708175"
                           z3="8.40688"
                           zFract="0.37834743"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.23698"
                           xFract="0.50201185"
                           y3="2.11443"
                           yFract="0.25052488"
                           z3="4.22517"
                           zFract="0.19015167"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.24001"
                           xFract="0.50237085"
                           y3="6.34999"
                           yFract="0.75236848"
                           z3="8.42599"
                           zFract="0.37920747"/>
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                           x3="2.08536"
                           xFract="0.24708057"
                           y3="4.20909"
                           yFract="0.49870735"
                           z3="4.21789"
                           zFract="0.18982403"/>
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                           x3="-0.00232"
                           xFract="-0.00027488"
                           y3="6.37663"
                           yFract="0.75552488"
                           z3="4.19319"
                           zFract="0.18871242"/>
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                           xFract="0.00224882"
                           y3="4.22702"
                           yFract="0.50083175"
                           z3="6.22355"
                           zFract="0.28008776"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.08458"
                           xFract="0.24698815"
                           y3="0.00372"
                           yFract="0.00044076"
                           z3="4.22151"
                           zFract="0.18998695"/>
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                           id="a28"
                           x3="6.26497"
                           xFract="0.74229502"
                           y3="4.22254"
                           yFract="0.50030095"
                           z3="8.55328"
                           zFract="0.38493609"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0129"
                           xFract="0.00152844"
                           y3="8.43607"
                           yFract="0.99953436"
                           z3="6.38976"
                           zFract="0.28756796"/>
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                           x3="6.35504"
                           xFract="0.75296682"
                           y3="8.43641"
                           yFract="0.99957464"
                           z3="4.18263"
                           zFract="0.18823717"/>
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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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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.25975"
                           xFract="0.50470972"
                           y3="4.21881"
                           yFract="0.499859"
                           z3="6.34877"
                           zFract="0.28572322"/>
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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="0.00148697"
                           y3="2.03661"
                           yFract="0.2413045"
                           z3="8.40526"
                           zFract="0.37827453"/>
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                           xFract="0.50151066"
                           y3="6.34015"
                           yFract="0.75120261"
                           z3="4.22967"
                           zFract="0.19035419"/>
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                           xFract="0.24847749"
                           y3="6.32988"
                           yFract="0.74998578"
                           z3="6.35591"
                           zFract="0.28604455"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.99909123"
                           y3="6.39883"
                           yFract="0.75815521"
                           z3="8.39906"
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                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
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                     <bond atomRefs2="a18 a74" order="S"/>
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                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a64" order="S"/>
                     <bond atomRefs2="a20 a69" order="S"/>
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                     <bond atomRefs2="a20 a76" order="S"/>
                     <bond atomRefs2="a21 a73" order="S"/>
                     <bond atomRefs2="a21 a58" order="S"/>
                     <bond atomRefs2="a21 a81" order="S"/>
                     <bond atomRefs2="a21 a71" order="S"/>
                     <bond atomRefs2="a21 a78" order="S"/>
                     <bond atomRefs2="a22 a50" order="S"/>
                     <bond atomRefs2="a22 a65" order="S"/>
                     <bond atomRefs2="a22 a70" order="S"/>
                     <bond atomRefs2="a22 a64" order="S"/>
                     <bond atomRefs2="a23 a70" order="S"/>
                     <bond atomRefs2="a23 a62" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a65" order="S"/>
                     <bond atomRefs2="a25 a80" order="S"/>
                     <bond atomRefs2="a25 a79" order="S"/>
                     <bond atomRefs2="a25 a72" order="S"/>
                     <bond atomRefs2="a25 a74" order="S"/>
                     <bond atomRefs2="a26 a54" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a28 a81" order="S"/>
                     <bond atomRefs2="a28 a61" order="S"/>
                     <bond atomRefs2="a28 a78" order="S"/>
                     <bond atomRefs2="a30 a55" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a54" order="S"/>
                     <bond atomRefs2="a32 a56" order="S"/>
                     <bond atomRefs2="a32 a57" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a68" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a39 a79" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a81" order="S"/>
                     <bond atomRefs2="a41 a61" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a60" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.21">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="0.04411"
                           xFract="0.0052263"
                           y3="4.22274"
                           yFract="0.50032464"
                           z3="9.9738"
                           zFract="0.44886589"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.36745"
                           xFract="0.7544372"
                           y3="8.43305"
                           yFract="0.99917654"
                           z3="8.48622"
                           zFract="0.38191809"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.33381"
                           xFract="0.75045142"
                           y3="4.19447"
                           yFract="0.49697512"
                           z3="4.21016"
                           zFract="0.18947615"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1879"
                           xFract="0.25922986"
                           y3="4.2103"
                           yFract="0.49885071"
                           z3="8.44525"
                           zFract="0.38007426"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3462"
                           xFract="0.75191943"
                           y3="6.3095"
                           yFract="0.74757109"
                           z3="6.3316"
                           zFract="0.2849505"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="8.43903"
                           xFract="0.99988507"
                           y3="2.10615"
                           yFract="0.24954384"
                           z3="4.17232"
                           zFract="0.18777318"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.08983"
                           xFract="0.24761019"
                           y3="0.00052"
                           yFract="0.00006161"
                           z3="8.43681"
                           zFract="0.37969442"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.11826"
                           xFract="0.25097867"
                           y3="2.10107"
                           yFract="0.24894194"
                           z3="6.32621"
                           zFract="0.28470792"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.25224"
                           xFract="0.50381991"
                           y3="8.43306"
                           yFract="0.99917773"
                           z3="6.33246"
                           zFract="0.2849892"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.22973"
                           xFract="0.50115284"
                           y3="2.08488"
                           yFract="0.2470237"
                           z3="8.40122"
                           zFract="0.37809271"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.23453"
                           xFract="0.50172156"
                           y3="2.12065"
                           yFract="0.25126185"
                           z3="4.22215"
                           zFract="0.19001575"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.23791"
                           xFract="0.50212204"
                           y3="6.34983"
                           yFract="0.75234953"
                           z3="8.42226"
                           zFract="0.3790396"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.08871"
                           xFract="0.24747749"
                           y3="4.20774"
                           yFract="0.49854739"
                           z3="4.22609"
                           zFract="0.19019307"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00235"
                           xFract="-0.00027844"
                           y3="6.37565"
                           yFract="0.75540877"
                           z3="4.19091"
                           zFract="0.18860981"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.01661"
                           xFract="0.00196801"
                           y3="4.22902"
                           yFract="0.50106872"
                           z3="6.22598"
                           zFract="0.28019712"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.08206"
                           xFract="0.24668957"
                           y3="0.00563"
                           yFract="0.00066706"
                           z3="4.22578"
                           zFract="0.19017912"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.26565"
                           xFract="0.74237559"
                           y3="4.22138"
                           yFract="0.50016351"
                           z3="8.56084"
                           zFract="0.38527633"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.01572"
                           xFract="0.00186256"
                           y3="8.43445"
                           yFract="0.99934242"
                           z3="6.39805"
                           zFract="0.28794104"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.35917"
                           xFract="0.75345616"
                           y3="8.43546"
                           yFract="0.99946209"
                           z3="4.18475"
                           zFract="0.18833258"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.26374"
                           xFract="0.50518246"
                           y3="4.21728"
                           yFract="0.49967773"
                           z3="6.34716"
                           zFract="0.28565077"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.01627"
                           xFract="0.00192773"
                           y3="2.02847"
                           yFract="0.24034005"
                           z3="8.41177"
                           zFract="0.37856751"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.23437"
                           xFract="0.50170261"
                           y3="6.33344"
                           yFract="0.75040758"
                           z3="4.22673"
                           zFract="0.19022187"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.1009"
                           xFract="0.2489218"
                           y3="6.33287"
                           yFract="0.75034005"
                           z3="6.35261"
                           zFract="0.28589604"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="8.43344"
                           xFract="0.99922275"
                           y3="6.40539"
                           yFract="0.75893246"
                           z3="8.41018"
                           zFract="0.37849595"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.36928"
                           xFract="0.75465403"
                           y3="2.1074"
                           yFract="0.24969194"
                           z3="6.35558"
                           zFract="0.2860297"/>
                     <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="0.02732"
                           xFract="0.00323697"
                           y3="2.16376"
                           yFract="0.25636967"
                           z3="6.29989"
                           zFract="0.2835234"/>
                     <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="2.12864"
                           xFract="0.25220853"
                           y3="0.03412"
                           yFract="0.00404265"
                           z3="6.29185"
                           zFract="0.28316157"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.37052"
                           xFract="0.99176777"
                           y3="0.13481"
                           yFract="0.01597275"
                           z3="4.13743"
                           zFract="0.18620297"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.41202"
                           xFract="0.99668483"
                           y3="-0.00335"
                           yFract="-0.00039692"
                           z3="8.70019"
                           zFract="0.3915477"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.12433"
                           xFract="0.25169787"
                           y3="2.17679"
                           yFract="0.25791351"
                           z3="4.20602"
                           zFract="0.18928983"/>
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                           xFract="0.250109"
                           y3="2.11636"
                           yFract="0.25075355"
                           z3="8.45568"
                           zFract="0.38054365"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.23643"
                           xFract="0.50194668"
                           y3="2.08611"
                           yFract="0.24716943"
                           z3="6.32673"
                           zFract="0.28473132"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7528673"
                           y3="8.39585"
                           yFract="0.99476896"
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                           zFract="0.28030153"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50987915"
                           y3="0.02762"
                           yFract="0.00327251"
                           z3="4.25761"
                           zFract="0.19161161"/>
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                           xFract="0.50411137"
                           y3="8.43748"
                           yFract="0.99970142"
                           z3="8.4275"
                           zFract="0.37927543"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a60"
                           x3="6.32937"
                           xFract="0.74992536"
                           y3="2.25808"
                           yFract="0.26754502"
                           z3="4.16305"
                           zFract="0.18735599"/>
                     <atom elementType="O"
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                           x3="6.34546"
                           xFract="0.75183175"
                           y3="2.05347"
                           yFract="0.24330213"
                           z3="8.48192"
                           zFract="0.38172457"/>
                     <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="8.42481"
                           xFract="0.99820024"
                           y3="6.2775"
                           yFract="0.74377962"
                           z3="6.30822"
                           zFract="0.28389829"/>
                     <atom elementType="O"
                           id="a64"
                           x3="2.1100"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.22">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="8.4332"
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                           yFract="0.99919787"
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                           yFract="0.0000"
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                           y3="4.22068"
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                           z3="8.56724"
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                           xFract="0.00191351"
                           y3="8.43407"
                           yFract="0.99929739"
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                           yFract="0.99943483"
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                           xFract="0.0000"
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                           yFract="0.7500"
                           z3="0.0000"
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                           xFract="0.5000"
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                           yFract="0.0000"
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                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
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                     <bond atomRefs2="a41 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.24">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="0.04607"
                           xFract="0.00545853"
                           y3="4.22052"
                           yFract="0.50006161"
                           z3="10.0652"
                           zFract="0.4529793"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.36777"
                           xFract="0.75447512"
                           y3="8.43334"
                           yFract="0.9992109"
                           z3="8.49266"
                           zFract="0.38220792"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.36325"
                           xFract="0.75393957"
                           y3="4.19208"
                           yFract="0.49669194"
                           z3="4.22546"
                           zFract="0.19016472"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.16518"
                           xFract="0.25653791"
                           y3="4.2100"
                           yFract="0.49881517"
                           z3="8.4647"
                           zFract="0.38094959"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.35981"
                           xFract="0.75353199"
                           y3="6.31263"
                           yFract="0.74794194"
                           z3="6.34216"
                           zFract="0.28542574"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="8.43825"
                           xFract="0.99979265"
                           y3="2.11227"
                           yFract="0.25026896"
                           z3="4.17641"
                           zFract="0.18795725"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.07507"
                           xFract="0.24586137"
                           y3="0.00056"
                           yFract="0.00006635"
                           z3="8.44228"
                           zFract="0.37994059"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.11238"
                           xFract="0.25028199"
                           y3="2.10347"
                           yFract="0.2492263"
                           z3="6.32158"
                           zFract="0.28449955"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.25612"
                           xFract="0.50427962"
                           y3="8.43319"
                           yFract="0.99919313"
                           z3="6.33732"
                           zFract="0.28520792"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.22985"
                           xFract="0.50116706"
                           y3="2.08024"
                           yFract="0.24647393"
                           z3="8.39258"
                           zFract="0.37770387"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.23279"
                           xFract="0.5015154"
                           y3="2.11833"
                           yFract="0.25098697"
                           z3="4.22136"
                           zFract="0.1899802"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.23985"
                           xFract="0.5023519"
                           y3="6.35263"
                           yFract="0.75268128"
                           z3="8.41523"
                           zFract="0.37872322"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.08637"
                           xFract="0.24720024"
                           y3="4.20809"
                           yFract="0.49858886"
                           z3="4.23946"
                           zFract="0.19079478"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00205"
                           xFract="-0.00024289"
                           y3="6.36412"
                           yFract="0.75404265"
                           z3="4.19238"
                           zFract="0.18867597"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.01971"
                           xFract="0.00233531"
                           y3="4.22897"
                           yFract="0.5010628"
                           z3="6.26325"
                           zFract="0.28187444"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.07964"
                           xFract="0.24640284"
                           y3="0.00861"
                           yFract="0.00102014"
                           z3="4.22951"
                           zFract="0.19034698"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.29197"
                           xFract="0.74549408"
                           y3="4.21798"
                           yFract="0.49976066"
                           z3="8.59087"
                           zFract="0.38662781"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.01666"
                           xFract="0.00197393"
                           y3="8.43341"
                           yFract="0.99921919"
                           z3="6.41537"
                           zFract="0.28872052"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.36008"
                           xFract="0.75356398"
                           y3="8.43456"
                           yFract="0.99935545"
                           z3="4.18611"
                           zFract="0.18839379"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.26677"
                           xFract="0.50554147"
                           y3="4.21572"
                           yFract="0.49949289"
                           z3="6.35658"
                           zFract="0.28607471"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.01905"
                           xFract="0.00225711"
                           y3="2.04427"
                           yFract="0.24221209"
                           z3="8.44081"
                           zFract="0.37987444"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.23585"
                           xFract="0.50187796"
                           y3="6.33232"
                           yFract="0.75027488"
                           z3="4.22479"
                           zFract="0.19013456"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.09745"
                           xFract="0.24851303"
                           y3="6.33287"
                           yFract="0.75034005"
                           z3="6.3554"
                           zFract="0.2860216"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="8.43972"
                           xFract="0.99996682"
                           y3="6.3873"
                           yFract="0.7567891"
                           z3="8.44895"
                           zFract="0.38024077"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3795"
                           xFract="0.75586493"
                           y3="2.1018"
                           yFract="0.24902844"
                           z3="6.35166"
                           zFract="0.28585329"/>
                     <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="0.03193"
                           xFract="0.00378318"
                           y3="2.16127"
                           yFract="0.25607464"
                           z3="6.29396"
                           zFract="0.28325653"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.12178"
                           xFract="0.25139573"
                           y3="0.03488"
                           yFract="0.0041327"
                           z3="6.29261"
                           zFract="0.28319577"/>
                     <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="8.37326"
                           xFract="0.99209242"
                           y3="0.14123"
                           yFract="0.01673341"
                           z3="4.14138"
                           zFract="0.18638074"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="0.99633768"
                           y3="-0.00468"
                           yFract="-0.0005545"
                           z3="8.68802"
                           zFract="0.3910"/>
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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="0.25275355"
                           y3="2.18089"
                           yFract="0.25839929"
                           z3="4.20432"
                           zFract="0.18921332"/>
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                           xFract="0.24903199"
                           y3="2.10746"
                           yFract="0.24969905"
                           z3="8.45104"
                           zFract="0.38033483"/>
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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="4.23945"
                           xFract="0.5023045"
                           y3="2.0792"
                           yFract="0.24635071"
                           z3="6.32661"
                           zFract="0.28472592"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75418009"
                           y3="8.39222"
                           yFract="0.99433886"
                           z3="6.21298"
                           zFract="0.27961206"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a79" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a40 a81" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a41 a61" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a60" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.26">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="0.04561"
                           xFract="0.00540403"
                           y3="4.22016"
                           yFract="0.50001896"
                           z3="10.0709"
                           zFract="0.45323582"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3678"
                           xFract="0.75447867"
                           y3="8.43303"
                           yFract="0.99917417"
                           z3="8.49347"
                           zFract="0.38224437"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.35927"
                           xFract="0.75346801"
                           y3="4.19222"
                           yFract="0.49670853"
                           z3="4.22499"
                           zFract="0.19014356"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.16497"
                           xFract="0.25651303"
                           y3="4.21026"
                           yFract="0.49884597"
                           z3="8.46624"
                           zFract="0.3810189"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.36074"
                           xFract="0.75364218"
                           y3="6.31355"
                           yFract="0.74805095"
                           z3="6.34527"
                           zFract="0.28556571"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="8.4381"
                           xFract="0.99977488"
                           y3="2.11138"
                           yFract="0.25016351"
                           z3="4.17789"
                           zFract="0.18802385"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.07457"
                           xFract="0.24580213"
                           y3="0.00049"
                           yFract="0.00005806"
                           z3="8.44188"
                           zFract="0.37992259"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.11202"
                           xFract="0.25023934"
                           y3="2.1037"
                           yFract="0.24925355"
                           z3="6.32307"
                           zFract="0.28456661"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.25711"
                           xFract="0.50439692"
                           y3="8.43279"
                           yFract="0.99914573"
                           z3="6.3343"
                           zFract="0.28507201"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.23077"
                           xFract="0.50127607"
                           y3="2.08081"
                           yFract="0.24654147"
                           z3="8.39202"
                           zFract="0.37767867"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2335"
                           xFract="0.50159953"
                           y3="2.11805"
                           yFract="0.25095379"
                           z3="4.22266"
                           zFract="0.1900387"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.24104"
                           xFract="0.50249289"
                           y3="6.3517"
                           yFract="0.75257109"
                           z3="8.41452"
                           zFract="0.37869127"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.08565"
                           xFract="0.24711493"
                           y3="4.20845"
                           yFract="0.49863152"
                           z3="4.23956"
                           zFract="0.19079928"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00175"
                           xFract="-0.00020735"
                           y3="6.3621"
                           yFract="0.75380332"
                           z3="4.19371"
                           zFract="0.18873582"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.02116"
                           xFract="0.00250711"
                           y3="4.22874"
                           yFract="0.50103555"
                           z3="6.27077"
                           zFract="0.28221287"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.07927"
                           xFract="0.246359"
                           y3="0.00877"
                           yFract="0.0010391"
                           z3="4.22903"
                           zFract="0.19032538"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.29492"
                           xFract="0.7458436"
                           y3="4.2174"
                           yFract="0.49969194"
                           z3="8.59502"
                           zFract="0.38681458"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.01615"
                           xFract="0.00191351"
                           y3="8.43367"
                           yFract="0.99925"
                           z3="6.4172"
                           zFract="0.28880288"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.36017"
                           xFract="0.75357464"
                           y3="8.43447"
                           yFract="0.99934479"
                           z3="4.18479"
                           zFract="0.18833438"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.26734"
                           xFract="0.505609"
                           y3="4.21572"
                           yFract="0.49949289"
                           z3="6.35864"
                           zFract="0.28616742"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.01863"
                           xFract="0.00220735"
                           y3="2.04854"
                           yFract="0.24271801"
                           z3="8.44417"
                           zFract="0.38002565"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.23638"
                           xFract="0.50194076"
                           y3="6.33243"
                           yFract="0.75028791"
                           z3="4.22591"
                           zFract="0.19018497"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.09651"
                           xFract="0.24840166"
                           y3="6.33246"
                           yFract="0.75029147"
                           z3="6.35693"
                           zFract="0.28609046"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.00039"
                           xFract="0.00004621"
                           y3="6.38274"
                           yFract="0.75624882"
                           z3="8.4536"
                           zFract="0.38045005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.38124"
                           xFract="0.75607109"
                           y3="2.10073"
                           yFract="0.24890166"
                           z3="6.35233"
                           zFract="0.28588344"/>
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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="0.03269"
                           xFract="0.00387322"
                           y3="2.16175"
                           yFract="0.25613152"
                           z3="6.29497"
                           zFract="0.28330198"/>
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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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                           xFract="0.25149052"
                           y3="0.03478"
                           yFract="0.00412085"
                           z3="6.29268"
                           zFract="0.28319892"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.99212915"
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                           yFract="0.01686137"
                           z3="4.14173"
                           zFract="0.18639649"/>
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                           xFract="0.99615877"
                           y3="-0.00508"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.27">
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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="0.00528318"
                           y3="4.2188"
                           yFract="0.49985782"
                           z3="10.10369"
                           zFract="0.45471152"/>
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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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="6.36786"
                           xFract="0.75448578"
                           y3="8.43206"
                           yFract="0.99905924"
                           z3="8.49655"
                           zFract="0.38238299"/>
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                           x3="6.34807"
                           xFract="0.752141"
                           y3="4.19249"
                           yFract="0.49674052"
                           z3="4.22438"
                           zFract="0.19011611"/>
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                           x3="2.16214"
                           xFract="0.25617773"
                           y3="4.2111"
                           yFract="0.4989455"
                           z3="8.47289"
                           zFract="0.38131818"/>
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                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="6.36489"
                           xFract="0.75413389"
                           y3="6.31697"
                           yFract="0.74845616"
                           z3="6.35638"
                           zFract="0.28606571"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="8.43754"
                           xFract="0.99970853"
                           y3="2.10893"
                           yFract="0.24987322"
                           z3="4.1832"
                           zFract="0.18826283"/>
                     <atom elementType="Ni"
                           id="a10"
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                           xFract="0.24546682"
                           y3="0.00024"
                           yFract="0.00002844"
                           z3="8.44105"
                           zFract="0.37988524"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.11024"
                           xFract="0.25002844"
                           y3="2.10472"
                           yFract="0.24937441"
                           z3="6.32765"
                           zFract="0.28477273"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.26072"
                           xFract="0.50482464"
                           y3="8.43148"
                           yFract="0.99899052"
                           z3="6.32447"
                           zFract="0.28462961"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.23377"
                           xFract="0.50163152"
                           y3="2.08235"
                           yFract="0.24672393"
                           z3="8.38948"
                           zFract="0.37756436"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.23573"
                           xFract="0.50186374"
                           y3="2.11688"
                           yFract="0.25081517"
                           z3="4.22691"
                           zFract="0.19022997"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.24512"
                           xFract="0.5029763"
                           y3="6.34883"
                           yFract="0.75223104"
                           z3="8.41157"
                           zFract="0.37855851"/>
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                           id="a22"
                           x3="2.08308"
                           xFract="0.24681043"
                           y3="4.20971"
                           yFract="0.49878081"
                           z3="4.24097"
                           zFract="0.19086274"/>
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                           id="a23"
                           x3="-0.0007"
                           xFract="-0.00008294"
                           y3="6.3546"
                           yFract="0.75291469"
                           z3="4.19816"
                           zFract="0.18893609"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0263"
                           xFract="0.00311611"
                           y3="4.22798"
                           yFract="0.5009455"
                           z3="6.29862"
                           zFract="0.28346625"/>
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                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="2.07792"
                           xFract="0.24619905"
                           y3="0.00954"
                           yFract="0.00113033"
                           z3="4.22771"
                           zFract="0.19026598"/>
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                           id="a28"
                           x3="6.30709"
                           xFract="0.74728555"
                           y3="4.21524"
                           yFract="0.49943602"
                           z3="8.6112"
                           zFract="0.38754275"/>
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                           id="a29"
                           x3="0.0145"
                           xFract="0.00171801"
                           y3="8.4345"
                           yFract="0.99934834"
                           z3="6.42455"
                           zFract="0.28913366"/>
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                           id="a30"
                           x3="6.36043"
                           xFract="0.75360545"
                           y3="8.43416"
                           yFract="0.99930806"
                           z3="4.18063"
                           zFract="0.18814716"/>
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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="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.26935"
                           xFract="0.50584716"
                           y3="4.21562"
                           yFract="0.49948104"
                           z3="6.3662"
                           zFract="0.28650765"/>
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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="0.00206872"
                           y3="2.06418"
                           yFract="0.24457109"
                           z3="8.45765"
                           zFract="0.38063231"/>
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                           xFract="0.50215995"
                           y3="6.33274"
                           yFract="0.75032464"
                           z3="4.22945"
                           zFract="0.19034428"/>
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                           xFract="0.24799289"
                           y3="6.33099"
                           yFract="0.7501173"
                           z3="6.36225"
                           zFract="0.28632988"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00037204"
                           y3="6.36598"
                           yFract="0.75426303"
                           z3="8.47211"
                           zFract="0.38128308"/>
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                           xFract="0.75685664"
                           y3="2.09674"
                           yFract="0.24842891"
                           z3="6.3542"
                           zFract="0.2859676"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00420972"
                           y3="2.16309"
                           yFract="0.25629028"
                           z3="6.29766"
                           zFract="0.28342304"/>
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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="0.25174052"
                           y3="0.03452"
                           yFract="0.00409005"
                           z3="6.29298"
                           zFract="0.28321242"/>
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                           xFract="0.0000"
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                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.99228081"
                           y3="0.14639"
                           yFract="0.01734479"
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                           zFract="0.1864604"/>
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                           xFract="0.99554976"
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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="a30 a55" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a54" order="S"/>
                     <bond atomRefs2="a32 a56" order="S"/>
                     <bond atomRefs2="a32 a57" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a39 a79" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a41 a61" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a60" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.29">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="0.04443"
                           xFract="0.00526422"
                           y3="4.21878"
                           yFract="0.49985545"
                           z3="10.10348"
                           zFract="0.45470207"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.36812"
                           xFract="0.75451659"
                           y3="8.43188"
                           yFract="0.99903791"
                           z3="8.49744"
                           zFract="0.38242304"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.35396"
                           xFract="0.75283886"
                           y3="4.19267"
                           yFract="0.49676185"
                           z3="4.22526"
                           zFract="0.19015572"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.16547"
                           xFract="0.25657227"
                           y3="4.21102"
                           yFract="0.49893602"
                           z3="8.47206"
                           zFract="0.38128083"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.36448"
                           xFract="0.75408531"
                           y3="6.31596"
                           yFract="0.74833649"
                           z3="6.35546"
                           zFract="0.2860243"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="8.43766"
                           xFract="0.99972275"
                           y3="2.10935"
                           yFract="0.24992299"
                           z3="4.18241"
                           zFract="0.18822727"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.0729"
                           xFract="0.24560427"
                           y3="0.00022"
                           yFract="0.00002607"
                           z3="8.44009"
                           zFract="0.37984203"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1114"
                           xFract="0.25016588"
                           y3="2.10399"
                           yFract="0.24928791"
                           z3="6.32781"
                           zFract="0.28477993"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.26034"
                           xFract="0.50477962"
                           y3="8.43148"
                           yFract="0.99899052"
                           z3="6.32624"
                           zFract="0.28470927"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.23416"
                           xFract="0.50167773"
                           y3="2.08215"
                           yFract="0.24670024"
                           z3="8.39036"
                           zFract="0.37760396"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.23561"
                           xFract="0.50184953"
                           y3="2.11732"
                           yFract="0.2508673"
                           z3="4.22696"
                           zFract="0.19023222"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.24497"
                           xFract="0.50295853"
                           y3="6.34904"
                           yFract="0.75225592"
                           z3="8.41258"
                           zFract="0.37860396"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.08275"
                           xFract="0.24677133"
                           y3="4.20937"
                           yFract="0.49874052"
                           z3="4.23994"
                           zFract="0.19081638"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00082"
                           xFract="-0.00009716"
                           y3="6.35404"
                           yFract="0.75284834"
                           z3="4.19891"
                           zFract="0.18896985"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.02508"
                           xFract="0.00297156"
                           y3="4.22771"
                           yFract="0.50091351"
                           z3="6.2969"
                           zFract="0.28338884"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.07777"
                           xFract="0.24618128"
                           y3="0.0094"
                           yFract="0.00111374"
                           z3="4.22772"
                           zFract="0.19026643"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.30378"
                           xFract="0.74689336"
                           y3="4.2152"
                           yFract="0.49943128"
                           z3="8.60966"
                           zFract="0.38747345"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0147"
                           xFract="0.00174171"
                           y3="8.43428"
                           yFract="0.99932227"
                           z3="6.42448"
                           zFract="0.28913051"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.36114"
                           xFract="0.75368957"
                           y3="8.43379"
                           yFract="0.99926422"
                           z3="4.17984"
                           zFract="0.18811161"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.27015"
                           xFract="0.50594194"
                           y3="4.21553"
                           yFract="0.49947038"
                           z3="6.36597"
                           zFract="0.2864973"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.01737"
                           xFract="0.00205806"
                           y3="2.06202"
                           yFract="0.24431517"
                           z3="8.45619"
                           zFract="0.38056661"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.23832"
                           xFract="0.50217062"
                           y3="6.33271"
                           yFract="0.75032109"
                           z3="4.22979"
                           zFract="0.19035959"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.0934"
                           xFract="0.24803318"
                           y3="6.33175"
                           yFract="0.75020735"
                           z3="6.36219"
                           zFract="0.28632718"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.00266"
                           xFract="0.00031517"
                           y3="6.36809"
                           yFract="0.75451303"
                           z3="8.47019"
                           zFract="0.38119667"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.38704"
                           xFract="0.75675829"
                           y3="2.09717"
                           yFract="0.24847986"
                           z3="6.35489"
                           zFract="0.28599865"/>
                     <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="0.03586"
                           xFract="0.00424882"
                           y3="2.16368"
                           yFract="0.25636019"
                           z3="6.29981"
                           zFract="0.2835198"/>
                     <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="2.12524"
                           xFract="0.25180569"
                           y3="0.03434"
                           yFract="0.00406872"
                           z3="6.29296"
                           zFract="0.28321152"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
                           x3="8.37439"
                           xFract="0.9922263"
                           y3="0.14559"
                           yFract="0.01725"
                           z3="4.14353"
                           zFract="0.1864775"/>
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                           id="a48"
                           x3="8.40119"
                           xFract="0.99540166"
                           y3="-0.00665"
                           yFract="-0.00078791"
                           z3="8.6826"
                           zFract="0.39075608"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25308412"
                           y3="2.18285"
                           yFract="0.25863152"
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                           zFract="0.18914986"/>
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                           xFract="0.248891"
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                           xFract="0.5000"
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                           yFract="0.24563981"
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                           zFract="0.28470252"/>
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                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.30">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="0.04319"
                           xFract="0.0051173"
                           y3="4.21769"
                           yFract="0.4997263"
                           z3="10.12763"
                           zFract="0.45578893"/>
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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"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.36894"
                           xFract="0.75461374"
                           y3="8.43063"
                           yFract="0.99888981"
                           z3="8.50247"
                           zFract="0.38264941"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.36316"
                           xFract="0.75392891"
                           y3="4.19343"
                           yFract="0.4968519"
                           z3="4.22746"
                           zFract="0.19025473"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.17333"
                           xFract="0.25750355"
                           y3="4.2114"
                           yFract="0.49898104"
                           z3="8.47457"
                           zFract="0.38139379"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.36639"
                           xFract="0.75431161"
                           y3="6.31552"
                           yFract="0.74828436"
                           z3="6.36112"
                           zFract="0.28627903"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="8.43757"
                           xFract="0.99971209"
                           y3="2.10878"
                           yFract="0.24985545"
                           z3="4.18409"
                           zFract="0.18830288"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.07422"
                           xFract="0.24576066"
                           y3="-0.00005"
                           yFract="-0.00000592"
                           z3="8.43656"
                           zFract="0.37968317"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.11351"
                           xFract="0.25041588"
                           y3="2.1026"
                           yFract="0.24912322"
                           z3="6.33174"
                           zFract="0.2849568"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.26192"
                           xFract="0.50496682"
                           y3="8.43049"
                           yFract="0.99887322"
                           z3="6.32411"
                           zFract="0.28461341"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.23759"
                           xFract="0.50208412"
                           y3="2.08272"
                           yFract="0.24676777"
                           z3="8.3911"
                           zFract="0.37763726"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.23693"
                           xFract="0.50200592"
                           y3="2.11775"
                           yFract="0.25091825"
                           z3="4.23033"
                           zFract="0.19038389"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.24758"
                           xFract="0.50326777"
                           y3="6.3475"
                           yFract="0.75207346"
                           z3="8.41337"
                           zFract="0.37863951"/>
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                           id="a22"
                           x3="2.07984"
                           xFract="0.24642654"
                           y3="4.2093"
                           yFract="0.49873223"
                           z3="4.23791"
                           zFract="0.19072502"/>
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                           id="a23"
                           x3="-0.00037"
                           xFract="-0.00004384"
                           y3="6.34669"
                           yFract="0.75197749"
                           z3="4.20454"
                           zFract="0.18922322"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.02529"
                           xFract="0.00299645"
                           y3="4.22631"
                           yFract="0.50074763"
                           z3="6.3128"
                           zFract="0.28410441"/>
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                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="2.07632"
                           xFract="0.24600948"
                           y3="0.00955"
                           yFract="0.00113152"
                           z3="4.22675"
                           zFract="0.19022277"/>
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                           id="a28"
                           x3="6.30306"
                           xFract="0.74680806"
                           y3="4.21344"
                           yFract="0.49922275"
                           z3="8.61728"
                           zFract="0.38781638"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.01402"
                           xFract="0.00166114"
                           y3="8.43424"
                           yFract="0.99931754"
                           z3="6.42983"
                           zFract="0.28937129"/>
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                           id="a30"
                           x3="6.36349"
                           xFract="0.75396801"
                           y3="8.43244"
                           yFract="0.99910427"
                           z3="4.17433"
                           zFract="0.18786364"/>
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                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.27405"
                           xFract="0.50640403"
                           y3="4.21519"
                           yFract="0.49943009"
                           z3="6.3710"
                           zFract="0.28672367"/>
                     <atom elementType="Zn"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0162"
                           xFract="0.00191943"
                           y3="2.06737"
                           yFract="0.24494905"
                           z3="8.46201"
                           zFract="0.38082853"/>
                     <atom elementType="Zn"
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                           x3="4.2400"
                           xFract="0.50236967"
                           y3="6.33284"
                           yFract="0.75033649"
                           z3="4.23348"
                           zFract="0.19052565"/>
                     <atom elementType="Zn"
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                           x3="2.09181"
                           xFract="0.24784479"
                           y3="6.33294"
                           yFract="0.75034834"
                           z3="6.36601"
                           zFract="0.2864991"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.00331"
                           xFract="0.00039218"
                           y3="6.36176"
                           yFract="0.75376303"
                           z3="8.47842"
                           zFract="0.38156706"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.38957"
                           xFract="0.75705806"
                           y3="2.09543"
                           yFract="0.2482737"
                           z3="6.35836"
                           zFract="0.28615482"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
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                     <bond atomRefs2="a19 a52" order="S"/>
                     <bond atomRefs2="a19 a50" order="S"/>
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                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a64" order="S"/>
                     <bond atomRefs2="a20 a69" order="S"/>
                     <bond atomRefs2="a20 a64" order="S"/>
                     <bond atomRefs2="a20 a66" order="S"/>
                     <bond atomRefs2="a20 a49" order="S"/>
                     <bond atomRefs2="a20 a76" order="S"/>
                     <bond atomRefs2="a21 a81" order="S"/>
                     <bond atomRefs2="a21 a73" order="S"/>
                     <bond atomRefs2="a21 a58" order="S"/>
                     <bond atomRefs2="a21 a78" order="S"/>
                     <bond atomRefs2="a21 a33" order="S"/>
                     <bond atomRefs2="a21 a71" order="S"/>
                     <bond atomRefs2="a22 a50" order="S"/>
                     <bond atomRefs2="a22 a65" order="S"/>
                     <bond atomRefs2="a22 a70" order="S"/>
                     <bond atomRefs2="a22 a64" order="S"/>
                     <bond atomRefs2="a23 a70" order="S"/>
                     <bond atomRefs2="a23 a62" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a65" order="S"/>
                     <bond atomRefs2="a25 a79" order="S"/>
                     <bond atomRefs2="a25 a74" order="S"/>
                     <bond atomRefs2="a25 a72" order="S"/>
                     <bond atomRefs2="a26 a54" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a28 a78" order="S"/>
                     <bond atomRefs2="a30 a55" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a54" order="S"/>
                     <bond atomRefs2="a32 a56" order="S"/>
                     <bond atomRefs2="a32 a57" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a79" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a41 a61" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a60" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.32">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="0.04182"
                           xFract="0.00495498"
                           y3="4.21648"
                           yFract="0.49958294"
                           z3="10.15418"
                           zFract="0.4569838"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.36985"
                           xFract="0.75472156"
                           y3="8.42925"
                           yFract="0.9987263"
                           z3="8.50799"
                           zFract="0.38289784"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.37327"
                           xFract="0.75512678"
                           y3="4.19425"
                           yFract="0.49694905"
                           z3="4.22987"
                           zFract="0.19036319"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.18197"
                           xFract="0.25852725"
                           y3="4.21183"
                           yFract="0.49903199"
                           z3="8.47734"
                           zFract="0.38151845"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.36849"
                           xFract="0.75456043"
                           y3="6.31503"
                           yFract="0.7482263"
                           z3="6.36733"
                           zFract="0.28655851"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="8.43748"
                           xFract="0.99970142"
                           y3="2.10815"
                           yFract="0.24978081"
                           z3="4.18592"
                           zFract="0.18838524"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.07568"
                           xFract="0.24593365"
                           y3="-0.00035"
                           yFract="-0.00004147"
                           z3="8.43268"
                           zFract="0.37950855"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.11583"
                           xFract="0.25069076"
                           y3="2.10106"
                           yFract="0.24894076"
                           z3="6.33606"
                           zFract="0.28515122"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.26367"
                           xFract="0.50517417"
                           y3="8.4294"
                           yFract="0.99874408"
                           z3="6.32177"
                           zFract="0.2845081"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.24136"
                           xFract="0.50253081"
                           y3="2.08334"
                           yFract="0.24684123"
                           z3="8.39191"
                           zFract="0.37767372"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.23838"
                           xFract="0.50217773"
                           y3="2.11822"
                           yFract="0.25097393"
                           z3="4.23404"
                           zFract="0.19055086"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.25046"
                           xFract="0.503609"
                           y3="6.34581"
                           yFract="0.75187322"
                           z3="8.41423"
                           zFract="0.37867822"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.07663"
                           xFract="0.24604621"
                           y3="4.20922"
                           yFract="0.49872275"
                           z3="4.23569"
                           zFract="0.19062511"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00012"
                           xFract="0.00001422"
                           y3="6.3386"
                           yFract="0.75101896"
                           z3="4.21073"
                           zFract="0.1895018"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.02553"
                           xFract="0.00302488"
                           y3="4.22477"
                           yFract="0.50056517"
                           z3="6.33028"
                           zFract="0.28489109"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.07472"
                           xFract="0.24581991"
                           y3="0.00972"
                           yFract="0.00115166"
                           z3="4.22568"
                           zFract="0.19017462"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.30227"
                           xFract="0.74671445"
                           y3="4.21152"
                           yFract="0.49899526"
                           z3="8.62566"
                           zFract="0.38819352"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.01329"
                           xFract="0.00157464"
                           y3="8.4342"
                           yFract="0.9993128"
                           z3="6.43571"
                           zFract="0.28963591"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.36606"
                           xFract="0.75427251"
                           y3="8.43095"
                           yFract="0.99892773"
                           z3="4.16826"
                           zFract="0.18759046"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.27835"
                           xFract="0.50691351"
                           y3="4.21481"
                           yFract="0.49938507"
                           z3="6.37653"
                           zFract="0.28697255"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.01492"
                           xFract="0.00176777"
                           y3="2.07326"
                           yFract="0.24564692"
                           z3="8.46841"
                           zFract="0.38111656"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.24184"
                           xFract="0.50258768"
                           y3="6.33299"
                           yFract="0.75035427"
                           z3="4.23753"
                           zFract="0.19070792"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.09006"
                           xFract="0.24763744"
                           y3="6.33424"
                           yFract="0.75050237"
                           z3="6.3702"
                           zFract="0.28668767"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.00403"
                           xFract="0.00047749"
                           y3="6.35479"
                           yFract="0.7529372"
                           z3="8.48746"
                           zFract="0.3819739"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.39235"
                           xFract="0.75738744"
                           y3="2.09351"
                           yFract="0.24804621"
                           z3="6.36217"
                           zFract="0.28632628"/>
                     <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="0.04243"
                           xFract="0.00502725"
                           y3="2.16948"
                           yFract="0.25704739"
                           z3="6.31765"
                           zFract="0.28432268"/>
                     <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="2.13206"
                           xFract="0.25261374"
                           y3="0.03282"
                           yFract="0.00388863"
                           z3="6.29331"
                           zFract="0.28322727"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.37357"
                           xFract="0.99212915"
                           y3="0.14705"
                           yFract="0.01742299"
                           z3="4.14818"
                           zFract="0.18668677"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.38519"
                           xFract="0.99350592"
                           y3="-0.00998"
                           yFract="-0.00118246"
                           z3="8.67399"
                           zFract="0.39036859"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25324171"
                           y3="2.18502"
                           yFract="0.25888863"
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                           zFract="0.18930603"/>
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                           xFract="0.24872867"
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                           yFract="0.24917062"
                           z3="8.45971"
                           zFract="0.38072502"/>
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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="0.50258531"
                           y3="2.0738"
                           yFract="0.2457109"
                           z3="6.32447"
                           zFract="0.28462961"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.75466943"
                           y3="8.39701"
                           yFract="0.9949064"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.50990521"
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                           yFract="0.00092062"
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                           xFract="0.50873815"
                           y3="8.43758"
                           yFract="0.99971327"
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                           xFract="0.7500"
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                           yFract="0.2500"
                           z3="0.0000"
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                           xFract="0.74915166"
                           y3="2.26677"
                           yFract="0.26857464"
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                           x3="6.36588"
                           xFract="0.75425118"
                           y3="1.98315"
                           yFract="0.23497038"
                           z3="8.48658"
                           zFract="0.38193429"/>
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           x3="8.43349"
                           xFract="0.99922867"
                           y3="6.26549"
                           yFract="0.74235664"
                           z3="6.37366"
                           zFract="0.28684338"/>
                     <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"
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                           x3="2.06414"
                           xFract="0.24456635"
                           y3="4.17956"
                           yFract="0.49520853"
                           z3="6.39692"
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                           xFract="0.0000"
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                           yFract="0.5000"
                           z3="0.0000"
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                     <atom elementType="O"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.33">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="4.21589"
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                           zFract="0.0000"/>
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                           y3="8.42922"
                           yFract="0.99872275"
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                           y3="4.21208"
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                           xFract="0.7500"
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                           y3="6.31623"
                           yFract="0.74836848"
                           z3="6.36867"
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                           y3="2.10799"
                           yFract="0.24976185"
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                           zFract="0.37942124"/>
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                           xFract="0.25084834"
                           y3="2.10161"
                           yFract="0.24900592"
                           z3="6.33758"
                           zFract="0.28521962"/>
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                           xFract="0.50542536"
                           y3="8.42923"
                           yFract="0.99872393"
                           z3="6.32426"
                           zFract="0.28462016"/>
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                           xFract="0.5000"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="2.12076"
                           yFract="0.25127488"
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                           xFract="0.0000"
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                           yFract="0.0000"
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                           xFract="0.2500"
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                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.7500"
                           y3="4.2200"
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                           zFract="0.0000"/>
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                           y3="2.1100"
                           yFract="0.2500"
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                           z3="0.0000"
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                           y3="6.34809"
                           yFract="0.75214336"
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                           z3="4.23659"
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                           y3="6.33451"
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                           yFract="0.50026185"
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                           yFract="0.0000"
                           z3="0.0000"
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                           y3="0.00992"
                           yFract="0.00117536"
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                           zFract="0.19018632"/>
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                           y3="4.21064"
                           yFract="0.498891"
                           z3="8.63044"
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                           xFract="0.00150711"
                           y3="8.4335"
                           yFract="0.99922986"
                           z3="6.4393"
                           zFract="0.28979748"/>
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                           xFract="0.75421682"
                           y3="8.42995"
                           yFract="0.99880924"
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
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                           y3="4.21444"
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                           y3="4.2200"
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                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
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                     <bond atomRefs2="a41 a60" order="S"/>
                     <bond atomRefs2="a41 a75" 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.35">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="0.03551"
                           xFract="0.00420735"
                           y3="4.21472"
                           yFract="0.49937441"
                           z3="10.19953"
                           zFract="0.45902475"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3652"
                           xFract="0.75417062"
                           y3="8.42847"
                           yFract="0.99863389"
                           z3="8.52942"
                           zFract="0.38386229"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.37241"
                           xFract="0.75502488"
                           y3="4.1942"
                           yFract="0.49694313"
                           z3="4.23983"
                           zFract="0.19081143"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.19433"
                           xFract="0.25999171"
                           y3="4.21272"
                           yFract="0.49913744"
                           z3="8.47981"
                           zFract="0.38162961"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.37451"
                           xFract="0.7552737"
                           y3="6.32031"
                           yFract="0.7488519"
                           z3="6.37214"
                           zFract="0.28677498"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="8.43972"
                           xFract="0.99996682"
                           y3="2.10801"
                           yFract="0.24976422"
                           z3="4.19302"
                           zFract="0.18870477"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.08279"
                           xFract="0.24677607"
                           y3="-0.00182"
                           yFract="-0.00021564"
                           z3="8.42726"
                           zFract="0.37926463"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.12006"
                           xFract="0.25119194"
                           y3="2.10378"
                           yFract="0.24926303"
                           z3="6.3413"
                           zFract="0.28538704"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.27224"
                           xFract="0.50618957"
                           y3="8.42914"
                           yFract="0.99871327"
                           z3="6.32799"
                           zFract="0.28478803"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.24634"
                           xFract="0.50312085"
                           y3="2.07501"
                           yFract="0.24585427"
                           z3="8.40241"
                           zFract="0.37814626"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2399"
                           xFract="0.50235782"
                           y3="2.12563"
                           yFract="0.2518519"
                           z3="4.22979"
                           zFract="0.19035959"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.25362"
                           xFract="0.50398341"
                           y3="6.35334"
                           yFract="0.7527654"
                           z3="8.42705"
                           zFract="0.37925518"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.07459"
                           xFract="0.2458045"
                           y3="4.21142"
                           yFract="0.49898341"
                           z3="4.24202"
                           zFract="0.19090999"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00406"
                           xFract="0.00048104"
                           y3="6.32588"
                           yFract="0.74951185"
                           z3="4.22682"
                           zFract="0.19022592"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.02676"
                           xFract="0.00317062"
                           y3="4.21615"
                           yFract="0.49954384"
                           z3="6.3525"
                           zFract="0.28589109"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.07203"
                           xFract="0.24550118"
                           y3="0.01032"
                           yFract="0.00122275"
                           z3="4.22799"
                           zFract="0.19027858"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.29395"
                           xFract="0.74572867"
                           y3="4.20949"
                           yFract="0.49875474"
                           z3="8.64384"
                           zFract="0.3890117"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.01081"
                           xFract="0.00128081"
                           y3="8.43091"
                           yFract="0.99892299"
                           z3="6.44747"
                           zFract="0.29016517"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.36286"
                           xFract="0.75389336"
                           y3="8.42815"
                           yFract="0.99859597"
                           z3="4.1573"
                           zFract="0.18709721"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.28672"
                           xFract="0.50790521"
                           y3="4.21374"
                           yFract="0.49925829"
                           z3="6.37491"
                           zFract="0.28689964"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.01662"
                           xFract="0.00196919"
                           y3="2.07077"
                           yFract="0.2453519"
                           z3="8.48249"
                           zFract="0.38175023"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.24444"
                           xFract="0.50289573"
                           y3="6.32666"
                           yFract="0.74960427"
                           z3="4.2372"
                           zFract="0.19069307"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.09139"
                           xFract="0.24779502"
                           y3="6.33499"
                           yFract="0.75059123"
                           z3="6.37793"
                           zFract="0.28703555"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.00862"
                           xFract="0.00102133"
                           y3="6.35216"
                           yFract="0.75262559"
                           z3="8.50953"
                           zFract="0.38296715"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.39532"
                           xFract="0.75773934"
                           y3="2.08502"
                           yFract="0.24704028"
                           z3="6.37045"
                           zFract="0.28669892"/>
                     <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="0.04684"
                           xFract="0.00554976"
                           y3="2.17518"
                           yFract="0.25772275"
                           z3="6.33774"
                           zFract="0.28522682"/>
                     <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="2.13972"
                           xFract="0.25352133"
                           y3="0.0301"
                           yFract="0.00356635"
                           z3="6.29615"
                           zFract="0.28335509"/>
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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="8.37752"
                           xFract="0.99259716"
                           y3="0.14389"
                           yFract="0.01704858"
                           z3="4.15825"
                           zFract="0.18713996"/>
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                           xFract="0.99086493"
                           y3="-0.01136"
                           yFract="-0.00134597"
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                           zFract="0.38961836"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25309242"
                           y3="2.18559"
                           yFract="0.25895616"
                           z3="4.21479"
                           zFract="0.18968452"/>
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                           xFract="0.24933886"
                           y3="2.10018"
                           yFract="0.24883649"
                           z3="8.4714"
                           zFract="0.38125113"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50309123"
                           y3="2.08388"
                           yFract="0.24690521"
                           z3="6.32953"
                           zFract="0.28485734"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75481991"
                           y3="8.39702"
                           yFract="0.99490758"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.50986611"
                           y3="0.00774"
                           yFract="0.00091706"
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                           xFract="0.51133649"
                           y3="8.43813"
                           yFract="0.99977844"
                           z3="8.4158"
                           zFract="0.37874887"/>
                     <atom elementType="O"
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                           x3="6.3300"
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a41 a60" order="S"/>
                     <bond atomRefs2="a41 a75" 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>
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                           id="a1"
                           x3="0.03425"
                           xFract="0.00405806"
                           y3="4.21482"
                           yFract="0.49938626"
                           z3="10.19589"
                           zFract="0.45886094"/>
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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="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.36457"
                           xFract="0.75409597"
                           y3="8.42821"
                           yFract="0.99860308"
                           z3="8.53119"
                           zFract="0.38394194"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.37429"
                           xFract="0.75524763"
                           y3="4.19455"
                           yFract="0.4969846"
                           z3="4.24002"
                           zFract="0.19081998"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.19458"
                           xFract="0.26002133"
                           y3="4.21278"
                           yFract="0.49914455"
                           z3="8.47962"
                           zFract="0.38162106"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.37477"
                           xFract="0.7553045"
                           y3="6.32081"
                           yFract="0.74891114"
                           z3="6.37267"
                           zFract="0.28679883"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="8.43985"
                           xFract="0.99998223"
                           y3="2.1080"
                           yFract="0.24976303"
                           z3="4.19351"
                           zFract="0.18872682"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.08328"
                           xFract="0.24683412"
                           y3="-0.00192"
                           yFract="-0.00022749"
                           z3="8.42738"
                           zFract="0.37927003"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.12022"
                           xFract="0.2512109"
                           y3="2.10405"
                           yFract="0.24929502"
                           z3="6.34164"
                           zFract="0.28540234"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.27306"
                           xFract="0.50628673"
                           y3="8.42922"
                           yFract="0.99872275"
                           z3="6.32741"
                           zFract="0.28476193"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.24639"
                           xFract="0.50312678"
                           y3="2.07504"
                           yFract="0.24585782"
                           z3="8.40335"
                           zFract="0.37818857"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.23997"
                           xFract="0.50236611"
                           y3="2.12557"
                           yFract="0.25184479"
                           z3="4.22943"
                           zFract="0.19034338"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.25392"
                           xFract="0.50401896"
                           y3="6.35342"
                           yFract="0.75277488"
                           z3="8.42807"
                           zFract="0.37930108"/>
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                           id="a22"
                           x3="2.07486"
                           xFract="0.24583649"
                           y3="4.21164"
                           yFract="0.49900948"
                           z3="4.24335"
                           zFract="0.19096985"/>
                     <atom elementType="Cu"
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                           x3="0.00425"
                           xFract="0.00050355"
                           y3="6.32584"
                           yFract="0.74950711"
                           z3="4.22751"
                           zFract="0.19025698"/>
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                           id="a24"
                           x3="0.02662"
                           xFract="0.00315403"
                           y3="4.21582"
                           yFract="0.49950474"
                           z3="6.35244"
                           zFract="0.28588839"/>
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                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.07236"
                           xFract="0.24554028"
                           y3="0.01032"
                           yFract="0.00122275"
                           z3="4.22865"
                           zFract="0.19030828"/>
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                           id="a28"
                           x3="6.2940"
                           xFract="0.7457346"
                           y3="4.20974"
                           yFract="0.49878436"
                           z3="8.64548"
                           zFract="0.38908551"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.01052"
                           xFract="0.00124645"
                           y3="8.43042"
                           yFract="0.99886493"
                           z3="6.44783"
                           zFract="0.29018137"/>
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                           id="a30"
                           x3="6.36238"
                           xFract="0.75383649"
                           y3="8.42827"
                           yFract="0.99861019"
                           z3="4.15646"
                           zFract="0.18705941"/>
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                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a33"
                           x3="4.28688"
                           xFract="0.50792417"
                           y3="4.21374"
                           yFract="0.49925829"
                           z3="6.37556"
                           zFract="0.28692889"/>
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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="0.00202844"
                           y3="2.07006"
                           yFract="0.24526777"
                           z3="8.48375"
                           zFract="0.38180693"/>
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                           xFract="0.5028827"
                           y3="6.32672"
                           yFract="0.74961137"
                           z3="4.23677"
                           zFract="0.19067372"/>
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                           xFract="0.24784716"
                           y3="6.33462"
                           yFract="0.75054739"
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                           xFract="0.5000"
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                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="6.35245"
                           yFract="0.75265995"
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                           zFract="0.38305671"/>
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                           xFract="0.75773815"
                           y3="2.0843"
                           yFract="0.24695498"
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                           xFract="0.0000"
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                     <bond atomRefs2="a36 a43" order="S"/>
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                     <bond atomRefs2="a41 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.38">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="0.03114"
                           xFract="0.00368957"
                           y3="4.21482"
                           yFract="0.49938626"
                           z3="10.19747"
                           zFract="0.45893204"/>
                     <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"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.36258"
                           xFract="0.75386019"
                           y3="8.42749"
                           yFract="0.99851777"
                           z3="8.53749"
                           zFract="0.38422547"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3800"
                           xFract="0.75592417"
                           y3="4.19592"
                           yFract="0.49714692"
                           z3="4.24122"
                           zFract="0.19087399"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.19606"
                           xFract="0.26019668"
                           y3="4.2130"
                           yFract="0.49917062"
                           z3="8.47936"
                           zFract="0.38160936"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.37602"
                           xFract="0.75545261"
                           y3="6.32268"
                           yFract="0.7491327"
                           z3="6.37418"
                           zFract="0.28686679"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.00041"
                           xFract="0.00004858"
                           y3="2.1081"
                           yFract="0.24977488"
                           z3="4.19544"
                           zFract="0.18881368"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.08503"
                           xFract="0.24704147"
                           y3="-0.00228"
                           yFract="-0.00027014"
                           z3="8.42725"
                           zFract="0.37926418"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.12093"
                           xFract="0.25129502"
                           y3="2.10513"
                           yFract="0.24942299"
                           z3="6.34287"
                           zFract="0.2854577"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2759"
                           xFract="0.50662322"
                           y3="8.42943"
                           yFract="0.99874763"
                           z3="6.32659"
                           zFract="0.28472502"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.24682"
                           xFract="0.50317773"
                           y3="2.07421"
                           yFract="0.24575948"
                           z3="8.40678"
                           zFract="0.37834293"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.24014"
                           xFract="0.50238626"
                           y3="2.12604"
                           yFract="0.25190047"
                           z3="4.22785"
                           zFract="0.19027228"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.25488"
                           xFract="0.5041327"
                           y3="6.35447"
                           yFract="0.75289929"
                           z3="8.43194"
                           zFract="0.37947525"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.07527"
                           xFract="0.24588507"
                           y3="4.2125"
                           yFract="0.49911137"
                           z3="4.24732"
                           zFract="0.19114851"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00509"
                           xFract="0.00060308"
                           y3="6.32451"
                           yFract="0.74934953"
                           z3="4.23061"
                           zFract="0.19039649"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.02644"
                           xFract="0.0031327"
                           y3="4.2142"
                           yFract="0.4993128"
                           z3="6.3541"
                           zFract="0.2859631"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.07294"
                           xFract="0.245609"
                           y3="0.01037"
                           yFract="0.00122867"
                           z3="4.23045"
                           zFract="0.19038929"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.29336"
                           xFract="0.74565877"
                           y3="4.21017"
                           yFract="0.49883531"
                           z3="8.65102"
                           zFract="0.38933483"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00955"
                           xFract="0.00113152"
                           y3="8.42892"
                           yFract="0.9986872"
                           z3="6.4498"
                           zFract="0.29027003"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.36067"
                           xFract="0.75363389"
                           y3="8.42828"
                           yFract="0.99861137"
                           z3="4.15346"
                           zFract="0.18692439"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.28785"
                           xFract="0.5080391"
                           y3="4.21368"
                           yFract="0.49925118"
                           z3="6.37694"
                           zFract="0.286991"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.01852"
                           xFract="0.00219431"
                           y3="2.06801"
                           yFract="0.24502488"
                           z3="8.48809"
                           zFract="0.38200225"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.24428"
                           xFract="0.50287678"
                           y3="6.32636"
                           yFract="0.74956872"
                           z3="4.23549"
                           zFract="0.19061611"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.09303"
                           xFract="0.24798934"
                           y3="6.33369"
                           yFract="0.7504372"
                           z3="6.38061"
                           zFract="0.28715617"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.01007"
                           xFract="0.00119313"
                           y3="6.3530"
                           yFract="0.75272512"
                           z3="8.51839"
                           zFract="0.38336589"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3956"
                           xFract="0.75777251"
                           y3="2.08169"
                           yFract="0.24664573"
                           z3="6.3736"
                           zFract="0.28684068"/>
                     <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="0.04633"
                           xFract="0.00548934"
                           y3="2.17554"
                           yFract="0.2577654"
                           z3="6.34026"
                           zFract="0.28534023"/>
                     <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="2.14203"
                           xFract="0.25379502"
                           y3="0.02995"
                           yFract="0.00354858"
                           z3="6.29894"
                           zFract="0.28348065"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.37926"
                           xFract="0.99280332"
                           y3="0.14265"
                           yFract="0.01690166"
                           z3="4.16197"
                           zFract="0.18730738"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.35732"
                           xFract="0.99020379"
                           y3="-0.0110"
                           yFract="-0.00130332"
                           z3="8.65165"
                           zFract="0.38936319"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="2.13569"
                           xFract="0.25304384"
                           y3="2.18554"
                           yFract="0.25895024"
                           z3="4.21615"
                           zFract="0.18974572"/>
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                           xFract="0.24973815"
                           y3="2.09851"
                           yFract="0.24863863"
                           z3="8.47521"
                           zFract="0.38142259"/>
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                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a79" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a41 a61" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a60" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.40">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="0.02424"
                           xFract="0.00287204"
                           y3="4.21499"
                           yFract="0.4994064"
                           z3="10.19764"
                           zFract="0.45893969"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.35977"
                           xFract="0.75352725"
                           y3="8.42672"
                           yFract="0.99842654"
                           z3="8.54642"
                           zFract="0.38462736"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.37551"
                           xFract="0.75539218"
                           y3="4.19261"
                           yFract="0.49675474"
                           z3="4.24342"
                           zFract="0.190973"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.19928"
                           xFract="0.2605782"
                           y3="4.21319"
                           yFract="0.49919313"
                           z3="8.47884"
                           zFract="0.38158596"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.37655"
                           xFract="0.7555154"
                           y3="6.32255"
                           yFract="0.7491173"
                           z3="6.37871"
                           zFract="0.28707066"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.00068"
                           xFract="0.00008057"
                           y3="2.10694"
                           yFract="0.24963744"
                           z3="4.19701"
                           zFract="0.18888434"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.08917"
                           xFract="0.24753199"
                           y3="-0.00308"
                           yFract="-0.00036493"
                           z3="8.4275"
                           zFract="0.37927543"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.12283"
                           xFract="0.25152014"
                           y3="2.10455"
                           yFract="0.24935427"
                           z3="6.34585"
                           zFract="0.28559181"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.27952"
                           xFract="0.50705213"
                           y3="8.42963"
                           yFract="0.99877133"
                           z3="6.32417"
                           zFract="0.28461611"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.24838"
                           xFract="0.50336256"
                           y3="2.07573"
                           yFract="0.24593957"
                           z3="8.40999"
                           zFract="0.3784874"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.24147"
                           xFract="0.50254384"
                           y3="2.12686"
                           yFract="0.25199763"
                           z3="4.22909"
                           zFract="0.19032808"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.25704"
                           xFract="0.50438863"
                           y3="6.35335"
                           yFract="0.75276659"
                           z3="8.43478"
                           zFract="0.37960306"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.07778"
                           xFract="0.24618246"
                           y3="4.2121"
                           yFract="0.49906398"
                           z3="4.25304"
                           zFract="0.19140594"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00569"
                           xFract="0.00067417"
                           y3="6.32597"
                           yFract="0.74952251"
                           z3="4.23429"
                           zFract="0.19056211"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.02506"
                           xFract="0.00296919"
                           y3="4.21239"
                           yFract="0.49909834"
                           z3="6.35534"
                           zFract="0.2860189"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.07452"
                           xFract="0.24579621"
                           y3="0.01032"
                           yFract="0.00122275"
                           z3="4.23469"
                           zFract="0.19058011"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.29484"
                           xFract="0.74583412"
                           y3="4.21136"
                           yFract="0.4989763"
                           z3="8.66147"
                           zFract="0.38980513"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00813"
                           xFract="0.00096327"
                           y3="8.42563"
                           yFract="0.99829739"
                           z3="6.45121"
                           zFract="0.29033348"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.36084"
                           xFract="0.75365403"
                           y3="8.42912"
                           yFract="0.9987109"
                           z3="4.14879"
                           zFract="0.18671422"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.29052"
                           xFract="0.50835545"
                           y3="4.21359"
                           yFract="0.49924052"
                           z3="6.38013"
                           zFract="0.28713456"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.02127"
                           xFract="0.00252014"
                           y3="2.06548"
                           yFract="0.24472512"
                           z3="8.49475"
                           zFract="0.38230198"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.24387"
                           xFract="0.5028282"
                           y3="6.32549"
                           yFract="0.74946564"
                           z3="4.23562"
                           zFract="0.19062196"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.0959"
                           xFract="0.24832938"
                           y3="6.33286"
                           yFract="0.75033886"
                           z3="6.38562"
                           zFract="0.28738164"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.01134"
                           xFract="0.0013436"
                           y3="6.35348"
                           yFract="0.75278199"
                           z3="8.5288"
                           zFract="0.38383438"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.39479"
                           xFract="0.75767654"
                           y3="2.0785"
                           yFract="0.24626777"
                           z3="6.37877"
                           zFract="0.28707336"/>
                     <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="0.0462"
                           xFract="0.00547393"
                           y3="2.17655"
                           yFract="0.25788507"
                           z3="6.34159"
                           zFract="0.28540009"/>
                     <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="2.14411"
                           xFract="0.25404147"
                           y3="0.03046"
                           yFract="0.003609"
                           z3="6.30423"
                           zFract="0.28371872"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.38083"
                           xFract="0.99298934"
                           y3="0.14106"
                           yFract="0.01671327"
                           z3="4.16574"
                           zFract="0.18747705"/>
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                           id="a48"
                           x3="8.35156"
                           xFract="0.98952133"
                           y3="-0.01109"
                           yFract="-0.00131398"
                           z3="8.64582"
                           zFract="0.38910081"/>
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                           id="a49"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25297156"
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                           yFract="0.25901777"
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                           zFract="0.18978668"/>
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                           zFract="0.38165527"/>
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                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.50333768"
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                           zFract="0.28500315"/>
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                           y3="0.0000"
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                     <bond atomRefs2="a36 a43" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.41">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="0.02231"
                           xFract="0.00264336"
                           y3="4.21504"
                           yFract="0.49941232"
                           z3="10.19769"
                           zFract="0.45894194"/>
                     <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"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.35898"
                           xFract="0.75343365"
                           y3="8.42651"
                           yFract="0.99840166"
                           z3="8.54891"
                           zFract="0.38473942"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.37425"
                           xFract="0.75524289"
                           y3="4.19169"
                           yFract="0.49664573"
                           z3="4.24403"
                           zFract="0.19100045"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.20018"
                           xFract="0.26068483"
                           y3="4.21324"
                           yFract="0.49919905"
                           z3="8.47869"
                           zFract="0.38157921"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.37669"
                           xFract="0.75553199"
                           y3="6.32252"
                           yFract="0.74911374"
                           z3="6.37998"
                           zFract="0.28712781"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.00076"
                           xFract="0.00009005"
                           y3="2.10662"
                           yFract="0.24959953"
                           z3="4.19744"
                           zFract="0.18890369"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.09032"
                           xFract="0.24766825"
                           y3="-0.0033"
                           yFract="-0.000391"
                           z3="8.42757"
                           zFract="0.37927858"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.12336"
                           xFract="0.25158294"
                           y3="2.10438"
                           yFract="0.24933412"
                           z3="6.34668"
                           zFract="0.28562916"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.28053"
                           xFract="0.5071718"
                           y3="8.42969"
                           yFract="0.99877844"
                           z3="6.32349"
                           zFract="0.28458551"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.24882"
                           xFract="0.50341469"
                           y3="2.07615"
                           yFract="0.24598934"
                           z3="8.41088"
                           zFract="0.37852745"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.24184"
                           xFract="0.50258768"
                           y3="2.12709"
                           yFract="0.25202488"
                           z3="4.22944"
                           zFract="0.19034383"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.25764"
                           xFract="0.50445972"
                           y3="6.35303"
                           yFract="0.75272867"
                           z3="8.43558"
                           zFract="0.37963906"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.07848"
                           xFract="0.2462654"
                           y3="4.21199"
                           yFract="0.49905095"
                           z3="4.25463"
                           zFract="0.1914775"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00586"
                           xFract="0.00069431"
                           y3="6.32638"
                           yFract="0.74957109"
                           z3="4.23532"
                           zFract="0.19060846"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.02468"
                           xFract="0.00292417"
                           y3="4.21188"
                           yFract="0.49903791"
                           z3="6.35569"
                           zFract="0.28603465"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.07496"
                           xFract="0.24584834"
                           y3="0.0103"
                           yFract="0.00122038"
                           z3="4.23588"
                           zFract="0.19063366"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.29525"
                           xFract="0.7458827"
                           y3="4.21169"
                           yFract="0.4990154"
                           z3="8.66439"
                           zFract="0.38993654"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00774"
                           xFract="0.00091706"
                           y3="8.42471"
                           yFract="0.99818839"
                           z3="6.45161"
                           zFract="0.29035149"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.36089"
                           xFract="0.75365995"
                           y3="8.42935"
                           yFract="0.99873815"
                           z3="4.14749"
                           zFract="0.18665572"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.29127"
                           xFract="0.50844431"
                           y3="4.21356"
                           yFract="0.49923697"
                           z3="6.38102"
                           zFract="0.28717462"/>
                     <atom elementType="Zn"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a35"
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.02204"
                           xFract="0.00261137"
                           y3="2.06478"
                           yFract="0.24464218"
                           z3="8.4966"
                           zFract="0.38238524"/>
                     <atom elementType="Zn"
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                           x3="4.24376"
                           xFract="0.50281517"
                           y3="6.32525"
                           yFract="0.7494372"
                           z3="4.23566"
                           zFract="0.19062376"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.0967"
                           xFract="0.24842417"
                           y3="6.33262"
                           yFract="0.75031043"
                           z3="6.38701"
                           zFract="0.28744419"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="0.01169"
                           xFract="0.00138507"
                           y3="6.35362"
                           yFract="0.75279858"
                           z3="8.5317"
                           zFract="0.3839649"/>
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                           id="a41"
                           x3="6.39457"
                           xFract="0.75765047"
                           y3="2.0776"
                           yFract="0.24616114"
                           z3="6.38021"
                           zFract="0.28713816"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="0.04616"
                           xFract="0.00546919"
                           y3="2.17683"
                           yFract="0.25791825"
                           z3="6.34196"
                           zFract="0.28541674"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
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                     <bond atomRefs2="a20 a49" order="S"/>
                     <bond atomRefs2="a20 a76" order="S"/>
                     <bond atomRefs2="a21 a81" order="S"/>
                     <bond atomRefs2="a21 a73" order="S"/>
                     <bond atomRefs2="a21 a58" order="S"/>
                     <bond atomRefs2="a21 a78" order="S"/>
                     <bond atomRefs2="a21 a71" order="S"/>
                     <bond atomRefs2="a22 a70" order="S"/>
                     <bond atomRefs2="a22 a64" order="S"/>
                     <bond atomRefs2="a22 a65" order="S"/>
                     <bond atomRefs2="a22 a50" order="S"/>
                     <bond atomRefs2="a23 a70" order="S"/>
                     <bond atomRefs2="a23 a62" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a65" order="S"/>
                     <bond atomRefs2="a25 a79" order="S"/>
                     <bond atomRefs2="a25 a74" order="S"/>
                     <bond atomRefs2="a25 a72" order="S"/>
                     <bond atomRefs2="a26 a54" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a28 a78" order="S"/>
                     <bond atomRefs2="a30 a55" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a32 a54" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a56" order="S"/>
                     <bond atomRefs2="a32 a57" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a79" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a41 a61" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a60" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.43">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="0.01284"
                           xFract="0.00152133"
                           y3="4.21532"
                           yFract="0.4994455"
                           z3="10.19161"
                           zFract="0.45866832"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.35731"
                           xFract="0.75323578"
                           y3="8.42672"
                           yFract="0.99842654"
                           z3="8.55366"
                           zFract="0.3849532"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.37675"
                           xFract="0.7555391"
                           y3="4.1973"
                           yFract="0.49731043"
                           z3="4.24481"
                           zFract="0.19103555"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.20417"
                           xFract="0.26115758"
                           y3="4.21343"
                           yFract="0.49922156"
                           z3="8.47903"
                           zFract="0.38159451"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.37892"
                           xFract="0.75579621"
                           y3="6.31972"
                           yFract="0.74878199"
                           z3="6.38408"
                           zFract="0.28731233"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.00151"
                           xFract="0.00017891"
                           y3="2.10787"
                           yFract="0.24974763"
                           z3="4.19824"
                           zFract="0.18893969"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.09725"
                           xFract="0.24848934"
                           y3="-0.00434"
                           yFract="-0.00051422"
                           z3="8.42854"
                           zFract="0.37932223"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.12305"
                           xFract="0.25154621"
                           y3="2.1012"
                           yFract="0.24895735"
                           z3="6.34977"
                           zFract="0.28576823"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.28261"
                           xFract="0.50741825"
                           y3="8.42846"
                           yFract="0.9986327"
                           z3="6.32531"
                           zFract="0.28466742"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.25212"
                           xFract="0.50380569"
                           y3="2.07747"
                           yFract="0.24614573"
                           z3="8.41133"
                           zFract="0.3785477"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.24264"
                           xFract="0.50268246"
                           y3="2.12666"
                           yFract="0.25197393"
                           z3="4.23308"
                           zFract="0.19050765"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.25995"
                           xFract="0.50473341"
                           y3="6.35124"
                           yFract="0.75251659"
                           z3="8.43445"
                           zFract="0.37958821"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.08094"
                           xFract="0.24655687"
                           y3="4.21074"
                           yFract="0.49890284"
                           z3="4.25603"
                           zFract="0.1915405"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00555"
                           xFract="0.00065758"
                           y3="6.32854"
                           yFract="0.74982701"
                           z3="4.23717"
                           zFract="0.19069172"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.02531"
                           xFract="0.00299882"
                           y3="4.20992"
                           yFract="0.49880569"
                           z3="6.35601"
                           zFract="0.28604905"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.07601"
                           xFract="0.24597275"
                           y3="0.0102"
                           yFract="0.00120853"
                           z3="4.23946"
                           zFract="0.19079478"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.29619"
                           xFract="0.74599408"
                           y3="4.21253"
                           yFract="0.49911493"
                           z3="8.67535"
                           zFract="0.39042979"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00695"
                           xFract="0.00082346"
                           y3="8.42095"
                           yFract="0.99774289"
                           z3="6.45188"
                           zFract="0.29036364"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.36242"
                           xFract="0.75384123"
                           y3="8.42885"
                           yFract="0.99867891"
                           z3="4.14585"
                           zFract="0.18658191"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.29578"
                           xFract="0.50897867"
                           y3="4.21443"
                           yFract="0.49934005"
                           z3="6.38277"
                           zFract="0.28725338"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.02475"
                           xFract="0.00293246"
                           y3="2.06335"
                           yFract="0.24447275"
                           z3="8.49852"
                           zFract="0.38247165"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2442"
                           xFract="0.5028673"
                           y3="6.32528"
                           yFract="0.74944076"
                           z3="4.23834"
                           zFract="0.19074437"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.09783"
                           xFract="0.24855806"
                           y3="6.33327"
                           yFract="0.75038744"
                           z3="6.3933"
                           zFract="0.28772727"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.01281"
                           xFract="0.00151777"
                           y3="6.35448"
                           yFract="0.75290047"
                           z3="8.53604"
                           zFract="0.38416022"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.39649"
                           xFract="0.75787796"
                           y3="2.07549"
                           yFract="0.24591114"
                           z3="6.38753"
                           zFract="0.2874676"/>
                     <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="0.04708"
                           xFract="0.0055782"
                           y3="2.17902"
                           yFract="0.25817773"
                           z3="6.34249"
                           zFract="0.28544059"/>
                     <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="2.14498"
                           xFract="0.25414455"
                           y3="0.03163"
                           yFract="0.00374763"
                           z3="6.31307"
                           zFract="0.28411656"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.38347"
                           xFract="0.99330213"
                           y3="0.13921"
                           yFract="0.01649408"
                           z3="4.16744"
                           zFract="0.18755356"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.34655"
                           xFract="0.98892773"
                           y3="-0.01307"
                           yFract="-0.00154858"
                           z3="8.64191"
                           zFract="0.38892484"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25295498"
                           y3="2.1868"
                           yFract="0.25909953"
                           z3="4.21891"
                           zFract="0.18986994"/>
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                           xFract="0.2500"
                           y3="2.09723"
                           yFract="0.24848697"
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                           zFract="0.3820072"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.50360664"
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                           yFract="0.24654384"
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                           zFract="0.28507516"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.2500"
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                           xFract="0.75099526"
                           y3="2.27433"
                           yFract="0.26947038"
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                           xFract="0.75454858"
                           y3="1.95837"
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                           xFract="0.0000"
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                           yFract="0.73810427"
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                           zFract="0.2899874"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.07376"
                           xFract="0.24570616"
                           y3="4.17632"
                           yFract="0.49482464"
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                           xFract="0.0000"
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                           yFract="0.5000"
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                           xFract="-0.00834953"
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                           x3="2.1100"
                           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.44">
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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="0.00122867"
                           y3="4.21535"
                           yFract="0.49944905"
                           z3="10.19206"
                           zFract="0.45868857"/>
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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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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="6.35731"
                           xFract="0.75323578"
                           y3="8.42665"
                           yFract="0.99841825"
                           z3="8.55463"
                           zFract="0.38499685"/>
                     <atom elementType="Ni"
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                           xFract="0.75559953"
                           y3="4.19696"
                           yFract="0.49727014"
                           z3="4.24483"
                           zFract="0.19103645"/>
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                           xFract="0.2612737"
                           y3="4.21345"
                           yFract="0.49922393"
                           z3="8.4792"
                           zFract="0.38160216"/>
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                           id="a7"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           xFract="0.75589218"
                           y3="6.31914"
                           yFract="0.74871327"
                           z3="6.38514"
                           zFract="0.28736004"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.00155"
                           xFract="0.00018365"
                           y3="2.10797"
                           yFract="0.24975948"
                           z3="4.19846"
                           zFract="0.18894959"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.09914"
                           xFract="0.24871327"
                           y3="-0.00457"
                           yFract="-0.00054147"
                           z3="8.42914"
                           zFract="0.37934923"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.12287"
                           xFract="0.25152488"
                           y3="2.10054"
                           yFract="0.24887915"
                           z3="6.3506"
                           zFract="0.28580558"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.28313"
                           xFract="0.50747986"
                           y3="8.42816"
                           yFract="0.99859716"
                           z3="6.32596"
                           zFract="0.28469667"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.25294"
                           xFract="0.50390284"
                           y3="2.07765"
                           yFract="0.24616706"
                           z3="8.41146"
                           zFract="0.37855356"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.24293"
                           xFract="0.50271682"
                           y3="2.12648"
                           yFract="0.25195261"
                           z3="4.23389"
                           zFract="0.1905441"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           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="4.26054"
                           xFract="0.50480332"
                           y3="6.35087"
                           yFract="0.75247275"
                           z3="8.43438"
                           zFract="0.37958506"/>
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                           x3="2.08152"
                           xFract="0.24662559"
                           y3="4.21064"
                           yFract="0.498891"
                           z3="4.25608"
                           zFract="0.19154275"/>
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                           xFract="0.0006718"
                           y3="6.32907"
                           yFract="0.74988981"
                           z3="4.2375"
                           zFract="0.19070657"/>
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                           x3="0.02587"
                           xFract="0.00306517"
                           y3="4.2095"
                           yFract="0.49875592"
                           z3="6.35612"
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.07615"
                           xFract="0.24598934"
                           y3="0.01014"
                           yFract="0.00120142"
                           z3="4.24014"
                           zFract="0.19082538"/>
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                           id="a28"
                           x3="6.29594"
                           xFract="0.74596445"
                           y3="4.21272"
                           yFract="0.49913744"
                           z3="8.67821"
                           zFract="0.39055851"/>
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                           id="a29"
                           x3="0.00681"
                           xFract="0.00080687"
                           y3="8.42006"
                           yFract="0.99763744"
                           z3="6.45198"
                           zFract="0.29036814"/>
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                           x3="6.36258"
                           xFract="0.75386019"
                           y3="8.42864"
                           yFract="0.99865403"
                           z3="4.14562"
                           zFract="0.18657156"/>
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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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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.29697"
                           xFract="0.50911967"
                           y3="4.21451"
                           yFract="0.49934953"
                           z3="6.38294"
                           zFract="0.28726103"/>
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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="0.00300829"
                           y3="2.06289"
                           yFract="0.24441825"
                           z3="8.49859"
                           zFract="0.3824748"/>
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                           xFract="0.50287441"
                           y3="6.32538"
                           yFract="0.74945261"
                           z3="4.23905"
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                     <bond atomRefs2="a21 a71" order="S"/>
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                     <bond atomRefs2="a30 a55" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
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                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
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                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a79" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a41 a61" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a60" order="S"/>
                     <bond atomRefs2="a41 a75" 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.46">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="0.00559"
                           xFract="0.00066232"
                           y3="4.21544"
                           yFract="0.49945972"
                           z3="10.19031"
                           zFract="0.45860981"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.35772"
                           xFract="0.75328436"
                           y3="8.42636"
                           yFract="0.99838389"
                           z3="8.55621"
                           zFract="0.38506796"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.37774"
                           xFract="0.7556564"
                           y3="4.19479"
                           yFract="0.49701303"
                           z3="4.24478"
                           zFract="0.1910342"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.20686"
                           xFract="0.2614763"
                           y3="4.21343"
                           yFract="0.49922156"
                           z3="8.47954"
                           zFract="0.38161746"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.38131"
                           xFract="0.75607938"
                           y3="6.31832"
                           yFract="0.74861611"
                           z3="6.38697"
                           zFract="0.28744239"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.00151"
                           xFract="0.00017891"
                           y3="2.10788"
                           yFract="0.24974882"
                           z3="4.19887"
                           zFract="0.18896805"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.10257"
                           xFract="0.24911967"
                           y3="-0.00496"
                           yFract="-0.00058768"
                           z3="8.43063"
                           zFract="0.37941629"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.12252"
                           xFract="0.25148341"
                           y3="2.09966"
                           yFract="0.24877488"
                           z3="6.35205"
                           zFract="0.28587084"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.28406"
                           xFract="0.50759005"
                           y3="8.42769"
                           yFract="0.99854147"
                           z3="6.32719"
                           zFract="0.28475203"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.25429"
                           xFract="0.5040628"
                           y3="2.07779"
                           yFract="0.24618365"
                           z3="8.41183"
                           zFract="0.37857021"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.24351"
                           xFract="0.50278555"
                           y3="2.12611"
                           yFract="0.25190877"
                           z3="4.23508"
                           zFract="0.19059766"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.26157"
                           xFract="0.50492536"
                           y3="6.35036"
                           yFract="0.75241232"
                           z3="8.43469"
                           zFract="0.37959901"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.08247"
                           xFract="0.24673815"
                           y3="4.2107"
                           yFract="0.4988981"
                           z3="4.25593"
                           zFract="0.191536"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00608"
                           xFract="0.00072038"
                           y3="6.32992"
                           yFract="0.74999052"
                           z3="4.23792"
                           zFract="0.19072547"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.02723"
                           xFract="0.0032263"
                           y3="4.20888"
                           yFract="0.49868246"
                           z3="6.35633"
                           zFract="0.28606346"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.07628"
                           xFract="0.24600474"
                           y3="0.0100"
                           yFract="0.00118483"
                           z3="4.24107"
                           zFract="0.19086724"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.29479"
                           xFract="0.7458282"
                           y3="4.21301"
                           yFract="0.4991718"
                           z3="8.68331"
                           zFract="0.39078803"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00665"
                           xFract="0.00078791"
                           y3="8.41864"
                           yFract="0.99746919"
                           z3="6.45223"
                           zFract="0.29037939"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.36259"
                           xFract="0.75386137"
                           y3="8.42821"
                           yFract="0.99860308"
                           z3="4.14538"
                           zFract="0.18656076"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.29905"
                           xFract="0.50936611"
                           y3="4.21443"
                           yFract="0.49934005"
                           z3="6.38302"
                           zFract="0.28726463"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.02641"
                           xFract="0.00312915"
                           y3="2.06193"
                           yFract="0.2443045"
                           z3="8.49833"
                           zFract="0.3824631"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.24433"
                           xFract="0.5028827"
                           y3="6.32563"
                           yFract="0.74948223"
                           z3="4.24022"
                           zFract="0.19082898"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.09773"
                           xFract="0.24854621"
                           y3="6.33323"
                           yFract="0.7503827"
                           z3="6.39687"
                           zFract="0.28788794"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.01358"
                           xFract="0.001609"
                           y3="6.35531"
                           yFract="0.75299882"
                           z3="8.53742"
                           zFract="0.38422232"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.39899"
                           xFract="0.75817417"
                           y3="2.07456"
                           yFract="0.24580095"
                           z3="6.39192"
                           zFract="0.28766517"/>
                     <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="0.04799"
                           xFract="0.00568602"
                           y3="2.18034"
                           yFract="0.25833412"
                           z3="6.34301"
                           zFract="0.285464"/>
                     <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="2.14477"
                           xFract="0.25411967"
                           y3="0.03156"
                           yFract="0.00373934"
                           z3="6.31852"
                           zFract="0.28436184"/>
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                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.38619"
                           xFract="0.99362441"
                           y3="0.1391"
                           yFract="0.01648104"
                           z3="4.16702"
                           zFract="0.18753465"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.34533"
                           xFract="0.98878318"
                           y3="-0.01417"
                           yFract="-0.00167891"
                           z3="8.64163"
                           zFract="0.38891224"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25294431"
                           y3="2.18666"
                           yFract="0.25908294"
                           z3="4.22065"
                           zFract="0.18994824"/>
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                           xFract="0.24990166"
                           y3="2.09866"
                           yFract="0.2486564"
                           z3="8.49257"
                           zFract="0.38220387"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.25183"
                           xFract="0.50377133"
                           y3="2.07899"
                           yFract="0.24632583"
                           z3="6.33617"
                           zFract="0.28515617"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75564929"
                           y3="8.38951"
                           yFract="0.99401777"
                           z3="6.11184"
                           zFract="0.27506031"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50846919"
                           y3="0.00923"
                           yFract="0.0010936"
                           z3="4.24878"
                           zFract="0.19121422"/>
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                           xFract="0.51245972"
                           y3="8.43836"
                           yFract="0.99980569"
                           z3="8.42178"
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                     <atom elementType="O"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.33952"
                           xFract="0.75112796"
                           y3="2.2747"
                           yFract="0.26951422"
                           z3="4.17512"
                           zFract="0.18789919"/>
                     <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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               <molecule id="calculation.position.48">
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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="2.09872"
                           yFract="0.24866351"
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                           zFract="0.2859865"/>
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                           y3="8.42694"
                           yFract="0.99845261"
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                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
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                     <bond atomRefs2="a41 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.49">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="-0.01013"
                           xFract="-0.00120024"
                           y3="4.21581"
                           yFract="0.49950355"
                           z3="10.1786"
                           zFract="0.45808281"/>
                     <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="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.35985"
                           xFract="0.75353673"
                           y3="8.42533"
                           yFract="0.99826185"
                           z3="8.5610"
                           zFract="0.38528353"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.37605"
                           xFract="0.75545616"
                           y3="4.19444"
                           yFract="0.49697156"
                           z3="4.24593"
                           zFract="0.19108596"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.21194"
                           xFract="0.2620782"
                           y3="4.21288"
                           yFract="0.4991564"
                           z3="8.48074"
                           zFract="0.38167147"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.38457"
                           xFract="0.75646564"
                           y3="6.3168"
                           yFract="0.74843602"
                           z3="6.39135"
                           zFract="0.28763951"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.00205"
                           xFract="0.00024289"
                           y3="2.10708"
                           yFract="0.24965403"
                           z3="4.2001"
                           zFract="0.1890234"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.11281"
                           xFract="0.25033294"
                           y3="-0.00589"
                           yFract="-0.00069787"
                           z3="8.43784"
                           zFract="0.37974077"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.12322"
                           xFract="0.25156635"
                           y3="2.09903"
                           yFract="0.24870024"
                           z3="6.35572"
                           zFract="0.286036"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.28653"
                           xFract="0.5078827"
                           y3="8.42671"
                           yFract="0.99842536"
                           z3="6.3305"
                           zFract="0.28490099"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.25706"
                           xFract="0.504391"
                           y3="2.07728"
                           yFract="0.24612322"
                           z3="8.41521"
                           zFract="0.37872232"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.24441"
                           xFract="0.50289218"
                           y3="2.12469"
                           yFract="0.25174052"
                           z3="4.23701"
                           zFract="0.19068452"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.26405"
                           xFract="0.50521919"
                           y3="6.3501"
                           yFract="0.75238152"
                           z3="8.43964"
                           zFract="0.37982178"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.08463"
                           xFract="0.24699408"
                           y3="4.21171"
                           yFract="0.49901777"
                           z3="4.25529"
                           zFract="0.1915072"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00732"
                           xFract="0.0008673"
                           y3="6.33097"
                           yFract="0.75011493"
                           z3="4.23812"
                           zFract="0.19073447"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.03209"
                           xFract="0.00380213"
                           y3="4.20752"
                           yFract="0.49852133"
                           z3="6.35697"
                           zFract="0.28609226"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.0763"
                           xFract="0.24600711"
                           y3="0.00962"
                           yFract="0.00113981"
                           z3="4.2429"
                           zFract="0.19094959"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.28717"
                           xFract="0.74492536"
                           y3="4.21339"
                           yFract="0.49921682"
                           z3="8.69846"
                           zFract="0.39146985"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00707"
                           xFract="0.00083768"
                           y3="8.41576"
                           yFract="0.99712796"
                           z3="6.45368"
                           zFract="0.29044464"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.36176"
                           xFract="0.75376303"
                           y3="8.42633"
                           yFract="0.99838033"
                           z3="4.14567"
                           zFract="0.18657381"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.30401"
                           xFract="0.50995379"
                           y3="4.21294"
                           yFract="0.49916351"
                           z3="6.38339"
                           zFract="0.28728128"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.02825"
                           xFract="0.00334716"
                           y3="2.05821"
                           yFract="0.24386374"
                           z3="8.49668"
                           zFract="0.38238884"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.24518"
                           xFract="0.50298341"
                           y3="6.32633"
                           yFract="0.74956517"
                           z3="4.24268"
                           zFract="0.19093969"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.0975"
                           xFract="0.24851896"
                           y3="6.33102"
                           yFract="0.75012085"
                           z3="6.40088"
                           zFract="0.28806841"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.01561"
                           xFract="0.00184953"
                           y3="6.35677"
                           yFract="0.7531718"
                           z3="8.53881"
                           zFract="0.38428488"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.40406"
                           xFract="0.75877488"
                           y3="2.07366"
                           yFract="0.24569431"
                           z3="6.39804"
                           zFract="0.28794059"/>
                     <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="0.04975"
                           xFract="0.00589455"
                           y3="2.18143"
                           yFract="0.25846327"
                           z3="6.34391"
                           zFract="0.2855045"/>
                     <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="2.14384"
                           xFract="0.25400948"
                           y3="0.02942"
                           yFract="0.00348578"
                           z3="6.32781"
                           zFract="0.28477993"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
                           x3="8.39242"
                           xFract="0.99436256"
                           y3="0.13977"
                           yFract="0.01656043"
                           z3="4.16596"
                           zFract="0.18748695"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.34632"
                           xFract="0.98890047"
                           y3="-0.01511"
                           yFract="-0.00179028"
                           z3="8.64361"
                           zFract="0.38900135"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           xFract="0.25290877"
                           y3="2.18569"
                           yFract="0.25896801"
                           z3="4.22422"
                           zFract="0.19010891"/>
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                           x3="2.10913"
                           xFract="0.24989692"
                           y3="2.10277"
                           yFract="0.24914336"
                           z3="8.49948"
                           zFract="0.38251485"/>
                     <atom elementType="O"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a79" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a41 a61" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a60" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.51">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="-0.00903"
                           xFract="-0.00106991"
                           y3="4.21576"
                           yFract="0.49949763"
                           z3="10.18044"
                           zFract="0.45816562"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.35969"
                           xFract="0.75351777"
                           y3="8.42542"
                           yFract="0.99827251"
                           z3="8.56067"
                           zFract="0.38526868"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.37639"
                           xFract="0.75549645"
                           y3="4.19384"
                           yFract="0.49690047"
                           z3="4.24579"
                           zFract="0.19107966"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.21165"
                           xFract="0.26204384"
                           y3="4.21292"
                           yFract="0.49916114"
                           z3="8.48067"
                           zFract="0.38166832"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.38439"
                           xFract="0.75644431"
                           y3="6.31686"
                           yFract="0.74844313"
                           z3="6.39113"
                           zFract="0.28762961"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.00196"
                           xFract="0.00023223"
                           y3="2.10719"
                           yFract="0.24966706"
                           z3="4.20001"
                           zFract="0.18901935"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.11215"
                           xFract="0.25025474"
                           y3="-0.00584"
                           yFract="-0.00069194"
                           z3="8.43733"
                           zFract="0.37971782"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.12315"
                           xFract="0.25155806"
                           y3="2.09898"
                           yFract="0.24869431"
                           z3="6.35552"
                           zFract="0.286027"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.28635"
                           xFract="0.50786137"
                           y3="8.42676"
                           yFract="0.99843128"
                           z3="6.33034"
                           zFract="0.28489379"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.25691"
                           xFract="0.50437322"
                           y3="2.07732"
                           yFract="0.24612796"
                           z3="8.41495"
                           zFract="0.37871062"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2444"
                           xFract="0.502891"
                           y3="2.12478"
                           yFract="0.25175118"
                           z3="4.23695"
                           zFract="0.19068182"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2639"
                           xFract="0.50520142"
                           y3="6.35008"
                           yFract="0.75237915"
                           z3="8.43921"
                           zFract="0.37980243"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.0845"
                           xFract="0.24697867"
                           y3="4.21159"
                           yFract="0.49900355"
                           z3="4.25535"
                           zFract="0.1915099"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00724"
                           xFract="0.00085782"
                           y3="6.33094"
                           yFract="0.75011137"
                           z3="4.23813"
                           zFract="0.19073492"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.03175"
                           xFract="0.00376185"
                           y3="4.20757"
                           yFract="0.49852725"
                           z3="6.35692"
                           zFract="0.28609001"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.07632"
                           xFract="0.24600948"
                           y3="0.00963"
                           yFract="0.001141"
                           z3="4.24284"
                           zFract="0.19094689"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.28782"
                           xFract="0.74500237"
                           y3="4.21337"
                           yFract="0.49921445"
                           z3="8.6975"
                           zFract="0.39142664"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00704"
                           xFract="0.00083412"
                           y3="8.41592"
                           yFract="0.99714692"
                           z3="6.45357"
                           zFract="0.29043969"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.36187"
                           xFract="0.75377607"
                           y3="8.42648"
                           yFract="0.9983981"
                           z3="4.14568"
                           zFract="0.18657426"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.30373"
                           xFract="0.50992062"
                           y3="4.21307"
                           yFract="0.49917891"
                           z3="6.3834"
                           zFract="0.28728173"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.02817"
                           xFract="0.00333768"
                           y3="2.0585"
                           yFract="0.2438981"
                           z3="8.49683"
                           zFract="0.38239559"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.24509"
                           xFract="0.50297275"
                           y3="6.32629"
                           yFract="0.74956043"
                           z3="4.24256"
                           zFract="0.19093429"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.09755"
                           xFract="0.24852488"
                           y3="6.33122"
                           yFract="0.75014455"
                           z3="6.40068"
                           zFract="0.28805941"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.01548"
                           xFract="0.00183412"
                           y3="6.35666"
                           yFract="0.75315877"
                           z3="8.53874"
                           zFract="0.38428173"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.4037"
                           xFract="0.75873223"
                           y3="2.07371"
                           yFract="0.24570024"
                           z3="6.39764"
                           zFract="0.28792259"/>
                     <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="0.04967"
                           xFract="0.00588507"
                           y3="2.18138"
                           yFract="0.25845735"
                           z3="6.34387"
                           zFract="0.2855027"/>
                     <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="2.1439"
                           xFract="0.25401659"
                           y3="0.02963"
                           yFract="0.00351066"
                           z3="6.32721"
                           zFract="0.28475293"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
                           x3="8.39197"
                           xFract="0.99430924"
                           y3="0.13969"
                           yFract="0.01655095"
                           z3="4.16605"
                           zFract="0.187491"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.3462"
                           xFract="0.98888626"
                           y3="-0.01511"
                           yFract="-0.00179028"
                           z3="8.64345"
                           zFract="0.38899415"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25291351"
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                           yFract="0.25898104"
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                           xFract="0.24989218"
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                           zFract="0.28537309"/>
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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.52">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="-0.01239"
                           xFract="-0.00146801"
                           y3="4.21577"
                           yFract="0.49949882"
                           z3="10.18029"
                           zFract="0.45815887"/>
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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"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.36017"
                           xFract="0.75357464"
                           y3="8.42529"
                           yFract="0.99825711"
                           z3="8.56178"
                           zFract="0.38531863"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.37575"
                           xFract="0.75542062"
                           y3="4.19543"
                           yFract="0.49708886"
                           z3="4.24641"
                           zFract="0.19110756"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.21286"
                           xFract="0.2621872"
                           y3="4.21261"
                           yFract="0.49912441"
                           z3="8.48099"
                           zFract="0.38168272"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.38445"
                           xFract="0.75645142"
                           y3="6.31668"
                           yFract="0.7484218"
                           z3="6.39184"
                           zFract="0.28766157"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.00227"
                           xFract="0.00026896"
                           y3="2.10719"
                           yFract="0.24966706"
                           z3="4.20022"
                           zFract="0.1890288"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1143"
                           xFract="0.25050948"
                           y3="-0.00599"
                           yFract="-0.00070972"
                           z3="8.43956"
                           zFract="0.37981818"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.12397"
                           xFract="0.25165521"
                           y3="2.09917"
                           yFract="0.24871682"
                           z3="6.35617"
                           zFract="0.28605626"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.28668"
                           xFract="0.50790047"
                           y3="8.42663"
                           yFract="0.99841588"
                           z3="6.33103"
                           zFract="0.28492484"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.25715"
                           xFract="0.50440166"
                           y3="2.07698"
                           yFract="0.24608768"
                           z3="8.41636"
                           zFract="0.37877408"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.24435"
                           xFract="0.50288507"
                           y3="2.12438"
                           yFract="0.25170379"
                           z3="4.23706"
                           zFract="0.19068677"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.26423"
                           xFract="0.50524052"
                           y3="6.35034"
                           yFract="0.75240995"
                           z3="8.44126"
                           zFract="0.37989469"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.08476"
                           xFract="0.24700948"
                           y3="4.21183"
                           yFract="0.49903199"
                           z3="4.25533"
                           zFract="0.191509"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00737"
                           xFract="0.00087322"
                           y3="6.33072"
                           yFract="0.75008531"
                           z3="4.23794"
                           zFract="0.19072637"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.03279"
                           xFract="0.00388507"
                           y3="4.20728"
                           yFract="0.49849289"
                           z3="6.35701"
                           zFract="0.28609406"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.07632"
                           xFract="0.24600948"
                           y3="0.00955"
                           yFract="0.00113152"
                           z3="4.24319"
                           zFract="0.19096265"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.28543"
                           xFract="0.74471919"
                           y3="4.21328"
                           yFract="0.49920379"
                           z3="8.70072"
                           zFract="0.39157156"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00744"
                           xFract="0.00088152"
                           y3="8.41568"
                           yFract="0.99711848"
                           z3="6.45409"
                           zFract="0.2904631"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.36173"
                           xFract="0.75375948"
                           y3="8.42599"
                           yFract="0.99834005"
                           z3="4.14614"
                           zFract="0.18659496"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.30442"
                           xFract="0.51000237"
                           y3="4.21248"
                           yFract="0.499109"
                           z3="6.38378"
                           zFract="0.28729883"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.02829"
                           xFract="0.0033519"
                           y3="2.05764"
                           yFract="0.24379621"
                           z3="8.49649"
                           zFract="0.38238029"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.24543"
                           xFract="0.50301303"
                           y3="6.32639"
                           yFract="0.74957227"
                           z3="4.24286"
                           zFract="0.19094779"/>
                     <atom elementType="Zn"
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                           x3="2.0978"
                           xFract="0.2485545"
                           y3="6.33031"
                           yFract="0.75003673"
                           z3="6.40091"
                           zFract="0.28806976"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="0.01611"
                           xFract="0.00190877"
                           y3="6.3568"
                           yFract="0.75317536"
                           z3="8.53902"
                           zFract="0.38429433"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.4045"
                           xFract="0.75882701"
                           y3="2.07371"
                           yFract="0.24570024"
                           z3="6.39835"
                           zFract="0.28795455"/>
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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="0.05007"
                           xFract="0.00593246"
                           y3="2.18123"
                           yFract="0.25843957"
                           z3="6.34403"
                           zFract="0.2855099"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
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                     <bond atomRefs2="a20 a69" order="S"/>
                     <bond atomRefs2="a20 a64" order="S"/>
                     <bond atomRefs2="a20 a66" order="S"/>
                     <bond atomRefs2="a20 a49" order="S"/>
                     <bond atomRefs2="a20 a76" order="S"/>
                     <bond atomRefs2="a21 a81" order="S"/>
                     <bond atomRefs2="a21 a73" order="S"/>
                     <bond atomRefs2="a21 a58" order="S"/>
                     <bond atomRefs2="a21 a78" order="S"/>
                     <bond atomRefs2="a21 a71" order="S"/>
                     <bond atomRefs2="a22 a70" order="S"/>
                     <bond atomRefs2="a22 a64" order="S"/>
                     <bond atomRefs2="a22 a65" order="S"/>
                     <bond atomRefs2="a22 a50" order="S"/>
                     <bond atomRefs2="a23 a62" order="S"/>
                     <bond atomRefs2="a23 a70" order="S"/>
                     <bond atomRefs2="a24 a63" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a65" order="S"/>
                     <bond atomRefs2="a25 a74" order="S"/>
                     <bond atomRefs2="a25 a79" order="S"/>
                     <bond atomRefs2="a25 a72" order="S"/>
                     <bond atomRefs2="a26 a54" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a28 a78" order="S"/>
                     <bond atomRefs2="a30 a55" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a32 a54" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a56" order="S"/>
                     <bond atomRefs2="a32 a57" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a79" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a41 a61" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a60" order="S"/>
                     <bond atomRefs2="a41 a75" 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.54">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="-0.01388"
                           xFract="-0.00164455"
                           y3="4.21577"
                           yFract="0.49949882"
                           z3="10.18001"
                           zFract="0.45814626"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.36031"
                           xFract="0.75359123"
                           y3="8.42528"
                           yFract="0.99825592"
                           z3="8.56221"
                           zFract="0.38533798"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.37585"
                           xFract="0.75543246"
                           y3="4.1953"
                           yFract="0.49707346"
                           z3="4.24661"
                           zFract="0.19111656"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.21346"
                           xFract="0.26225829"
                           y3="4.21246"
                           yFract="0.49910664"
                           z3="8.48114"
                           zFract="0.38168947"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.38436"
                           xFract="0.75644076"
                           y3="6.31657"
                           yFract="0.74840877"
                           z3="6.39217"
                           zFract="0.28767642"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.00235"
                           xFract="0.00027844"
                           y3="2.10734"
                           yFract="0.24968483"
                           z3="4.20026"
                           zFract="0.1890306"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.11511"
                           xFract="0.25060545"
                           y3="-0.00606"
                           yFract="-0.00071801"
                           z3="8.44052"
                           zFract="0.37986139"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.12439"
                           xFract="0.25170498"
                           y3="2.09914"
                           yFract="0.24871327"
                           z3="6.35643"
                           zFract="0.28606796"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.28672"
                           xFract="0.50790521"
                           y3="8.42656"
                           yFract="0.99840758"
                           z3="6.33142"
                           zFract="0.28494239"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.25722"
                           xFract="0.50440995"
                           y3="2.07681"
                           yFract="0.24606754"
                           z3="8.41704"
                           zFract="0.37880468"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.24436"
                           xFract="0.50288626"
                           y3="2.1242"
                           yFract="0.25168246"
                           z3="4.23714"
                           zFract="0.19069037"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.26433"
                           xFract="0.50525237"
                           y3="6.35048"
                           yFract="0.75242654"
                           z3="8.44216"
                           zFract="0.37993519"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.08482"
                           xFract="0.24701659"
                           y3="4.21184"
                           yFract="0.49903318"
                           z3="4.25538"
                           zFract="0.19151125"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0074"
                           xFract="0.00087678"
                           y3="6.33055"
                           yFract="0.75006517"
                           z3="4.23785"
                           zFract="0.19072232"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.03317"
                           xFract="0.00393009"
                           y3="4.20708"
                           yFract="0.49846919"
                           z3="6.35703"
                           zFract="0.28609496"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.07634"
                           xFract="0.24601185"
                           y3="0.0095"
                           yFract="0.00112559"
                           z3="4.24343"
                           zFract="0.19097345"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.28449"
                           xFract="0.74460782"
                           y3="4.2132"
                           yFract="0.49919431"
                           z3="8.70209"
                           zFract="0.39163321"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0077"
                           xFract="0.00091232"
                           y3="8.41562"
                           yFract="0.99711137"
                           z3="6.45434"
                           zFract="0.29047435"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.36181"
                           xFract="0.75376896"
                           y3="8.42582"
                           yFract="0.99831991"
                           z3="4.14652"
                           zFract="0.18661206"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.30468"
                           xFract="0.51003318"
                           y3="4.21222"
                           yFract="0.4990782"
                           z3="6.38409"
                           zFract="0.28731278"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.02833"
                           xFract="0.00335664"
                           y3="2.05734"
                           yFract="0.24376066"
                           z3="8.49642"
                           zFract="0.38237714"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.24554"
                           xFract="0.50302607"
                           y3="6.32643"
                           yFract="0.74957701"
                           z3="4.24301"
                           zFract="0.19095455"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.09804"
                           xFract="0.24858294"
                           y3="6.32993"
                           yFract="0.74999171"
                           z3="6.40092"
                           zFract="0.28807021"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.01641"
                           xFract="0.00194431"
                           y3="6.35681"
                           yFract="0.75317654"
                           z3="8.53913"
                           zFract="0.38429928"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.40468"
                           xFract="0.75884834"
                           y3="2.07377"
                           yFract="0.24570735"
                           z3="6.39847"
                           zFract="0.28795995"/>
                     <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="0.05037"
                           xFract="0.00596801"
                           y3="2.18112"
                           yFract="0.25842654"
                           z3="6.34409"
                           zFract="0.2855126"/>
                     <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="2.14339"
                           xFract="0.25395616"
                           y3="0.02856"
                           yFract="0.00338389"
                           z3="6.32928"
                           zFract="0.28484608"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.39369"
                           xFract="0.99451303"
                           y3="0.13982"
                           yFract="0.01656635"
                           z3="4.16606"
                           zFract="0.18749145"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.3478"
                           xFract="0.98907583"
                           y3="-0.01524"
                           yFract="-0.00180569"
                           z3="8.64493"
                           zFract="0.38906076"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25291351"
                           y3="2.18561"
                           yFract="0.25895853"
                           z3="4.22468"
                           zFract="0.19012961"/>
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                           xFract="0.24997986"
                           y3="2.10385"
                           yFract="0.24927133"
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                           zFract="0.38255491"/>
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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="0.50405924"
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                           yFract="0.24609834"
                           z3="6.34279"
                           zFract="0.2854541"/>
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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="0.75593128"
                           y3="8.38883"
                           yFract="0.9939372"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.99984953"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
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                           xFract="0.75139218"
                           y3="2.27044"
                           yFract="0.26900948"
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                           zFract="0.18779703"/>
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                           xFract="0.75497275"
                           y3="1.95128"
                           yFract="0.23119431"
                           z3="8.52384"
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="0.00083057"
                           y3="6.21853"
                           yFract="0.73679265"
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                           zFract="0.29036274"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.08351"
                           xFract="0.24686137"
                           y3="4.17088"
                           yFract="0.49418009"
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                           zFract="0.28940999"/>
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                           xFract="0.0000"
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                           yFract="0.5000"
                           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"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
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               <molecule id="calculation.position.55">
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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="-0.00188033"
                           y3="4.21577"
                           yFract="0.49949882"
                           z3="10.17929"
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
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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="6.3604"
                           xFract="0.7536019"
                           y3="8.42536"
                           yFract="0.9982654"
                           z3="8.56269"
                           zFract="0.38535959"/>
                     <atom elementType="Ni"
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                           xFract="0.75552251"
                           y3="4.19374"
                           yFract="0.49688863"
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                           xFract="0.26236611"
                           y3="4.21224"
                           yFract="0.49908057"
                           z3="8.48134"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                           xFract="0.75640403"
                           y3="6.31639"
                           yFract="0.74838744"
                           z3="6.39265"
                           zFract="0.28769802"/>
                     <atom elementType="Ni"
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                           xFract="0.00027725"
                           y3="2.1078"
                           yFract="0.24973934"
                           z3="4.20021"
                           zFract="0.18902835"/>
                     <atom elementType="Ni"
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                           x3="2.11595"
                           xFract="0.25070498"
                           y3="-0.00617"
                           yFract="-0.00073104"
                           z3="8.44176"
                           zFract="0.37991719"/>
                     <atom elementType="Ni"
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                           x3="2.12504"
                           xFract="0.25178199"
                           y3="2.09891"
                           yFract="0.24868602"
                           z3="6.35671"
                           zFract="0.28608056"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.28658"
                           xFract="0.50788863"
                           y3="8.42643"
                           yFract="0.99839218"
                           z3="6.33209"
                           zFract="0.28497255"/>
                     <atom elementType="Mg"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           y3="2.07652"
                           yFract="0.24603318"
                           z3="8.41805"
                           zFract="0.37885014"/>
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                           x3="4.24442"
                           xFract="0.50289336"
                           y3="2.12395"
                           yFract="0.25165284"
                           z3="4.23728"
                           zFract="0.19069667"/>
                     <atom elementType="Mg"
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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="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50525829"
                           y3="6.3507"
                           yFract="0.75245261"
                           z3="8.44335"
                           zFract="0.37998875"/>
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                           x3="2.08483"
                           xFract="0.24701777"
                           y3="4.2117"
                           yFract="0.49901659"
                           z3="4.25556"
                           zFract="0.19151935"/>
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                           xFract="0.00087322"
                           y3="6.33022"
                           yFract="0.75002607"
                           z3="4.23773"
                           zFract="0.19071692"/>
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                           y3="4.2067"
                           yFract="0.49842417"
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                           y3="6.3300"
                           yFract="0.7500"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24602133"
                           y3="0.00941"
                           yFract="0.00111493"
                           z3="4.2439"
                           zFract="0.1909946"/>
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                           xFract="0.7444846"
                           y3="4.21304"
                           yFract="0.49917536"
                           z3="8.70384"
                           zFract="0.39171197"/>
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                           x3="0.0082"
                           xFract="0.00097156"
                           y3="8.41563"
                           yFract="0.99711256"
                           z3="6.45473"
                           zFract="0.2904919"/>
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                           x3="6.36215"
                           xFract="0.75380924"
                           y3="8.42568"
                           yFract="0.99830332"
                           z3="4.14732"
                           zFract="0.18664806"/>
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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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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.51006635"
                           y3="4.21187"
                           yFract="0.49903673"
                           z3="6.38471"
                           zFract="0.28734068"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           xFract="0.00336256"
                           y3="2.0571"
                           yFract="0.24373223"
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                     <array dataType="xsd:double" dictRef="v:coeffd" size="81">0.000 1.490 -1.036 0.317 -0.718 1.287 1.287 1.336 1.212 1.258 1.524 0.000 -0.000 -0.000 0.001 0.001 0.000 0.000 0.002 -0.000 -0.000 -0.218 -0.453 0.437 -0.424 0.436 -0.219 -0.031 0.415 -0.093 0.267 0.001 0.008 -0.003 0.008 0.003 -0.007 0.012 0.006 -0.001 0.011 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 1.492 -1.042 0.334 -0.722 1.314 1.284 1.337 1.212 1.282 1.523 0.001 -0.004 -0.001 0.004 0.006 0.003 0.000 0.008 -0.002 -0.002 -0.224 -0.448 0.435 -0.412 0.430 -0.217 -0.015 0.412 -0.091 0.253 0.002 0.013 -0.003 0.020 0.004 -0.012 0.032 0.010 -0.007 0.036 0.086 0.190 -0.024 0.134 0.067 0.008 0.106 -0.020 0.064 0.134 0.066 0.063 -0.025 0.096 0.055 -0.023 0.028 0.084 0.113 0.010 -0.045 0.108 0.014 0.177 0.084 0.113 0.009 0.032 -0.097 0.072 -0.013 0.051 -0.008 0.050 0.014 -0.006 0.056 0.031 -0.085 0.054</array>
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                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.218</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">1.738</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">8.114</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">10.071</scalar>
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                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-427.22731726</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-427.21727690</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-427.22229708</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.8085</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.4224734E-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>
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                        y3="4.2200"
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                        x3="0.0000"
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                        y3="4.19374"
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                        zFract="0.19112286"/>
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                        xFract="0.26236611"
                        y3="4.21224"
                        yFract="0.49908057"
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                        y3="6.31639"
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                        x3="2.11595"
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                        y3="-0.00617"
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                        y3="2.09891"
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                        z3="6.35671"
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                        x3="4.28658"
                        xFract="0.50788863"
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                        yFract="0.99839218"
                        z3="6.33209"
                        zFract="0.28497255"/>
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                        x3="4.2200"
                        xFract="0.5000"
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                        z3="0.0000"
                        zFract="0.0000"/>
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         </module>
      </module>
   </module>
</module>
