<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
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               </parameter>
               <parameter dictRef="cc:subversion">
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               </parameter>
               <parameter dictRef="v:platform">
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               <parameter dictRef="cc:rundate">
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               </parameter>
            </parameterList>
         </module>
         <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>
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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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                           z3="6.32978"
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                           z3="8.39783"
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                           z3="4.20386"
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                           z3="8.45157"
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                           y3="4.23153"
                           yFract="0.50136611"
                           z3="6.33715"
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                           y3="2.10979"
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                           z3="6.35892"
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                           z3="6.33351"
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                           z3="4.20774"
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                           z3="8.4486"
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                           yFract="0.99796801"
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                           yFract="0.50393365"
                           z3="8.37421"
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                           z3="0.0000"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.5000"
                           z3="0.0000"
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                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.74978318"
                           z3="8.61152"
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                           xFract="0.2500"
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                           yFract="0.7500"
                           z3="2.10979"
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                           id="a27"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a28"
                           x3="2.08759"
                           xFract="0.24734479"
                           y3="8.43252"
                           yFract="0.99911374"
                           z3="4.21971"
                           zFract="0.18990594"/>
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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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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
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                           xFract="0.0053827"
                           y3="6.34424"
                           yFract="0.7516872"
                           z3="4.15198"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
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                           id="a34"
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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.4">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="8.42911"
                           xFract="0.99870972"
                           y3="8.38586"
                           yFract="0.99358531"
                           z3="9.49679"
                           zFract="0.42739829"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3485"
                           xFract="0.75219194"
                           y3="6.33714"
                           yFract="0.75084597"
                           z3="6.33156"
                           zFract="0.28494869"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.09949"
                           xFract="0.24875474"
                           y3="4.23812"
                           yFract="0.50214692"
                           z3="8.39801"
                           zFract="0.37794824"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22249"
                           xFract="0.50029502"
                           y3="6.34401"
                           yFract="0.75165995"
                           z3="4.20117"
                           zFract="0.18907156"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01428"
                           xFract="0.00169194"
                           y3="4.23873"
                           yFract="0.50221919"
                           z3="6.33605"
                           zFract="0.28515077"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.28424"
                           xFract="0.7445782"
                           y3="8.42147"
                           yFract="0.9978045"
                           z3="8.45249"
                           zFract="0.38040009"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.31424"
                           xFract="0.7481327"
                           y3="0.0151"
                           yFract="0.0017891"
                           z3="4.22241"
                           zFract="0.19002745"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21438"
                           xFract="0.49933412"
                           y3="4.23288"
                           yFract="0.50152607"
                           z3="6.33427"
                           zFract="0.28507066"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.10708"
                           xFract="0.24965403"
                           y3="2.11468"
                           yFract="0.2505545"
                           z3="6.35101"
                           zFract="0.28582403"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.09305"
                           xFract="0.24799171"
                           y3="6.31285"
                           yFract="0.74796801"
                           z3="6.32846"
                           zFract="0.28480918"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.42959"
                           xFract="0.99876659"
                           y3="2.08716"
                           yFract="0.24729384"
                           z3="4.20289"
                           zFract="0.18914896"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.10838"
                           xFract="0.24980806"
                           y3="4.22703"
                           yFract="0.50083294"
                           z3="4.17649"
                           zFract="0.18796085"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1505"
                           xFract="0.25479858"
                           y3="8.41367"
                           yFract="0.99688033"
                           z3="8.42876"
                           zFract="0.37933213"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.23977"
                           xFract="0.50234242"
                           y3="8.4214"
                           yFract="0.99779621"
                           z3="6.3190"
                           zFract="0.28438344"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.35224"
                           xFract="0.75263507"
                           y3="4.25657"
                           yFract="0.50433294"
                           z3="8.37251"
                           zFract="0.37680063"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="8.43863"
                           xFract="0.99983768"
                           y3="6.27594"
                           yFract="0.74359479"
                           z3="8.60747"
                           zFract="0.38737489"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.08702"
                           xFract="0.24727725"
                           y3="8.43124"
                           yFract="0.99896209"
                           z3="4.21511"
                           zFract="0.18969892"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0467"
                           xFract="0.00553318"
                           y3="6.34371"
                           yFract="0.75162441"
                           z3="4.14762"
                           zFract="0.18666157"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.35353"
                           xFract="0.75278791"
                           y3="4.26236"
                           yFract="0.50501896"
                           z3="4.20012"
                           zFract="0.1890243"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="8.43653"
                           xFract="0.99958886"
                           y3="8.3828"
                           yFract="0.99322275"
                           z3="6.31147"
                           zFract="0.28404455"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.19445"
                           xFract="0.49697275"
                           y3="2.1185"
                           yFract="0.25100711"
                           z3="4.21449"
                           zFract="0.18967102"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.00375"
                           xFract="0.00044431"
                           y3="2.17462"
                           yFract="0.2576564"
                           z3="8.46242"
                           zFract="0.38084698"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.33686"
                           xFract="0.7508128"
                           y3="2.10709"
                           yFract="0.24965521"
                           z3="6.37398"
                           zFract="0.28685779"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.22065"
                           xFract="0.50007701"
                           y3="2.10766"
                           yFract="0.24972275"
                           z3="8.48618"
                           zFract="0.38191629"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.22793"
                           xFract="0.50093957"
                           y3="6.33175"
                           yFract="0.75020735"
                           z3="8.46744"
                           zFract="0.38107291"/>
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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="0.01984"
                           xFract="0.00235071"
                           y3="2.10828"
                           yFract="0.24979621"
                           z3="6.34541"
                           zFract="0.28557201"/>
                     <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"
                           x3="2.13327"
                           xFract="0.25275711"
                           y3="8.4297"
                           yFract="0.99877962"
                           z3="6.38306"
                           zFract="0.28726643"/>
                     <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="8.24808"
                           xFract="0.97726066"
                           y3="0.06113"
                           yFract="0.00724289"
                           z3="4.25086"
                           zFract="0.19130783"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.01441"
                           xFract="0.00170735"
                           y3="8.4154"
                           yFract="0.99708531"
                           z3="8.58716"
                           zFract="0.38646085"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="2.08746"
                           xFract="0.24732938"
                           y3="2.10976"
                           yFract="0.24997156"
                           z3="4.26764"
                           zFract="0.19206301"/>
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                           x3="2.07766"
                           xFract="0.24616825"
                           y3="2.08436"
                           yFract="0.24696209"
                           z3="8.49522"
                           zFract="0.38232313"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a53"
                           x3="4.20168"
                           xFract="0.49782938"
                           y3="2.09896"
                           yFract="0.24869194"
                           z3="6.35141"
                           zFract="0.28584203"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a66" order="S"/>
                     <bond atomRefs2="a32 a67" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a33 a42" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a34 a74" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a61" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.6">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="8.41565"
                           xFract="0.99711493"
                           y3="8.37962"
                           yFract="0.99284597"
                           z3="9.56472"
                           zFract="0.43045545"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3480"
                           xFract="0.7521327"
                           y3="6.33385"
                           yFract="0.75045616"
                           z3="6.33359"
                           zFract="0.28504005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.09676"
                           xFract="0.24843128"
                           y3="4.24316"
                           yFract="0.50274408"
                           z3="8.39885"
                           zFract="0.37798605"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22213"
                           xFract="0.50025237"
                           y3="6.34254"
                           yFract="0.75148578"
                           z3="4.19824"
                           zFract="0.18893969"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01456"
                           xFract="0.00172512"
                           y3="4.24181"
                           yFract="0.50258412"
                           z3="6.33567"
                           zFract="0.28513366"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.23314"
                           xFract="0.7385237"
                           y3="8.41809"
                           yFract="0.99740403"
                           z3="8.4518"
                           zFract="0.38036904"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.31389"
                           xFract="0.74809123"
                           y3="0.01278"
                           yFract="0.00151422"
                           z3="4.22031"
                           zFract="0.18993294"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21315"
                           xFract="0.49918839"
                           y3="4.23416"
                           yFract="0.50167773"
                           z3="6.33185"
                           zFract="0.28496175"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.11016"
                           xFract="0.25001896"
                           y3="2.11904"
                           yFract="0.25107109"
                           z3="6.34407"
                           zFract="0.2855117"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.09512"
                           xFract="0.24823697"
                           y3="6.30842"
                           yFract="0.74744313"
                           z3="6.32377"
                           zFract="0.28459811"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.43003"
                           xFract="0.99881872"
                           y3="2.08892"
                           yFract="0.24750237"
                           z3="4.19794"
                           zFract="0.18892619"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.10888"
                           xFract="0.2498673"
                           y3="4.22838"
                           yFract="0.50099289"
                           z3="4.17412"
                           zFract="0.18785419"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.20208"
                           xFract="0.26090995"
                           y3="8.41006"
                           yFract="0.99645261"
                           z3="8.4080"
                           zFract="0.37839784"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.24096"
                           xFract="0.50248341"
                           y3="8.42001"
                           yFract="0.99763152"
                           z3="6.31313"
                           zFract="0.28411926"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3527"
                           xFract="0.75268957"
                           y3="4.25996"
                           yFract="0.5047346"
                           z3="8.37087"
                           zFract="0.37672682"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="8.43829"
                           xFract="0.99979739"
                           y3="6.22205"
                           yFract="0.73720972"
                           z3="8.60161"
                           zFract="0.38711116"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.08696"
                           xFract="0.24727014"
                           y3="8.42982"
                           yFract="0.99879384"
                           z3="4.21035"
                           zFract="0.1894847"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.04829"
                           xFract="0.00572156"
                           y3="6.34215"
                           yFract="0.75143957"
                           z3="4.1433"
                           zFract="0.18646715"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.35319"
                           xFract="0.75274763"
                           y3="4.26311"
                           yFract="0.50510782"
                           z3="4.19572"
                           zFract="0.18882628"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="8.4355"
                           xFract="0.99946682"
                           y3="8.3802"
                           yFract="0.99291469"
                           z3="6.24924"
                           zFract="0.28124392"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.19386"
                           xFract="0.49690284"
                           y3="2.11987"
                           yFract="0.25116943"
                           z3="4.21104"
                           zFract="0.18951575"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.00344"
                           xFract="0.00040758"
                           y3="2.2355"
                           yFract="0.26486967"
                           z3="8.4466"
                           zFract="0.38013501"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3329"
                           xFract="0.7503436"
                           y3="2.11116"
                           yFract="0.25013744"
                           z3="6.36654"
                           zFract="0.28652295"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.22116"
                           xFract="0.50013744"
                           y3="2.11271"
                           yFract="0.25032109"
                           z3="8.48363"
                           zFract="0.38180153"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.22741"
                           xFract="0.50087796"
                           y3="6.32631"
                           yFract="0.7495628"
                           z3="8.46532"
                           zFract="0.3809775"/>
                     <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="0.0209"
                           xFract="0.0024763"
                           y3="2.09078"
                           yFract="0.24772275"
                           z3="6.35623"
                           zFract="0.28605896"/>
                     <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="2.1164"
                           xFract="0.25075829"
                           y3="8.43056"
                           yFract="0.99888152"
                           z3="6.40377"
                           zFract="0.28819847"/>
                     <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="8.24916"
                           xFract="0.97738863"
                           y3="0.06677"
                           yFract="0.00791114"
                           z3="4.2515"
                           zFract="0.19133663"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.03289"
                           xFract="0.00389692"
                           y3="0.00474"
                           yFract="0.00056161"
                           z3="8.5919"
                           zFract="0.38667417"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24732109"
                           y3="2.11339"
                           yFract="0.25040166"
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                           zFract="0.19234698"/>
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                           zFract="0.38261566"/>
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                           xFract="0.5000"
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                           yFract="0.24822986"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               </molecule>
               <molecule id="calculation.position.7">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.99678436"
                           y3="8.37906"
                           yFract="0.99277962"
                           z3="9.57269"
                           zFract="0.43081413"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
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                     <atom elementType="Ni"
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                           x3="6.34833"
                           xFract="0.7521718"
                           y3="6.33431"
                           yFract="0.75051066"
                           z3="6.33427"
                           zFract="0.28507066"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.09964"
                           xFract="0.24877251"
                           y3="4.24289"
                           yFract="0.50271209"
                           z3="8.39976"
                           zFract="0.378027"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22205"
                           xFract="0.50024289"
                           y3="6.34243"
                           yFract="0.75147275"
                           z3="4.1981"
                           zFract="0.18893339"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01454"
                           xFract="0.00172275"
                           y3="4.24152"
                           yFract="0.50254976"
                           z3="6.3331"
                           zFract="0.285018"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.23047"
                           xFract="0.73820735"
                           y3="8.41956"
                           yFract="0.9975782"
                           z3="8.45008"
                           zFract="0.38029163"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.31278"
                           xFract="0.74795972"
                           y3="0.01349"
                           yFract="0.00159834"
                           z3="4.2203"
                           zFract="0.18993249"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21286"
                           xFract="0.49915403"
                           y3="4.23405"
                           yFract="0.50166469"
                           z3="6.33242"
                           zFract="0.2849874"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.10935"
                           xFract="0.24992299"
                           y3="2.11819"
                           yFract="0.25097038"
                           z3="6.34551"
                           zFract="0.28557651"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.09486"
                           xFract="0.24820616"
                           y3="6.30905"
                           yFract="0.74751777"
                           z3="6.32441"
                           zFract="0.28462691"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.43029"
                           xFract="0.99884953"
                           y3="2.09016"
                           yFract="0.24764929"
                           z3="4.19786"
                           zFract="0.18892259"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.10882"
                           xFract="0.24986019"
                           y3="4.22846"
                           yFract="0.50100237"
                           z3="4.17359"
                           zFract="0.18783033"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.20314"
                           xFract="0.26103555"
                           y3="8.41154"
                           yFract="0.99662796"
                           z3="8.40717"
                           zFract="0.37836049"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.24127"
                           xFract="0.50252014"
                           y3="8.4201"
                           yFract="0.99764218"
                           z3="6.31048"
                           zFract="0.2840"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.34986"
                           xFract="0.75235308"
                           y3="4.25987"
                           yFract="0.50472393"
                           z3="8.37108"
                           zFract="0.37673627"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a25"
                           x3="8.43911"
                           xFract="0.99989455"
                           y3="6.21794"
                           yFract="0.73672275"
                           z3="8.59973"
                           zFract="0.38702655"/>
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                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.08772"
                           xFract="0.24736019"
                           y3="8.42964"
                           yFract="0.99877251"
                           z3="4.21019"
                           zFract="0.1894775"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
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                           x3="0.04872"
                           xFract="0.00577251"
                           y3="6.34065"
                           yFract="0.75126185"
                           z3="4.1435"
                           zFract="0.18647615"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.35327"
                           xFract="0.75275711"
                           y3="4.26337"
                           yFract="0.50513863"
                           z3="4.19489"
                           zFract="0.18878893"/>
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                           x3="8.43747"
                           xFract="0.99970024"
                           y3="8.38122"
                           yFract="0.99303555"
                           z3="6.24458"
                           zFract="0.2810342"/>
                     <atom elementType="Zn"
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                           xFract="0.49687915"
                           y3="2.12015"
                           yFract="0.25120261"
                           z3="4.21051"
                           zFract="0.1894919"/>
                     <atom elementType="Zn"
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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="0.00061848"
                           y3="2.23639"
                           yFract="0.26497512"
                           z3="8.44453"
                           zFract="0.38004185"/>
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                           xFract="0.75037915"
                           y3="2.11142"
                           yFract="0.25016825"
                           z3="6.36662"
                           zFract="0.28652655"/>
                     <atom elementType="Zn"
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                           x3="4.22013"
                           xFract="0.5000154"
                           y3="2.11628"
                           yFract="0.25074408"
                           z3="8.48383"
                           zFract="0.38181053"/>
                     <atom elementType="Zn"
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                           x3="4.22634"
                           xFract="0.50075118"
                           y3="6.32251"
                           yFract="0.74911256"
                           z3="8.46525"
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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="0.0207"
                           xFract="0.00245261"
                           y3="2.08938"
                           yFract="0.24755687"
                           z3="6.35507"
                           zFract="0.28600675"/>
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                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a24 a69" order="S"/>
                     <bond atomRefs2="a24 a64" order="S"/>
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                     <bond atomRefs2="a24 a66" order="S"/>
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                     <bond atomRefs2="a25 a68" order="S"/>
                     <bond atomRefs2="a25 a71" order="S"/>
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                     <bond atomRefs2="a26 a70" order="S"/>
                     <bond atomRefs2="a26 a64" order="S"/>
                     <bond atomRefs2="a26 a62" order="S"/>
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                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a27 a42" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a28 a70" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a29 a44" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a29 a56" order="S"/>
                     <bond atomRefs2="a30 a74" order="S"/>
                     <bond atomRefs2="a30 a72" order="S"/>
                     <bond atomRefs2="a30 a77" order="S"/>
                     <bond atomRefs2="a30 a52" order="S"/>
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                     <bond atomRefs2="a31 a63" order="S"/>
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                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a66" order="S"/>
                     <bond atomRefs2="a32 a67" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a33 a42" order="S"/>
                     <bond atomRefs2="a34 a74" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
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                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a61" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.9">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="8.3877"
                           xFract="0.99380332"
                           y3="8.37406"
                           yFract="0.9921872"
                           z3="9.64436"
                           zFract="0.4340396"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.35128"
                           xFract="0.75252133"
                           y3="6.33839"
                           yFract="0.75099408"
                           z3="6.34036"
                           zFract="0.28534473"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.12556"
                           xFract="0.2518436"
                           y3="4.24044"
                           yFract="0.5024218"
                           z3="8.40793"
                           zFract="0.37839469"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22133"
                           xFract="0.50015758"
                           y3="6.34143"
                           yFract="0.75135427"
                           z3="4.19683"
                           zFract="0.18887624"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01436"
                           xFract="0.00170142"
                           y3="4.23889"
                           yFract="0.50223815"
                           z3="6.30995"
                           zFract="0.28397615"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.20645"
                           xFract="0.73536137"
                           y3="8.43287"
                           yFract="0.99915521"
                           z3="8.43459"
                           zFract="0.37959451"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.30283"
                           xFract="0.74678081"
                           y3="0.01994"
                           yFract="0.00236256"
                           z3="4.22012"
                           zFract="0.18992439"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21023"
                           xFract="0.49884242"
                           y3="4.23301"
                           yFract="0.50154147"
                           z3="6.33759"
                           zFract="0.28522007"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.10206"
                           xFract="0.24905924"
                           y3="2.11051"
                           yFract="0.25006043"
                           z3="6.35851"
                           zFract="0.28616157"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.09248"
                           xFract="0.24792417"
                           y3="6.31466"
                           yFract="0.74818246"
                           z3="6.33016"
                           zFract="0.28488569"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.43263"
                           xFract="0.99912678"
                           y3="2.10124"
                           yFract="0.24896209"
                           z3="4.19706"
                           zFract="0.18888659"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.10828"
                           xFract="0.24979621"
                           y3="4.22921"
                           yFract="0.50109123"
                           z3="4.16889"
                           zFract="0.18761881"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.21265"
                           xFract="0.26216232"
                           y3="8.42489"
                           yFract="0.99820972"
                           z3="8.39969"
                           zFract="0.37802385"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.24411"
                           xFract="0.50285664"
                           y3="8.42095"
                           yFract="0.99774289"
                           z3="6.28657"
                           zFract="0.28292394"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.32427"
                           xFract="0.74932109"
                           y3="4.25903"
                           yFract="0.50462441"
                           z3="8.37303"
                           zFract="0.37682403"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.00646"
                           xFract="0.0007654"
                           y3="6.18096"
                           yFract="0.73234123"
                           z3="8.58281"
                           zFract="0.38626508"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.09456"
                           xFract="0.24817062"
                           y3="8.42802"
                           yFract="0.99858057"
                           z3="4.20869"
                           zFract="0.18940999"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.05262"
                           xFract="0.0062346"
                           y3="6.3272"
                           yFract="0.74966825"
                           z3="4.14533"
                           zFract="0.18655851"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.35402"
                           xFract="0.75284597"
                           y3="4.26577"
                           yFract="0.50542299"
                           z3="4.18741"
                           zFract="0.1884523"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.01526"
                           xFract="0.00180806"
                           y3="8.39046"
                           yFract="0.99413033"
                           z3="6.20269"
                           zFract="0.27914896"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.1919"
                           xFract="0.49667062"
                           y3="2.12264"
                           yFract="0.25149763"
                           z3="4.20577"
                           zFract="0.18927858"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.02127"
                           xFract="0.00252014"
                           y3="2.24433"
                           yFract="0.26591588"
                           z3="8.42592"
                           zFract="0.37920432"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3359"
                           xFract="0.75069905"
                           y3="2.11369"
                           yFract="0.2504372"
                           z3="6.36737"
                           zFract="0.28656031"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.21087"
                           xFract="0.49891825"
                           y3="2.14836"
                           yFract="0.25454502"
                           z3="8.48567"
                           zFract="0.38189334"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.21673"
                           xFract="0.49961256"
                           y3="6.28833"
                           yFract="0.7450628"
                           z3="8.46456"
                           zFract="0.38094329"/>
                     <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="0.0189"
                           xFract="0.00223934"
                           y3="2.07681"
                           yFract="0.24606754"
                           z3="6.34455"
                           zFract="0.2855333"/>
                     <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="2.11445"
                           xFract="0.25052725"
                           y3="8.42336"
                           yFract="0.99802844"
                           z3="6.39949"
                           zFract="0.28800585"/>
                     <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="8.2493"
                           xFract="0.97740521"
                           y3="0.08431"
                           yFract="0.00998934"
                           z3="4.18431"
                           zFract="0.18831278"/>
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                           xFract="0.00619431"
                           y3="0.03762"
                           yFract="0.00445735"
                           z3="8.69686"
                           zFract="0.39139784"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2475782"
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                           yFract="0.25165403"
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                           xFract="0.24753436"
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                           yFract="0.24538626"
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                           zFract="0.38283978"/>
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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="0.49761019"
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                           yFract="0.24714692"
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                           zFract="0.28623537"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.75069076"
                           y3="8.40288"
                           yFract="0.9956019"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.5160"
                           y3="8.43581"
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                           yFract="0.00189692"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.0000"/>
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                           xFract="0.74902014"
                           y3="1.97383"
                           yFract="0.23386611"
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                           xFract="0.75303436"
                           y3="2.10602"
                           yFract="0.24952844"
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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="0.0003436"
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                           yFract="0.74770261"
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                           zFract="0.27733213"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a65"
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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="2.1098"
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                           yFract="0.99778791"
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                           yFract="0.0000"
                           z3="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.12">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           x3="8.37122"
                           xFract="0.99185071"
                           y3="8.37162"
                           yFract="0.9918981"
                           z3="9.70421"
                           zFract="0.43673312"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.35138"
                           xFract="0.75253318"
                           y3="6.34111"
                           yFract="0.75131635"
                           z3="6.3470"
                           zFract="0.28564356"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.13143"
                           xFract="0.2525391"
                           y3="4.2375"
                           yFract="0.50207346"
                           z3="8.41212"
                           zFract="0.37858326"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22061"
                           xFract="0.50007227"
                           y3="6.33943"
                           yFract="0.7511173"
                           z3="4.20048"
                           zFract="0.1890405"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01503"
                           xFract="0.00178081"
                           y3="4.23702"
                           yFract="0.50201659"
                           z3="6.31092"
                           zFract="0.2840198"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.21262"
                           xFract="0.73609242"
                           y3="0.00127"
                           yFract="0.00015047"
                           z3="8.43334"
                           zFract="0.37953825"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.30611"
                           xFract="0.74716943"
                           y3="0.02041"
                           yFract="0.00241825"
                           z3="4.2152"
                           zFract="0.18970297"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21003"
                           xFract="0.49881872"
                           y3="4.23152"
                           yFract="0.50136493"
                           z3="6.33518"
                           zFract="0.28511161"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.10383"
                           xFract="0.24926896"
                           y3="2.10954"
                           yFract="0.2499455"
                           z3="6.36301"
                           zFract="0.28636409"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.09259"
                           xFract="0.2479372"
                           y3="6.31502"
                           yFract="0.74822512"
                           z3="6.33732"
                           zFract="0.28520792"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.43383"
                           xFract="0.99926896"
                           y3="2.10308"
                           yFract="0.24918009"
                           z3="4.19327"
                           zFract="0.18871602"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1107"
                           xFract="0.25008294"
                           y3="4.22775"
                           yFract="0.50091825"
                           z3="4.17026"
                           zFract="0.18768047"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.20524"
                           xFract="0.26128436"
                           y3="8.42872"
                           yFract="0.99866351"
                           z3="8.41222"
                           zFract="0.37858776"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.24642"
                           xFract="0.50313033"
                           y3="8.42212"
                           yFract="0.99788152"
                           z3="6.28511"
                           zFract="0.28285824"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31825"
                           xFract="0.74860782"
                           y3="4.25602"
                           yFract="0.50426777"
                           z3="8.37715"
                           zFract="0.37700945"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.01054"
                           xFract="0.00124882"
                           y3="6.18553"
                           yFract="0.7328827"
                           z3="8.57435"
                           zFract="0.38588434"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.09803"
                           xFract="0.24858175"
                           y3="8.42805"
                           yFract="0.99858412"
                           z3="4.20485"
                           zFract="0.18923717"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.05341"
                           xFract="0.0063282"
                           y3="6.32247"
                           yFract="0.74910782"
                           z3="4.14931"
                           zFract="0.18673762"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.35107"
                           xFract="0.75249645"
                           y3="4.26799"
                           yFract="0.50568602"
                           z3="4.18751"
                           zFract="0.1884568"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.01925"
                           xFract="0.00228081"
                           y3="8.39217"
                           yFract="0.99433294"
                           z3="6.1844"
                           zFract="0.27832583"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.18989"
                           xFract="0.49643246"
                           y3="2.12626"
                           yFract="0.25192654"
                           z3="4.20702"
                           zFract="0.18933483"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="0.02493"
                           xFract="0.00295379"
                           y3="2.22491"
                           yFract="0.26361493"
                           z3="8.42702"
                           zFract="0.37925383"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.33414"
                           xFract="0.75049052"
                           y3="2.11337"
                           yFract="0.25039929"
                           z3="6.37407"
                           zFract="0.28686184"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.20807"
                           xFract="0.49858649"
                           y3="2.15193"
                           yFract="0.25496801"
                           z3="8.48858"
                           zFract="0.3820243"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.2141"
                           xFract="0.49930095"
                           y3="6.28442"
                           yFract="0.74459953"
                           z3="8.46631"
                           zFract="0.38102205"/>
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                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="0.02058"
                           xFract="0.00243839"
                           y3="2.06943"
                           yFract="0.24519313"
                           z3="6.33682"
                           zFract="0.28518542"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.11397"
                           xFract="0.25047038"
                           y3="8.42163"
                           yFract="0.99782346"
                           z3="6.39351"
                           zFract="0.28773672"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           xFract="0.97709479"
                           y3="0.0888"
                           yFract="0.01052133"
                           z3="4.16658"
                           zFract="0.18751485"/>
                     <atom elementType="O"
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                           x3="0.06449"
                           xFract="0.007641"
                           y3="0.04962"
                           yFract="0.00587915"
                           z3="8.73707"
                           zFract="0.39320747"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2476481"
                           y3="2.12888"
                           yFract="0.25223697"
                           z3="4.28501"
                           zFract="0.19284473"/>
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                           xFract="0.24928555"
                           y3="2.0820"
                           yFract="0.24668246"
                           z3="8.50277"
                           zFract="0.38266292"/>
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                           x3="4.2200"
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                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a27 a49" order="S"/>
                     <bond atomRefs2="a27 a42" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a28 a70" order="S"/>
                     <bond atomRefs2="a29 a44" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a29 a56" order="S"/>
                     <bond atomRefs2="a30 a74" order="S"/>
                     <bond atomRefs2="a30 a72" order="S"/>
                     <bond atomRefs2="a30 a77" order="S"/>
                     <bond atomRefs2="a30 a52" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a31 a70" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a31 a63" order="S"/>
                     <bond atomRefs2="a32 a66" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a67" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a33 a42" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a34 a74" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a61" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                     <bond atomRefs2="a41 a71" 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.14">
                  <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="8.35083"
                           xFract="0.98943483"
                           y3="8.37228"
                           yFract="0.9919763"
                           z3="9.76459"
                           zFract="0.4394505"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.35047"
                           xFract="0.75242536"
                           y3="6.34486"
                           yFract="0.75176066"
                           z3="6.35825"
                           zFract="0.28614986"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.13395"
                           xFract="0.25283768"
                           y3="4.23229"
                           yFract="0.50145616"
                           z3="8.41782"
                           zFract="0.37883978"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21941"
                           xFract="0.49993009"
                           y3="6.3362"
                           yFract="0.7507346"
                           z3="4.20795"
                           zFract="0.18937669"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01622"
                           xFract="0.0019218"
                           y3="4.23397"
                           yFract="0.50165521"
                           z3="6.32082"
                           zFract="0.28446535"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.2307"
                           xFract="0.7382346"
                           y3="0.01274"
                           yFract="0.00150948"
                           z3="8.43647"
                           zFract="0.37967912"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3142"
                           xFract="0.74812796"
                           y3="0.01946"
                           yFract="0.00230569"
                           z3="4.20554"
                           zFract="0.18926823"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21048"
                           xFract="0.49887204"
                           y3="4.22899"
                           yFract="0.50106517"
                           z3="6.32921"
                           zFract="0.28484293"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.10987"
                           xFract="0.2499846"
                           y3="2.11026"
                           yFract="0.25003081"
                           z3="6.3670"
                           zFract="0.28654365"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.09379"
                           xFract="0.24807938"
                           y3="6.31382"
                           yFract="0.74808294"
                           z3="6.34916"
                           zFract="0.28574077"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.43533"
                           xFract="0.99944668"
                           y3="2.10332"
                           yFract="0.24920853"
                           z3="4.18603"
                           zFract="0.18839019"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.11546"
                           xFract="0.25064692"
                           y3="4.22467"
                           yFract="0.50055332"
                           z3="4.17448"
                           zFract="0.18787039"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.18898"
                           xFract="0.25935782"
                           y3="8.4317"
                           yFract="0.99901659"
                           z3="8.43828"
                           zFract="0.37976058"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.24993"
                           xFract="0.50354621"
                           y3="8.42402"
                           yFract="0.99810664"
                           z3="6.29027"
                           zFract="0.28309046"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31533"
                           xFract="0.74826185"
                           y3="4.25037"
                           yFract="0.50359834"
                           z3="8.38463"
                           zFract="0.37734608"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.01595"
                           xFract="0.00188981"
                           y3="6.20519"
                           yFract="0.73521209"
                           z3="8.56293"
                           zFract="0.38537039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.10274"
                           xFract="0.24913981"
                           y3="8.42856"
                           yFract="0.99864455"
                           z3="4.1977"
                           zFract="0.18891539"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.05374"
                           xFract="0.0063673"
                           y3="6.31745"
                           yFract="0.74851303"
                           z3="4.15641"
                           zFract="0.18705716"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.34524"
                           xFract="0.75180569"
                           y3="4.27152"
                           yFract="0.50610427"
                           z3="4.19027"
                           zFract="0.18858101"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0214"
                           xFract="0.00253555"
                           y3="8.39235"
                           yFract="0.99435427"
                           z3="6.16065"
                           zFract="0.27725698"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.18664"
                           xFract="0.49604739"
                           y3="2.13229"
                           yFract="0.252641"
                           z3="4.21104"
                           zFract="0.18951575"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.02681"
                           xFract="0.00317654"
                           y3="2.18632"
                           yFract="0.25904265"
                           z3="8.43491"
                           zFract="0.37960891"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.32973"
                           xFract="0.74996801"
                           y3="2.11219"
                           yFract="0.25025948"
                           z3="6.38658"
                           zFract="0.28742484"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.20577"
                           xFract="0.49831398"
                           y3="2.14798"
                           yFract="0.2545"
                           z3="8.49361"
                           zFract="0.38225068"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.21248"
                           xFract="0.499109"
                           y3="6.28852"
                           yFract="0.74508531"
                           z3="8.46998"
                           zFract="0.38118722"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.0245"
                           xFract="0.00290284"
                           y3="2.05874"
                           yFract="0.24392654"
                           z3="6.32598"
                           zFract="0.28469757"/>
                     <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="2.11324"
                           xFract="0.25038389"
                           y3="8.42045"
                           yFract="0.99768365"
                           z3="6.38442"
                           zFract="0.28732763"/>
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                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
                           x3="8.24191"
                           xFract="0.97652962"
                           y3="0.09229"
                           yFract="0.01093483"
                           z3="4.15216"
                           zFract="0.18686589"/>
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                           id="a48"
                           x3="0.07895"
                           xFract="0.00935427"
                           y3="0.06015"
                           yFract="0.00712678"
                           z3="8.82413"
                           zFract="0.39712556"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24770972"
                           y3="2.13571"
                           yFract="0.25304621"
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                           xFract="0.25193009"
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                           yFract="0.24909834"
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                           zFract="0.38225878"/>
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           xFract="0.49689929"
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                           yFract="0.24729147"
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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.15">
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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="0.98825355"
                           y3="8.37202"
                           yFract="0.9919455"
                           z3="9.80577"
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
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                           x3="6.34925"
                           xFract="0.75228081"
                           y3="6.34426"
                           yFract="0.75168957"
                           z3="6.36258"
                           zFract="0.28634473"/>
                     <atom elementType="Ni"
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                           x3="2.13011"
                           xFract="0.2523827"
                           y3="4.23041"
                           yFract="0.50123341"
                           z3="8.4200"
                           zFract="0.37893789"/>
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                           x3="4.21895"
                           xFract="0.49987559"
                           y3="6.33658"
                           yFract="0.75077962"
                           z3="4.21035"
                           zFract="0.1894847"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="0.01566"
                           xFract="0.00185545"
                           y3="4.23176"
                           yFract="0.50139336"
                           z3="6.3281"
                           zFract="0.28479298"/>
                     <atom elementType="Ni"
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                           x3="6.23539"
                           xFract="0.73879028"
                           y3="0.0133"
                           yFract="0.00157583"
                           z3="8.44205"
                           zFract="0.37993024"/>
                     <atom elementType="Ni"
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                           x3="6.31005"
                           xFract="0.74763626"
                           y3="0.02028"
                           yFract="0.00240284"
                           z3="4.20168"
                           zFract="0.18909451"/>
                     <atom elementType="Ni"
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                           x3="4.21105"
                           xFract="0.49893957"
                           y3="4.22861"
                           yFract="0.50102014"
                           z3="6.33005"
                           zFract="0.28488074"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.11309"
                           xFract="0.25036611"
                           y3="2.11148"
                           yFract="0.25017536"
                           z3="6.36554"
                           zFract="0.28647795"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.09522"
                           xFract="0.24824882"
                           y3="6.31246"
                           yFract="0.7479218"
                           z3="6.35243"
                           zFract="0.28588794"/>
                     <atom elementType="Mg"
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                           x3="8.43496"
                           xFract="0.99940284"
                           y3="2.10397"
                           yFract="0.24928555"
                           z3="4.18359"
                           zFract="0.18828038"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1160"
                           xFract="0.2507109"
                           y3="4.22359"
                           yFract="0.50042536"
                           z3="4.17742"
                           zFract="0.1880027"/>
                     <atom elementType="Mg"
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                           x3="2.18274"
                           xFract="0.25861848"
                           y3="8.43043"
                           yFract="0.99886611"
                           z3="8.44777"
                           zFract="0.38018767"/>
                     <atom elementType="Mg"
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                           x3="4.25048"
                           xFract="0.50361137"
                           y3="8.42415"
                           yFract="0.99812204"
                           z3="6.29549"
                           zFract="0.28332538"/>
                     <atom elementType="Mg"
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                           x3="6.31931"
                           xFract="0.74873341"
                           y3="4.24883"
                           yFract="0.50341588"
                           z3="8.38768"
                           zFract="0.37748335"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           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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                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.01696"
                           xFract="0.00200948"
                           y3="6.21493"
                           yFract="0.73636611"
                           z3="8.55869"
                           zFract="0.38517957"/>
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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="a27"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a28"
                           x3="2.10486"
                           xFract="0.249391"
                           y3="8.42856"
                           yFract="0.99864455"
                           z3="4.19474"
                           zFract="0.18878218"/>
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                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.05367"
                           xFract="0.006359"
                           y3="6.31593"
                           yFract="0.74833294"
                           z3="4.1588"
                           zFract="0.18716472"/>
                     <atom elementType="Zn"
                           id="a32"
                           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="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
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                           xFract="0.75168957"
                           y3="4.27237"
                           yFract="0.50620498"
                           z3="4.1933"
                           zFract="0.18871737"/>
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                           xFract="0.00257583"
                           y3="8.39117"
                           yFract="0.99421445"
                           z3="6.15274"
                           zFract="0.27690099"/>
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                           xFract="0.49602133"
                           y3="2.13286"
                           yFract="0.25270853"
                           z3="4.21301"
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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="0.00304621"
                           y3="2.17508"
                           yFract="0.2577109"
                           z3="8.43957"
                           zFract="0.37981863"/>
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                     <bond atomRefs2="a36 a60" order="S"/>
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                     <bond atomRefs2="a40 a78" order="S"/>
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                     <bond atomRefs2="a41 a71" 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.17">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="8.33391"
                           xFract="0.98743009"
                           y3="8.37417"
                           yFract="0.99220024"
                           z3="9.83686"
                           zFract="0.44270297"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.34792"
                           xFract="0.75212322"
                           y3="6.34288"
                           yFract="0.75152607"
                           z3="6.3662"
                           zFract="0.28650765"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.12446"
                           xFract="0.25171327"
                           y3="4.22886"
                           yFract="0.50104976"
                           z3="8.42207"
                           zFract="0.37903105"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21856"
                           xFract="0.49982938"
                           y3="6.3378"
                           yFract="0.75092417"
                           z3="4.2120"
                           zFract="0.18955896"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01447"
                           xFract="0.00171445"
                           y3="4.22887"
                           yFract="0.50105095"
                           z3="6.3360"
                           zFract="0.28514851"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.2381"
                           xFract="0.73911137"
                           y3="0.01151"
                           yFract="0.00136374"
                           z3="8.44905"
                           zFract="0.38024527"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3039"
                           xFract="0.74690758"
                           y3="0.02148"
                           yFract="0.00254502"
                           z3="4.1988"
                           zFract="0.1889649"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21171"
                           xFract="0.49901777"
                           y3="4.22872"
                           yFract="0.50103318"
                           z3="6.33337"
                           zFract="0.28503015"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.11598"
                           xFract="0.25070853"
                           y3="2.11273"
                           yFract="0.25032346"
                           z3="6.36287"
                           zFract="0.28635779"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.09689"
                           xFract="0.24844668"
                           y3="6.31098"
                           yFract="0.74774645"
                           z3="6.35461"
                           zFract="0.28598605"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.4340"
                           xFract="0.9992891"
                           y3="2.10486"
                           yFract="0.249391"
                           z3="4.18207"
                           zFract="0.18821197"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.11554"
                           xFract="0.2506564"
                           y3="4.22282"
                           yFract="0.50033412"
                           z3="4.18075"
                           zFract="0.18815257"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.17726"
                           xFract="0.25796919"
                           y3="8.42815"
                           yFract="0.99859597"
                           z3="8.45569"
                           zFract="0.3805441"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.25044"
                           xFract="0.50360664"
                           y3="8.42388"
                           yFract="0.99809005"
                           z3="6.3016"
                           zFract="0.28360036"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.32543"
                           xFract="0.74945853"
                           y3="4.24788"
                           yFract="0.50330332"
                           z3="8.39058"
                           zFract="0.37761386"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0173"
                           xFract="0.00204976"
                           y3="6.22423"
                           yFract="0.73746801"
                           z3="8.55458"
                           zFract="0.3849946"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.10702"
                           xFract="0.24964692"
                           y3="8.42831"
                           yFract="0.99861493"
                           z3="4.19233"
                           zFract="0.18867372"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.05346"
                           xFract="0.00633412"
                           y3="6.31461"
                           yFract="0.74817654"
                           z3="4.16087"
                           zFract="0.18725788"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.34423"
                           xFract="0.75168602"
                           y3="4.27289"
                           yFract="0.50626659"
                           z3="4.19702"
                           zFract="0.18888479"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.02229"
                           xFract="0.002641"
                           y3="8.38969"
                           yFract="0.9940391"
                           z3="6.14668"
                           zFract="0.27662826"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.18684"
                           xFract="0.49607109"
                           y3="2.13244"
                           yFract="0.25265877"
                           z3="4.21481"
                           zFract="0.18968542"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.02396"
                           xFract="0.00283886"
                           y3="2.16715"
                           yFract="0.25677133"
                           z3="8.44455"
                           zFract="0.38004275"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3267"
                           xFract="0.749609"
                           y3="2.11258"
                           yFract="0.25030569"
                           z3="6.38962"
                           zFract="0.28756166"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.20817"
                           xFract="0.49859834"
                           y3="2.13585"
                           yFract="0.2530628"
                           z3="8.49651"
                           zFract="0.38238119"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.21811"
                           xFract="0.49977607"
                           y3="6.30501"
                           yFract="0.7470391"
                           z3="8.4739"
                           zFract="0.38136364"/>
                     <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="0.02773"
                           xFract="0.00328555"
                           y3="2.05206"
                           yFract="0.24313507"
                           z3="6.33383"
                           zFract="0.28505086"/>
                     <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="2.10986"
                           xFract="0.24998341"
                           y3="8.42196"
                           yFract="0.99786256"
                           z3="6.39374"
                           zFract="0.28774707"/>
                     <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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                           xFract="0.97672512"
                           y3="0.08913"
                           yFract="0.01056043"
                           z3="4.15845"
                           zFract="0.18714896"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="0.01093839"
                           y3="0.07026"
                           yFract="0.00832464"
                           z3="8.88508"
                           zFract="0.39986859"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24765758"
                           y3="2.13872"
                           yFract="0.25340284"
                           z3="4.28635"
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                           xFract="0.25236848"
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                           yFract="0.25026422"
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                           zFract="0.38192349"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           x3="4.19528"
                           xFract="0.49707109"
                           y3="2.09057"
                           yFract="0.24769787"
                           z3="6.34132"
                           zFract="0.28538794"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75443483"
                           y3="8.40041"
                           yFract="0.99530924"
                           z3="6.41699"
                           zFract="0.28879343"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.51486256"
                           y3="8.42919"
                           yFract="0.99871919"
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                           zFract="0.18969217"/>
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                           xFract="0.4990628"
                           y3="0.01576"
                           yFract="0.0018673"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
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                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a61" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                     <bond atomRefs2="a41 a71" 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.19">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="8.32343"
                           xFract="0.98618839"
                           y3="8.38012"
                           yFract="0.99290521"
                           z3="9.89537"
                           zFract="0.44533618"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.34632"
                           xFract="0.75193365"
                           y3="6.34051"
                           yFract="0.75124526"
                           z3="6.36974"
                           zFract="0.28666697"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.11334"
                           xFract="0.25039573"
                           y3="4.22699"
                           yFract="0.5008282"
                           z3="8.42562"
                           zFract="0.37919082"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21819"
                           xFract="0.49978555"
                           y3="6.3402"
                           yFract="0.75120853"
                           z3="4.21291"
                           zFract="0.18959991"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01154"
                           xFract="0.0013673"
                           y3="4.22253"
                           yFract="0.50029976"
                           z3="6.34865"
                           zFract="0.28571782"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.24095"
                           xFract="0.73944905"
                           y3="0.00523"
                           yFract="0.00061967"
                           z3="8.46213"
                           zFract="0.38083393"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.29691"
                           xFract="0.74607938"
                           y3="0.02288"
                           yFract="0.0027109"
                           z3="4.19739"
                           zFract="0.18890144"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21276"
                           xFract="0.49914218"
                           y3="4.22977"
                           yFract="0.50115758"
                           z3="6.34385"
                           zFract="0.2855018"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.11918"
                           xFract="0.25108768"
                           y3="2.11399"
                           yFract="0.25047275"
                           z3="6.35801"
                           zFract="0.28613906"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.09954"
                           xFract="0.24876066"
                           y3="6.30882"
                           yFract="0.74749052"
                           z3="6.35648"
                           zFract="0.28607021"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.43131"
                           xFract="0.99897038"
                           y3="2.10619"
                           yFract="0.24954858"
                           z3="4.18207"
                           zFract="0.18821197"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.11305"
                           xFract="0.25036137"
                           y3="4.22271"
                           yFract="0.50032109"
                           z3="4.18659"
                           zFract="0.18841539"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.16812"
                           xFract="0.25688626"
                           y3="8.42361"
                           yFract="0.99805806"
                           z3="8.46691"
                           zFract="0.38104905"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.24956"
                           xFract="0.50350237"
                           y3="8.42274"
                           yFract="0.99795498"
                           z3="6.31216"
                           zFract="0.28407561"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.33782"
                           xFract="0.75092654"
                           y3="4.2473"
                           yFract="0.5032346"
                           z3="8.39544"
                           zFract="0.37783258"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.01743"
                           xFract="0.00206517"
                           y3="6.2391"
                           yFract="0.73922986"
                           z3="8.54696"
                           zFract="0.38465167"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.11045"
                           xFract="0.25005332"
                           y3="8.42699"
                           yFract="0.99845853"
                           z3="4.19024"
                           zFract="0.18857966"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.05275"
                           xFract="0.00625"
                           y3="6.31252"
                           yFract="0.74792891"
                           z3="4.16411"
                           zFract="0.18740369"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3455"
                           xFract="0.75183649"
                           y3="4.27371"
                           yFract="0.50636374"
                           z3="4.20387"
                           zFract="0.18919307"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0243"
                           xFract="0.00287915"
                           y3="8.3871"
                           yFract="0.99373223"
                           z3="6.1419"
                           zFract="0.27641314"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.18847"
                           xFract="0.49626422"
                           y3="2.13084"
                           yFract="0.25246919"
                           z3="4.21697"
                           zFract="0.18978263"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.02035"
                           xFract="0.00241114"
                           y3="2.15741"
                           yFract="0.2556173"
                           z3="8.4544"
                           zFract="0.38048605"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3266"
                           xFract="0.74959716"
                           y3="2.11278"
                           yFract="0.25032938"
                           z3="6.38757"
                           zFract="0.2874694"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.21111"
                           xFract="0.49894668"
                           y3="2.12647"
                           yFract="0.25195142"
                           z3="8.49777"
                           zFract="0.38243789"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.22443"
                           xFract="0.50052488"
                           y3="6.31991"
                           yFract="0.7488045"
                           z3="8.47734"
                           zFract="0.38151845"/>
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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="0.02921"
                           xFract="0.0034609"
                           y3="2.04912"
                           yFract="0.24278673"
                           z3="6.34785"
                           zFract="0.28568182"/>
                     <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="2.10742"
                           xFract="0.24969431"
                           y3="8.42389"
                           yFract="0.99809123"
                           z3="6.41002"
                           zFract="0.28847975"/>
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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="8.24408"
                           xFract="0.97678673"
                           y3="0.08562"
                           yFract="0.01014455"
                           z3="4.16555"
                           zFract="0.1874685"/>
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                           xFract="0.01177844"
                           y3="0.07877"
                           yFract="0.00933294"
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                           zFract="0.4029874"/>
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                           xFract="0.2500"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.20">
                  <crystal>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.98543483"
                           y3="8.38532"
                           yFract="0.99352133"
                           z3="9.94651"
                           zFract="0.44763771"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.34651"
                           xFract="0.75195616"
                           y3="6.33974"
                           yFract="0.75115403"
                           z3="6.36815"
                           zFract="0.28659541"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.10592"
                           xFract="0.24951659"
                           y3="4.22686"
                           yFract="0.5008128"
                           z3="8.42778"
                           zFract="0.37928803"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21836"
                           xFract="0.49980569"
                           y3="6.34142"
                           yFract="0.75135308"
                           z3="4.21096"
                           zFract="0.18951215"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.00889"
                           xFract="0.00105332"
                           y3="4.21709"
                           yFract="0.49965521"
                           z3="6.35423"
                           zFract="0.28596895"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.24138"
                           xFract="0.7395"
                           y3="-0.00175"
                           yFract="-0.00020735"
                           z3="8.4705"
                           zFract="0.38121062"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.30003"
                           xFract="0.74644905"
                           y3="0.02236"
                           yFract="0.00264929"
                           z3="4.20139"
                           zFract="0.18908146"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21319"
                           xFract="0.49919313"
                           y3="4.23136"
                           yFract="0.50134597"
                           z3="6.3557"
                           zFract="0.2860351"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.11855"
                           xFract="0.25101303"
                           y3="2.11331"
                           yFract="0.25039218"
                           z3="6.35566"
                           zFract="0.2860333"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10055"
                           xFract="0.24888033"
                           y3="6.30821"
                           yFract="0.74741825"
                           z3="6.3555"
                           zFract="0.2860261"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.4285"
                           xFract="0.99863744"
                           y3="2.10644"
                           yFract="0.2495782"
                           z3="4.18547"
                           zFract="0.18836499"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.10969"
                           xFract="0.24996327"
                           y3="4.22433"
                           yFract="0.50051303"
                           z3="4.18994"
                           zFract="0.18856616"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1625"
                           xFract="0.25622038"
                           y3="8.42074"
                           yFract="0.99771801"
                           z3="8.47109"
                           zFract="0.38123717"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.24819"
                           xFract="0.50334005"
                           y3="8.42133"
                           yFract="0.99778791"
                           z3="6.31786"
                           zFract="0.28433213"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.34649"
                           xFract="0.75195379"
                           y3="4.24814"
                           yFract="0.50333412"
                           z3="8.39825"
                           zFract="0.37795905"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a25"
                           x3="0.01732"
                           xFract="0.00205213"
                           y3="6.24656"
                           yFract="0.74011374"
                           z3="8.54147"
                           zFract="0.38440459"/>
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                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.11206"
                           xFract="0.25024408"
                           y3="8.42499"
                           yFract="0.99822156"
                           z3="4.1918"
                           zFract="0.18864986"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.05186"
                           xFract="0.00614455"
                           y3="6.31141"
                           yFract="0.74779739"
                           z3="4.16582"
                           zFract="0.18748065"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a34"
                           x3="6.34756"
                           xFract="0.75208057"
                           y3="4.27435"
                           yFract="0.50643957"
                           z3="4.20814"
                           zFract="0.18938524"/>
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                           id="a35"
                           x3="0.02702"
                           xFract="0.00320142"
                           y3="8.38575"
                           yFract="0.99357227"
                           z3="6.14651"
                           zFract="0.27662061"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.19041"
                           xFract="0.49649408"
                           y3="2.12929"
                           yFract="0.25228555"
                           z3="4.21696"
                           zFract="0.18978218"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.01776"
                           xFract="0.00210427"
                           y3="2.15509"
                           yFract="0.25534242"
                           z3="8.46208"
                           zFract="0.38083168"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.32925"
                           xFract="0.74991114"
                           y3="2.11224"
                           yFract="0.2502654"
                           z3="6.38297"
                           zFract="0.28726238"/>
                     <atom elementType="Zn"
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                           x3="4.21281"
                           xFract="0.4991481"
                           y3="2.12421"
                           yFract="0.25168365"
                           z3="8.4974"
                           zFract="0.38242124"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.22816"
                           xFract="0.50096682"
                           y3="6.32634"
                           yFract="0.74956635"
                           z3="8.47927"
                           zFract="0.38160531"/>
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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="0.02865"
                           xFract="0.00339455"
                           y3="2.04989"
                           yFract="0.24287796"
                           z3="6.36038"
                           zFract="0.28624572"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.10717"
                           xFract="0.24966469"
                           y3="8.42523"
                           yFract="0.99825"
                           z3="6.42513"
                           zFract="0.28915977"/>
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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="8.24162"
                           xFract="0.97649526"
                           y3="0.08416"
                           yFract="0.00997156"
                           z3="4.16725"
                           zFract="0.187545"/>
                     <atom elementType="O"
                           id="a48"
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                     <bond atomRefs2="a24 a69" order="S"/>
                     <bond atomRefs2="a24 a64" order="S"/>
                     <bond atomRefs2="a24 a66" order="S"/>
                     <bond atomRefs2="a24 a49" order="S"/>
                     <bond atomRefs2="a24 a76" order="S"/>
                     <bond atomRefs2="a25 a71" order="S"/>
                     <bond atomRefs2="a25 a68" order="S"/>
                     <bond atomRefs2="a26 a69" order="S"/>
                     <bond atomRefs2="a26 a64" order="S"/>
                     <bond atomRefs2="a26 a62" order="S"/>
                     <bond atomRefs2="a26 a70" order="S"/>
                     <bond atomRefs2="a26 a72" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a27 a49" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a42" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a28 a70" order="S"/>
                     <bond atomRefs2="a29 a44" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a29 a56" order="S"/>
                     <bond atomRefs2="a30 a74" order="S"/>
                     <bond atomRefs2="a30 a52" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a30 a72" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a31 a63" order="S"/>
                     <bond atomRefs2="a31 a70" order="S"/>
                     <bond atomRefs2="a32 a66" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a67" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a33 a42" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a34 a74" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a39 a61" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a71" 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.22">
                  <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="8.31775"
                           xFract="0.9855154"
                           y3="8.39472"
                           yFract="0.99463507"
                           z3="9.97809"
                           zFract="0.44905896"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.34761"
                           xFract="0.75208649"
                           y3="6.34044"
                           yFract="0.75123697"
                           z3="6.36474"
                           zFract="0.28644194"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.10046"
                           xFract="0.24886967"
                           y3="4.22739"
                           yFract="0.50087559"
                           z3="8.42902"
                           zFract="0.37934383"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21899"
                           xFract="0.49988033"
                           y3="6.34159"
                           yFract="0.75137322"
                           z3="4.20842"
                           zFract="0.18939784"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.00708"
                           xFract="0.00083886"
                           y3="4.2121"
                           yFract="0.49906398"
                           z3="6.35698"
                           zFract="0.28609271"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.24319"
                           xFract="0.73971445"
                           y3="-0.00747"
                           yFract="-0.00088507"
                           z3="8.47674"
                           zFract="0.38149145"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3056"
                           xFract="0.747109"
                           y3="0.02103"
                           yFract="0.00249171"
                           z3="4.20759"
                           zFract="0.18936049"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21333"
                           xFract="0.49920972"
                           y3="4.23303"
                           yFract="0.50154384"
                           z3="6.36609"
                           zFract="0.2865027"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.11697"
                           xFract="0.25082583"
                           y3="2.11167"
                           yFract="0.25019787"
                           z3="6.3558"
                           zFract="0.2860396"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10076"
                           xFract="0.24890521"
                           y3="6.30831"
                           yFract="0.74743009"
                           z3="6.35443"
                           zFract="0.28597795"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.42602"
                           xFract="0.9983436"
                           y3="2.1060"
                           yFract="0.24952607"
                           z3="4.1900"
                           zFract="0.18856886"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.10672"
                           xFract="0.24961137"
                           y3="4.22675"
                           yFract="0.50079976"
                           z3="4.19204"
                           zFract="0.18866067"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.15806"
                           xFract="0.25569431"
                           y3="8.41923"
                           yFract="0.9975391"
                           z3="8.47525"
                           zFract="0.38142439"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.24686"
                           xFract="0.50318246"
                           y3="8.42016"
                           yFract="0.99764929"
                           z3="6.32137"
                           zFract="0.2844901"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.35287"
                           xFract="0.75270972"
                           y3="4.24937"
                           yFract="0.50347986"
                           z3="8.40054"
                           zFract="0.37806211"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0172"
                           xFract="0.00203791"
                           y3="6.25229"
                           yFract="0.74079265"
                           z3="8.5365"
                           zFract="0.38418092"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.11277"
                           xFract="0.2503282"
                           y3="8.42272"
                           yFract="0.99795261"
                           z3="4.19534"
                           zFract="0.18880918"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0508"
                           xFract="0.00601896"
                           y3="6.31074"
                           yFract="0.74771801"
                           z3="4.16789"
                           zFract="0.18757381"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.34885"
                           xFract="0.75223341"
                           y3="4.27529"
                           yFract="0.50655095"
                           z3="4.2110"
                           zFract="0.18951395"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.02965"
                           xFract="0.00351303"
                           y3="8.38426"
                           yFract="0.99339573"
                           z3="6.15585"
                           zFract="0.27704095"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.19216"
                           xFract="0.49670142"
                           y3="2.12839"
                           yFract="0.25217891"
                           z3="4.21621"
                           zFract="0.18974842"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0155"
                           xFract="0.00183649"
                           y3="2.1527"
                           yFract="0.25505924"
                           z3="8.47181"
                           zFract="0.38126958"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.33277"
                           xFract="0.7503282"
                           y3="2.11076"
                           yFract="0.25009005"
                           z3="6.37847"
                           zFract="0.28705986"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.21347"
                           xFract="0.4992263"
                           y3="2.12547"
                           yFract="0.25183294"
                           z3="8.49593"
                           zFract="0.38235509"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.22978"
                           xFract="0.50115877"
                           y3="6.32807"
                           yFract="0.74977133"
                           z3="8.4805"
                           zFract="0.38166067"/>
                     <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="0.02702"
                           xFract="0.00320142"
                           y3="2.05123"
                           yFract="0.24303673"
                           z3="6.36988"
                           zFract="0.28667327"/>
                     <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="2.10709"
                           xFract="0.24965521"
                           y3="8.42612"
                           yFract="0.99835545"
                           z3="6.43785"
                           zFract="0.28973222"/>
                     <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="8.2390"
                           xFract="0.97618483"
                           y3="0.08402"
                           yFract="0.00995498"
                           z3="4.1683"
                           zFract="0.18759226"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.10082"
                           xFract="0.0119455"
                           y3="0.09357"
                           yFract="0.01108649"
                           z3="9.04678"
                           zFract="0.40714581"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24724052"
                           y3="2.13323"
                           yFract="0.25275237"
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                           zFract="0.19233753"/>
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                           xFract="0.25182346"
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                           yFract="0.24931872"
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                           zFract="0.38168632"/>
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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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                           yFract="0.24793957"
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                           yFract="0.0000"
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                           yFract="0.2500"
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                           xFract="0.74905924"
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                           xFract="0.2500"
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                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           xFract="0.25064336"
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                           yFract="0.49936967"
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                           xFract="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.23">
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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="0.98557346"
                           y3="8.39831"
                           yFract="0.99506043"
                           z3="9.99341"
                           zFract="0.44974842"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="6.34823"
                           xFract="0.75215995"
                           y3="6.34128"
                           yFract="0.75133649"
                           z3="6.36327"
                           zFract="0.28637579"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.09943"
                           xFract="0.24874763"
                           y3="4.22786"
                           yFract="0.50093128"
                           z3="8.42897"
                           zFract="0.37934158"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21945"
                           xFract="0.49993483"
                           y3="6.34119"
                           yFract="0.75132583"
                           z3="4.20779"
                           zFract="0.18936949"/>
                     <atom elementType="Ni"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="0.00701"
                           xFract="0.00083057"
                           y3="4.21067"
                           yFract="0.49889455"
                           z3="6.3570"
                           zFract="0.28609361"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.2448"
                           xFract="0.73990521"
                           y3="-0.00855"
                           yFract="-0.00101303"
                           z3="8.47803"
                           zFract="0.3815495"/>
                     <atom elementType="Ni"
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                           x3="6.30704"
                           xFract="0.74727962"
                           y3="0.02048"
                           yFract="0.00242654"
                           z3="4.2102"
                           zFract="0.18947795"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21333"
                           xFract="0.49920972"
                           y3="4.23354"
                           yFract="0.50160427"
                           z3="6.36791"
                           zFract="0.28658461"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.11637"
                           xFract="0.25075474"
                           y3="2.11078"
                           yFract="0.25009242"
                           z3="6.3571"
                           zFract="0.28609811"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10056"
                           xFract="0.24888152"
                           y3="6.30865"
                           yFract="0.74747038"
                           z3="6.35433"
                           zFract="0.28597345"/>
                     <atom elementType="Mg"
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                           x3="8.42564"
                           xFract="0.99829858"
                           y3="2.10549"
                           yFract="0.24946564"
                           z3="4.19161"
                           zFract="0.18864131"/>
                     <atom elementType="Mg"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1062"
                           xFract="0.24954976"
                           y3="4.22779"
                           yFract="0.50092299"
                           z3="4.19216"
                           zFract="0.18866607"/>
                     <atom elementType="Mg"
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                           x3="2.15692"
                           xFract="0.25555924"
                           y3="8.41944"
                           yFract="0.99756398"
                           z3="8.47784"
                           zFract="0.38154095"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.24648"
                           xFract="0.50313744"
                           y3="8.41999"
                           yFract="0.99762915"
                           z3="6.32177"
                           zFract="0.2845081"/>
                     <atom elementType="Mg"
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                           x3="6.35381"
                           xFract="0.75282109"
                           y3="4.24982"
                           yFract="0.50353318"
                           z3="8.40115"
                           zFract="0.37808956"/>
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                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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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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                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.01715"
                           xFract="0.00203199"
                           y3="6.25393"
                           yFract="0.74098697"
                           z3="8.53516"
                           zFract="0.38412061"/>
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                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a28"
                           x3="2.11254"
                           xFract="0.25030095"
                           y3="8.4220"
                           yFract="0.9978673"
                           z3="4.19737"
                           zFract="0.18890054"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.05041"
                           xFract="0.00597275"
                           y3="6.31074"
                           yFract="0.74771801"
                           z3="4.1690"
                           zFract="0.18762376"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75220735"
                           y3="4.27579"
                           yFract="0.50661019"
                           z3="4.21131"
                           zFract="0.1895279"/>
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                           xFract="0.00357583"
                           y3="8.38346"
                           yFract="0.99330095"
                           z3="6.16066"
                           zFract="0.27725743"/>
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                           xFract="0.49674526"
                           y3="2.12848"
                           yFract="0.25218957"
                           z3="4.21585"
                           zFract="0.18973222"/>
                     <atom elementType="Zn"
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                     <bond atomRefs2="a36 a60" order="S"/>
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                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
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                     <bond atomRefs2="a38 a48" order="S"/>
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                     <bond atomRefs2="a39 a61" order="S"/>
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                     <bond atomRefs2="a40 a61" order="S"/>
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                     <bond atomRefs2="a41 a71" 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.25">
                  <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="8.3200"
                           xFract="0.98578199"
                           y3="8.41121"
                           yFract="0.99658886"
                           z3="10.04842"
                           zFract="0.45222412"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.35046"
                           xFract="0.75242417"
                           y3="6.3443"
                           yFract="0.75169431"
                           z3="6.35803"
                           zFract="0.28613996"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.09575"
                           xFract="0.24831161"
                           y3="4.22952"
                           yFract="0.50112796"
                           z3="8.42881"
                           zFract="0.37933438"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22107"
                           xFract="0.50012678"
                           y3="6.33975"
                           yFract="0.75115521"
                           z3="4.20552"
                           zFract="0.18926733"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.00679"
                           xFract="0.0008045"
                           y3="4.20551"
                           yFract="0.49828318"
                           z3="6.35708"
                           zFract="0.28609721"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.25056"
                           xFract="0.74058768"
                           y3="-0.01245"
                           yFract="-0.00147512"
                           z3="8.48266"
                           zFract="0.38175788"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.31222"
                           xFract="0.74789336"
                           y3="0.01852"
                           yFract="0.00219431"
                           z3="4.21956"
                           zFract="0.18989919"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21331"
                           xFract="0.49920735"
                           y3="4.2354"
                           yFract="0.50182464"
                           z3="6.37443"
                           zFract="0.28687804"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.11425"
                           xFract="0.25050355"
                           y3="2.10761"
                           yFract="0.24971682"
                           z3="6.36175"
                           zFract="0.28630738"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.09988"
                           xFract="0.24880095"
                           y3="6.30986"
                           yFract="0.74761374"
                           z3="6.35399"
                           zFract="0.28595815"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.42428"
                           xFract="0.99813744"
                           y3="2.10366"
                           yFract="0.24924882"
                           z3="4.19738"
                           zFract="0.18890099"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.10435"
                           xFract="0.24933057"
                           y3="4.23152"
                           yFract="0.50136493"
                           z3="4.19261"
                           zFract="0.18868632"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.15286"
                           xFract="0.2550782"
                           y3="8.4202"
                           yFract="0.99765403"
                           z3="8.48711"
                           zFract="0.38195815"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.24511"
                           xFract="0.50297512"
                           y3="8.41935"
                           yFract="0.99755332"
                           z3="6.32322"
                           zFract="0.28457336"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.35718"
                           xFract="0.75322038"
                           y3="4.25145"
                           yFract="0.5037263"
                           z3="8.40334"
                           zFract="0.37818812"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.01698"
                           xFract="0.00201185"
                           y3="6.25983"
                           yFract="0.74168602"
                           z3="8.53037"
                           zFract="0.38390504"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.11172"
                           xFract="0.25020379"
                           y3="8.41939"
                           yFract="0.99755806"
                           z3="4.20467"
                           zFract="0.18922907"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.04899"
                           xFract="0.0058045"
                           y3="6.31075"
                           yFract="0.74771919"
                           z3="4.17298"
                           zFract="0.18780288"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.34782"
                           xFract="0.75211137"
                           y3="4.27757"
                           yFract="0.50682109"
                           z3="4.21242"
                           zFract="0.18957786"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.03209"
                           xFract="0.00380213"
                           y3="8.38058"
                           yFract="0.99295972"
                           z3="6.17791"
                           zFract="0.27803375"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.19384"
                           xFract="0.49690047"
                           y3="2.1288"
                           yFract="0.25222749"
                           z3="4.21457"
                           zFract="0.18967462"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.01246"
                           xFract="0.0014763"
                           y3="2.14483"
                           yFract="0.25412678"
                           z3="8.4949"
                           zFract="0.38230873"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.33829"
                           xFract="0.75098223"
                           y3="2.10646"
                           yFract="0.24958057"
                           z3="6.37446"
                           zFract="0.28687939"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.21243"
                           xFract="0.49910308"
                           y3="2.13325"
                           yFract="0.25275474"
                           z3="8.49148"
                           zFract="0.38215482"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.2276"
                           xFract="0.50090047"
                           y3="6.32161"
                           yFract="0.74900592"
                           z3="8.48096"
                           zFract="0.38168137"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="0.02286"
                           xFract="0.00270853"
                           y3="2.05189"
                           yFract="0.24311493"
                           z3="6.37692"
                           zFract="0.2869901"/>
                     <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="2.10508"
                           xFract="0.24941706"
                           y3="8.42617"
                           yFract="0.99836137"
                           z3="6.45079"
                           zFract="0.29031458"/>
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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="8.23758"
                           xFract="0.97601659"
                           y3="0.08603"
                           yFract="0.01019313"
                           z3="4.17393"
                           zFract="0.18784563"/>
                     <atom elementType="O"
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                           x3="0.09844"
                           xFract="0.01166351"
                           y3="0.1104"
                           yFract="0.01308057"
                           z3="9.10277"
                           zFract="0.40966562"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24676659"
                           y3="2.12364"
                           yFract="0.25161611"
                           z3="4.2731"
                           zFract="0.19230873"/>
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                           xFract="0.25268246"
                           y3="2.09372"
                           yFract="0.24807109"
                           z3="8.4850"
                           zFract="0.38186319"/>
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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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                           xFract="0.49881635"
                           y3="2.09036"
                           yFract="0.24767299"
                           z3="6.34426"
                           zFract="0.28552025"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75292062"
                           y3="8.40338"
                           yFract="0.99566114"
                           z3="6.42417"
                           zFract="0.28911656"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.51579502"
                           y3="8.42804"
                           yFract="0.99858294"
                           z3="4.23534"
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                     <atom elementType="O"
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                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a61" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a71" 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.27">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="8.33009"
                           xFract="0.98697749"
                           y3="8.42811"
                           yFract="0.99859123"
                           z3="10.07715"
                           zFract="0.4535171"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.35195"
                           xFract="0.75260071"
                           y3="6.34541"
                           yFract="0.75182583"
                           z3="6.3578"
                           zFract="0.28612961"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.09438"
                           xFract="0.24814929"
                           y3="4.23139"
                           yFract="0.50134953"
                           z3="8.42677"
                           zFract="0.37924257"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22271"
                           xFract="0.50032109"
                           y3="6.33812"
                           yFract="0.75096209"
                           z3="4.20753"
                           zFract="0.18935779"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.00848"
                           xFract="0.00100474"
                           y3="4.20353"
                           yFract="0.49804858"
                           z3="6.35945"
                           zFract="0.28620387"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.25632"
                           xFract="0.74127014"
                           y3="-0.0129"
                           yFract="-0.00152844"
                           z3="8.48563"
                           zFract="0.38189154"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.30761"
                           xFract="0.74734716"
                           y3="0.0200"
                           yFract="0.00236967"
                           z3="4.22314"
                           zFract="0.19006031"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2140"
                           xFract="0.4992891"
                           y3="4.23605"
                           yFract="0.50190166"
                           z3="6.36827"
                           zFract="0.28660081"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.11344"
                           xFract="0.25040758"
                           y3="2.10553"
                           yFract="0.24947038"
                           z3="6.36934"
                           zFract="0.28664896"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.09878"
                           xFract="0.24867062"
                           y3="6.31112"
                           yFract="0.74776303"
                           z3="6.35773"
                           zFract="0.28612646"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.42628"
                           xFract="0.99837441"
                           y3="2.10098"
                           yFract="0.24893128"
                           z3="4.19941"
                           zFract="0.18899235"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.10549"
                           xFract="0.24946564"
                           y3="4.23306"
                           yFract="0.50154739"
                           z3="4.19107"
                           zFract="0.18861701"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.15351"
                           xFract="0.25515521"
                           y3="8.42119"
                           yFract="0.99777133"
                           z3="8.50206"
                           zFract="0.38263096"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.24425"
                           xFract="0.50287322"
                           y3="8.41972"
                           yFract="0.99759716"
                           z3="6.32559"
                           zFract="0.28468002"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.35747"
                           xFract="0.75325474"
                           y3="4.25273"
                           yFract="0.50387796"
                           z3="8.40432"
                           zFract="0.37823222"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.01668"
                           xFract="0.0019763"
                           y3="6.2667"
                           yFract="0.7425"
                           z3="8.52906"
                           zFract="0.38384608"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1087"
                           xFract="0.24984597"
                           y3="8.41941"
                           yFract="0.99756043"
                           z3="4.21142"
                           zFract="0.18953285"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.04783"
                           xFract="0.00566706"
                           y3="6.3115"
                           yFract="0.74780806"
                           z3="4.17796"
                           zFract="0.188027"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.34504"
                           xFract="0.75178199"
                           y3="4.27881"
                           yFract="0.50696801"
                           z3="4.21165"
                           zFract="0.1895432"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0297"
                           xFract="0.00351896"
                           y3="8.37693"
                           yFract="0.99252725"
                           z3="6.19177"
                           zFract="0.27865752"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.19348"
                           xFract="0.49685782"
                           y3="2.12984"
                           yFract="0.25235071"
                           z3="4.21502"
                           zFract="0.18969487"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.01091"
                           xFract="0.00129265"
                           y3="2.14128"
                           yFract="0.25370616"
                           z3="8.51512"
                           zFract="0.38321872"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.33948"
                           xFract="0.75112322"
                           y3="2.10388"
                           yFract="0.24927488"
                           z3="6.37756"
                           zFract="0.2870189"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.21128"
                           xFract="0.49896682"
                           y3="2.13795"
                           yFract="0.25331161"
                           z3="8.48841"
                           zFract="0.38201665"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.22384"
                           xFract="0.50045498"
                           y3="6.31573"
                           yFract="0.74830924"
                           z3="8.48015"
                           zFract="0.38164491"/>
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                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="0.02011"
                           xFract="0.0023827"
                           y3="2.04803"
                           yFract="0.24265758"
                           z3="6.3775"
                           zFract="0.2870162"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.10045"
                           xFract="0.24886848"
                           y3="8.42447"
                           yFract="0.99815995"
                           z3="6.45164"
                           zFract="0.29035284"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.97656635"
                           y3="0.08526"
                           yFract="0.0101019"
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                           zFract="0.18840279"/>
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                           xFract="0.01106991"
                           y3="0.12419"
                           yFract="0.01471445"
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                           z3="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.28">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.98718957"
                           y3="8.43152"
                           yFract="0.99899526"
                           z3="10.08577"
                           zFract="0.45390504"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3522"
                           xFract="0.75263033"
                           y3="6.34537"
                           yFract="0.75182109"
                           z3="6.35819"
                           zFract="0.28614716"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.09421"
                           xFract="0.24812915"
                           y3="4.23172"
                           yFract="0.50138863"
                           z3="8.42632"
                           zFract="0.37922232"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22298"
                           xFract="0.50035308"
                           y3="6.33788"
                           yFract="0.75093365"
                           z3="4.20822"
                           zFract="0.18938884"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.00887"
                           xFract="0.00105095"
                           y3="4.20318"
                           yFract="0.49800711"
                           z3="6.36021"
                           zFract="0.28623807"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.25734"
                           xFract="0.741391"
                           y3="-0.0130"
                           yFract="-0.00154028"
                           z3="8.48639"
                           zFract="0.38192574"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.30683"
                           xFract="0.74725474"
                           y3="0.0204"
                           yFract="0.00241706"
                           z3="4.22354"
                           zFract="0.19007831"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21421"
                           xFract="0.49931398"
                           y3="4.2361"
                           yFract="0.50190758"
                           z3="6.36652"
                           zFract="0.28652205"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.11321"
                           xFract="0.25038033"
                           y3="2.10512"
                           yFract="0.2494218"
                           z3="6.37107"
                           zFract="0.28672682"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.09851"
                           xFract="0.24863863"
                           y3="6.31137"
                           yFract="0.74779265"
                           z3="6.35874"
                           zFract="0.28617192"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.42687"
                           xFract="0.99844431"
                           y3="2.10031"
                           yFract="0.2488519"
                           z3="4.19972"
                           zFract="0.1890063"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1058"
                           xFract="0.24950237"
                           y3="4.23322"
                           yFract="0.50156635"
                           z3="4.19072"
                           zFract="0.18860126"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.15384"
                           xFract="0.25519431"
                           y3="8.42129"
                           yFract="0.99778318"
                           z3="8.50541"
                           zFract="0.38278173"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.24406"
                           xFract="0.50285071"
                           y3="8.41978"
                           yFract="0.99760427"
                           z3="6.32635"
                           zFract="0.28471422"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.35747"
                           xFract="0.75325474"
                           y3="4.25297"
                           yFract="0.5039064"
                           z3="8.40449"
                           zFract="0.37823987"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a25"
                           x3="0.01659"
                           xFract="0.00196564"
                           y3="6.26827"
                           yFract="0.74268602"
                           z3="8.52898"
                           zFract="0.38384248"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.10789"
                           xFract="0.24975"
                           y3="8.4196"
                           yFract="0.99758294"
                           z3="4.21279"
                           zFract="0.18959451"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.04759"
                           xFract="0.00563863"
                           y3="6.31168"
                           yFract="0.74782938"
                           z3="4.17902"
                           zFract="0.18807471"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a34"
                           x3="6.34454"
                           xFract="0.75172275"
                           y3="4.27899"
                           yFract="0.50698934"
                           z3="4.21147"
                           zFract="0.1895351"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.02892"
                           xFract="0.00342654"
                           y3="8.37621"
                           yFract="0.99244194"
                           z3="6.1945"
                           zFract="0.27878038"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.19331"
                           xFract="0.49683768"
                           y3="2.1300"
                           yFract="0.25236967"
                           z3="4.21527"
                           zFract="0.18970612"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.01063"
                           xFract="0.00125948"
                           y3="2.14087"
                           yFract="0.25365758"
                           z3="8.51941"
                           zFract="0.38341179"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.33961"
                           xFract="0.75113863"
                           y3="2.10345"
                           yFract="0.24922393"
                           z3="6.3786"
                           zFract="0.28706571"/>
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                           id="a40"
                           x3="4.21112"
                           xFract="0.49894787"
                           y3="2.13879"
                           yFract="0.25341114"
                           z3="8.48794"
                           zFract="0.3819955"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.22306"
                           xFract="0.50036256"
                           y3="6.31469"
                           yFract="0.74818602"
                           z3="8.47996"
                           zFract="0.38163636"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.0196"
                           xFract="0.00232227"
                           y3="2.04704"
                           yFract="0.24254028"
                           z3="6.37786"
                           zFract="0.2870324"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.09943"
                           xFract="0.24874763"
                           y3="8.42403"
                           yFract="0.99810782"
                           z3="6.45169"
                           zFract="0.29035509"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                     <bond atomRefs2="a22 a74" order="S"/>
                     <bond atomRefs2="a22 a79" order="S"/>
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                     <bond atomRefs2="a23 a74" order="S"/>
                     <bond atomRefs2="a23 a60" order="S"/>
                     <bond atomRefs2="a23 a54" order="S"/>
                     <bond atomRefs2="a23 a59" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a24 a69" order="S"/>
                     <bond atomRefs2="a24 a64" order="S"/>
                     <bond atomRefs2="a24 a66" order="S"/>
                     <bond atomRefs2="a24 a49" order="S"/>
                     <bond atomRefs2="a24 a76" order="S"/>
                     <bond atomRefs2="a25 a71" order="S"/>
                     <bond atomRefs2="a25 a68" order="S"/>
                     <bond atomRefs2="a26 a69" order="S"/>
                     <bond atomRefs2="a26 a64" order="S"/>
                     <bond atomRefs2="a26 a62" order="S"/>
                     <bond atomRefs2="a26 a70" order="S"/>
                     <bond atomRefs2="a26 a72" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a27 a49" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a42" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a28 a70" order="S"/>
                     <bond atomRefs2="a29 a44" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a29 a56" order="S"/>
                     <bond atomRefs2="a30 a74" order="S"/>
                     <bond atomRefs2="a30 a72" order="S"/>
                     <bond atomRefs2="a30 a52" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a31 a63" order="S"/>
                     <bond atomRefs2="a31 a70" order="S"/>
                     <bond atomRefs2="a32 a66" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a67" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a33 a42" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a34 a74" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a61" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a71" 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.30">
                  <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="8.33952"
                           xFract="0.98809479"
                           y3="0.00611"
                           yFract="0.00072393"
                           z3="10.12258"
                           zFract="0.45556166"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.35326"
                           xFract="0.75275592"
                           y3="6.34518"
                           yFract="0.75179858"
                           z3="6.35983"
                           zFract="0.28622097"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.09346"
                           xFract="0.24804028"
                           y3="4.23314"
                           yFract="0.50155687"
                           z3="8.4244"
                           zFract="0.37913591"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22414"
                           xFract="0.50049052"
                           y3="6.33684"
                           yFract="0.75081043"
                           z3="4.21114"
                           zFract="0.18952025"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01053"
                           xFract="0.00124763"
                           y3="4.20172"
                           yFract="0.49783412"
                           z3="6.36346"
                           zFract="0.28638434"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.26171"
                           xFract="0.74190877"
                           y3="-0.01344"
                           yFract="-0.00159242"
                           z3="8.48961"
                           zFract="0.38207066"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.30352"
                           xFract="0.74686256"
                           y3="0.0221"
                           yFract="0.00261848"
                           z3="4.22523"
                           zFract="0.19015437"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21512"
                           xFract="0.4994218"
                           y3="4.23634"
                           yFract="0.50193602"
                           z3="6.35906"
                           zFract="0.28618632"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.11223"
                           xFract="0.25026422"
                           y3="2.10341"
                           yFract="0.24921919"
                           z3="6.37843"
                           zFract="0.28705806"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.09735"
                           xFract="0.24850118"
                           y3="6.31244"
                           yFract="0.74791943"
                           z3="6.36302"
                           zFract="0.28636454"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.42938"
                           xFract="0.99874171"
                           y3="2.09747"
                           yFract="0.2485154"
                           z3="4.20101"
                           zFract="0.18906436"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.10712"
                           xFract="0.24965877"
                           y3="4.23391"
                           yFract="0.5016481"
                           z3="4.18923"
                           zFract="0.1885342"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.15528"
                           xFract="0.25536493"
                           y3="8.42173"
                           yFract="0.99783531"
                           z3="8.51978"
                           zFract="0.38342844"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.24323"
                           xFract="0.50275237"
                           y3="8.42003"
                           yFract="0.99763389"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.35746"
                           xFract="0.75325355"
                           y3="4.25398"
                           yFract="0.50402607"
                           z3="8.40525"
                           zFract="0.37827408"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0162"
                           xFract="0.00191943"
                           y3="6.27501"
                           yFract="0.7434846"
                           z3="8.52866"
                           zFract="0.38382808"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.10447"
                           xFract="0.24934479"
                           y3="8.4204"
                           yFract="0.99767773"
                           z3="4.21867"
                           zFract="0.18985914"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.04656"
                           xFract="0.00551659"
                           y3="6.31242"
                           yFract="0.74791706"
                           z3="4.18351"
                           zFract="0.18827678"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.34237"
                           xFract="0.75146564"
                           y3="4.27977"
                           yFract="0.50708175"
                           z3="4.21073"
                           zFract="0.1895018"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.02561"
                           xFract="0.00303436"
                           y3="8.37313"
                           yFract="0.99207701"
                           z3="6.20613"
                           zFract="0.27930378"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.19258"
                           xFract="0.49675118"
                           y3="2.1307"
                           yFract="0.25245261"
                           z3="4.21635"
                           zFract="0.18975473"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.00942"
                           xFract="0.00111611"
                           y3="2.13912"
                           yFract="0.25345024"
                           z3="8.53775"
                           zFract="0.38423717"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.34018"
                           xFract="0.75120616"
                           y3="2.10163"
                           yFract="0.24900829"
                           z3="6.38307"
                           zFract="0.28726688"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2104"
                           xFract="0.49886256"
                           y3="2.1424"
                           yFract="0.25383886"
                           z3="8.48592"
                           zFract="0.38190459"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.21972"
                           xFract="0.49996682"
                           y3="6.31025"
                           yFract="0.74765995"
                           z3="8.47916"
                           zFract="0.38160036"/>
                     <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="0.01745"
                           xFract="0.00206754"
                           y3="2.04282"
                           yFract="0.24204028"
                           z3="6.37939"
                           zFract="0.28710126"/>
                     <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="2.09508"
                           xFract="0.24823223"
                           y3="8.42212"
                           yFract="0.99788152"
                           z3="6.45191"
                           zFract="0.29036499"/>
                     <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="8.24728"
                           xFract="0.97716588"
                           y3="0.08303"
                           yFract="0.00983768"
                           z3="4.20101"
                           zFract="0.18906436"/>
                     <atom elementType="O"
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                           x3="0.09294"
                           xFract="0.01101185"
                           y3="0.14401"
                           yFract="0.0170628"
                           z3="9.17404"
                           zFract="0.41287309"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24651303"
                           y3="2.1057"
                           yFract="0.24949052"
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                           xFract="0.25534716"
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                           yFract="0.24766943"
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           yFract="0.24727844"
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                           yFract="0.99499645"
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                           yFract="0.0000"
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                           xFract="0.49977962"
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                           xFract="0.7500"
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                           yFract="0.2500"
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                           xFract="0.74567062"
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                           yFract="0.24658886"
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                           xFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.0001718"
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                           yFract="0.74632583"
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                           xFract="0.2500"
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                           yFract="0.5000"
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                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.25135427"
                           y3="4.21203"
                           yFract="0.49905569"
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                           xFract="0.0000"
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                           yFract="0.5000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               </molecule>
               <molecule id="calculation.position.31">
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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="0.98827251"
                           y3="0.00852"
                           yFract="0.00100948"
                           z3="10.12532"
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                           xFract="0.7500"
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                           yFract="0.7500"
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                           xFract="0.75275829"
                           y3="6.3445"
                           yFract="0.75171801"
                           z3="6.36089"
                           zFract="0.28626868"/>
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                           x3="2.09353"
                           xFract="0.24804858"
                           y3="4.23303"
                           yFract="0.50154384"
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                           y3="6.33712"
                           yFract="0.7508436"
                           z3="4.21182"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.00125829"
                           y3="4.20141"
                           yFract="0.49779739"
                           z3="6.36438"
                           zFract="0.28642574"/>
                     <atom elementType="Ni"
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                           x3="6.26145"
                           xFract="0.74187796"
                           y3="-0.01389"
                           yFract="-0.00164573"
                           z3="8.49048"
                           zFract="0.38210981"/>
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                           xFract="0.74702014"
                           y3="0.0220"
                           yFract="0.00260664"
                           z3="4.22493"
                           zFract="0.19014086"/>
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                           x3="4.21527"
                           xFract="0.49943957"
                           y3="4.23619"
                           yFract="0.50191825"
                           z3="6.35844"
                           zFract="0.28615842"/>
                     <atom elementType="Mg"
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                           x3="2.11173"
                           xFract="0.25020498"
                           y3="2.10318"
                           yFract="0.24919194"
                           z3="6.37935"
                           zFract="0.28709946"/>
                     <atom elementType="Mg"
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                           x3="2.09707"
                           xFract="0.24846801"
                           y3="6.31252"
                           yFract="0.74792891"
                           z3="6.36368"
                           zFract="0.28639424"/>
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                           xFract="0.9987891"
                           y3="2.09696"
                           yFract="0.24845498"
                           z3="4.20122"
                           zFract="0.18907381"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
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                           x3="2.1071"
                           xFract="0.2496564"
                           y3="4.23369"
                           yFract="0.50162204"
                           z3="4.18936"
                           zFract="0.18854005"/>
                     <atom elementType="Mg"
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                           x3="2.15568"
                           xFract="0.25541232"
                           y3="8.42143"
                           yFract="0.99779976"
                           z3="8.52113"
                           zFract="0.3834892"/>
                     <atom elementType="Mg"
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                           x3="4.24306"
                           xFract="0.50273223"
                           y3="8.41986"
                           yFract="0.99761374"
                           z3="6.33061"
                           zFract="0.28490594"/>
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                           xFract="0.75327251"
                           y3="4.25402"
                           yFract="0.50403081"
                           z3="8.40536"
                           zFract="0.37827903"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
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                           xFract="0.7500"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
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                           xFract="0.00191351"
                           y3="6.2760"
                           yFract="0.7436019"
                           z3="8.52885"
                           zFract="0.38383663"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.10385"
                           xFract="0.24927133"
                           y3="8.42077"
                           yFract="0.99772156"
                           z3="4.2192"
                           zFract="0.18988299"/>
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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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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
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                           xFract="0.00550237"
                           y3="6.31244"
                           yFract="0.74791943"
                           z3="4.18386"
                           zFract="0.18829253"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
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                           xFract="0.75150474"
                           y3="4.27959"
                           yFract="0.50706043"
                           z3="4.21081"
                           zFract="0.1895054"/>
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                           xFract="0.00295142"
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                     <bond atomRefs2="a36 a60" order="S"/>
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                     <bond atomRefs2="a37 a62" order="S"/>
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                     <bond atomRefs2="a38 a48" order="S"/>
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                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
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                     <bond atomRefs2="a41 a71" 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.33">
                  <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="8.35457"
                           xFract="0.98987796"
                           y3="0.0302"
                           yFract="0.0035782"
                           z3="10.15007"
                           zFract="0.45679883"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3534"
                           xFract="0.75277251"
                           y3="6.33832"
                           yFract="0.75098578"
                           z3="6.37042"
                           zFract="0.28669757"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.09419"
                           xFract="0.24812678"
                           y3="4.23204"
                           yFract="0.50142654"
                           z3="8.42432"
                           zFract="0.37913231"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22258"
                           xFract="0.50030569"
                           y3="6.33957"
                           yFract="0.75113389"
                           z3="4.21793"
                           zFract="0.18982583"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01147"
                           xFract="0.001359"
                           y3="4.19861"
                           yFract="0.49746564"
                           z3="6.37263"
                           zFract="0.28679703"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.25917"
                           xFract="0.74160782"
                           y3="-0.01788"
                           yFract="-0.00211848"
                           z3="8.49825"
                           zFract="0.3824595"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.31688"
                           xFract="0.7484455"
                           y3="0.02109"
                           yFract="0.00249882"
                           z3="4.22223"
                           zFract="0.19001935"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21664"
                           xFract="0.4996019"
                           y3="4.23483"
                           yFract="0.50175711"
                           z3="6.35291"
                           zFract="0.28590954"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.10718"
                           xFract="0.24966588"
                           y3="2.1011"
                           yFract="0.2489455"
                           z3="6.38768"
                           zFract="0.28747435"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.09457"
                           xFract="0.2481718"
                           y3="6.31322"
                           yFract="0.74801185"
                           z3="6.36955"
                           zFract="0.28665842"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.43337"
                           xFract="0.99921445"
                           y3="2.0924"
                           yFract="0.24791469"
                           z3="4.20312"
                           zFract="0.18915932"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.10696"
                           xFract="0.24963981"
                           y3="4.23174"
                           yFract="0.501391"
                           z3="4.1905"
                           zFract="0.18859136"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.15924"
                           xFract="0.25583412"
                           y3="8.41869"
                           yFract="0.99747512"
                           z3="8.53328"
                           zFract="0.384036"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.24157"
                           xFract="0.50255569"
                           y3="8.41841"
                           yFract="0.99744194"
                           z3="6.33981"
                           zFract="0.28531998"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.35901"
                           xFract="0.7534372"
                           y3="4.25437"
                           yFract="0.50407227"
                           z3="8.40638"
                           zFract="0.37832493"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.01571"
                           xFract="0.00186137"
                           y3="6.28494"
                           yFract="0.74466114"
                           z3="8.53055"
                           zFract="0.38391314"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.09829"
                           xFract="0.24861256"
                           y3="8.42409"
                           yFract="0.99811493"
                           z3="4.22393"
                           zFract="0.19009586"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.04539"
                           xFract="0.00537796"
                           y3="6.31263"
                           yFract="0.74794194"
                           z3="4.18694"
                           zFract="0.18843114"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.34563"
                           xFract="0.7518519"
                           y3="4.27796"
                           yFract="0.5068673"
                           z3="4.21151"
                           zFract="0.1895369"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.01862"
                           xFract="0.00220616"
                           y3="8.37322"
                           yFract="0.99208768"
                           z3="6.21646"
                           zFract="0.27976868"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.19064"
                           xFract="0.49652133"
                           y3="2.12786"
                           yFract="0.25211611"
                           z3="4.2212"
                           zFract="0.189973"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.00928"
                           xFract="0.00109953"
                           y3="2.14757"
                           yFract="0.25445142"
                           z3="8.55443"
                           zFract="0.38498785"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.34077"
                           xFract="0.75127607"
                           y3="2.1025"
                           yFract="0.24911137"
                           z3="6.39391"
                           zFract="0.28775473"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.21253"
                           xFract="0.49911493"
                           y3="2.14384"
                           yFract="0.25400948"
                           z3="8.4898"
                           zFract="0.38207921"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.21841"
                           xFract="0.49981161"
                           y3="6.31315"
                           yFract="0.74800355"
                           z3="8.47945"
                           zFract="0.38161341"/>
                     <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="0.01727"
                           xFract="0.00204621"
                           y3="2.03812"
                           yFract="0.24148341"
                           z3="6.39328"
                           zFract="0.28772637"/>
                     <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="2.09416"
                           xFract="0.24812322"
                           y3="8.41914"
                           yFract="0.99752844"
                           z3="6.45844"
                           zFract="0.29065887"/>
                     <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="8.24475"
                           xFract="0.97686611"
                           y3="0.07499"
                           yFract="0.00888507"
                           z3="4.20714"
                           zFract="0.18934023"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.09907"
                           xFract="0.01173815"
                           y3="0.17232"
                           yFract="0.02041706"
                           z3="9.19937"
                           zFract="0.41401305"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.08603"
                           xFract="0.24715995"
                           y3="2.1011"
                           yFract="0.2489455"
                           z3="4.29395"
                           zFract="0.19324707"/>
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                           x3="2.16829"
                           xFract="0.2569064"
                           y3="2.09443"
                           yFract="0.24815521"
                           z3="8.50194"
                           zFract="0.38262556"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="4.20329"
                           xFract="0.49802014"
                           y3="2.08375"
                           yFract="0.24688981"
                           z3="6.35491"
                           zFract="0.28599955"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="6.36061"
                           xFract="0.75362678"
                           y3="8.39537"
                           yFract="0.99471209"
                           z3="6.43995"
                           zFract="0.28982673"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a61" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a71" 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>
                     <atom elementType="H"
                           id="a1"
                           x3="8.36099"
                           xFract="0.99063863"
                           y3="0.04048"
                           yFract="0.00479621"
                           z3="10.16181"
                           zFract="0.45732718"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.35345"
                           xFract="0.75277844"
                           y3="6.3354"
                           yFract="0.75063981"
                           z3="6.37493"
                           zFract="0.28690054"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.0945"
                           xFract="0.24816351"
                           y3="4.23157"
                           yFract="0.50137085"
                           z3="8.42429"
                           zFract="0.37913096"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22191"
                           xFract="0.5002263"
                           y3="6.34073"
                           yFract="0.75127133"
                           z3="4.22083"
                           zFract="0.18995635"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01187"
                           xFract="0.0014064"
                           y3="4.19728"
                           yFract="0.49730806"
                           z3="6.37654"
                           zFract="0.286973"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.25808"
                           xFract="0.74147867"
                           y3="-0.01977"
                           yFract="-0.00234242"
                           z3="8.50193"
                           zFract="0.38262511"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.32258"
                           xFract="0.74912085"
                           y3="0.02066"
                           yFract="0.00244787"
                           z3="4.22095"
                           zFract="0.18996175"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21729"
                           xFract="0.49967891"
                           y3="4.23418"
                           yFract="0.50168009"
                           z3="6.35028"
                           zFract="0.28579118"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.10502"
                           xFract="0.24940995"
                           y3="2.10011"
                           yFract="0.2488282"
                           z3="6.39163"
                           zFract="0.28765212"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.09338"
                           xFract="0.24803081"
                           y3="6.31355"
                           yFract="0.74805095"
                           z3="6.37233"
                           zFract="0.28678353"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.43507"
                           xFract="0.99941588"
                           y3="2.09024"
                           yFract="0.24765877"
                           z3="4.20402"
                           zFract="0.18919982"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1069"
                           xFract="0.2496327"
                           y3="4.23081"
                           yFract="0.50128081"
                           z3="4.19104"
                           zFract="0.18861566"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.16094"
                           xFract="0.25603555"
                           y3="8.41739"
                           yFract="0.99732109"
                           z3="8.53904"
                           zFract="0.38429523"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.24087"
                           xFract="0.50247275"
                           y3="8.41772"
                           yFract="0.99736019"
                           z3="6.34418"
                           zFract="0.28551665"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.35967"
                           xFract="0.7535154"
                           y3="4.25454"
                           yFract="0.50409242"
                           z3="8.40686"
                           zFract="0.37834653"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.01549"
                           xFract="0.00183531"
                           y3="6.28917"
                           yFract="0.74516232"
                           z3="8.53135"
                           zFract="0.38394914"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.09565"
                           xFract="0.24829976"
                           y3="8.42567"
                           yFract="0.99830213"
                           z3="4.22618"
                           zFract="0.19019712"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0449"
                           xFract="0.00531991"
                           y3="6.31272"
                           yFract="0.74795261"
                           z3="4.1884"
                           zFract="0.18849685"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.34702"
                           xFract="0.75201659"
                           y3="4.27719"
                           yFract="0.50677607"
                           z3="4.21184"
                           zFract="0.18955176"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.01564"
                           xFract="0.00185308"
                           y3="8.37326"
                           yFract="0.99209242"
                           z3="6.22087"
                           zFract="0.27996715"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.1898"
                           xFract="0.4964218"
                           y3="2.12665"
                           yFract="0.25197275"
                           z3="4.22327"
                           zFract="0.19006616"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.00922"
                           xFract="0.00109242"
                           y3="2.15118"
                           yFract="0.25487915"
                           z3="8.56155"
                           zFract="0.38530828"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.34102"
                           xFract="0.75130569"
                           y3="2.10287"
                           yFract="0.24915521"
                           z3="6.39854"
                           zFract="0.2879631"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.21344"
                           xFract="0.49922275"
                           y3="2.14446"
                           yFract="0.25408294"
                           z3="8.49145"
                           zFract="0.38215347"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.21785"
                           xFract="0.49974526"
                           y3="6.31439"
                           yFract="0.74815047"
                           z3="8.47957"
                           zFract="0.38161881"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.01719"
                           xFract="0.00203673"
                           y3="2.03612"
                           yFract="0.24124645"
                           z3="6.39922"
                           zFract="0.2879937"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.09376"
                           xFract="0.24807583"
                           y3="8.41787"
                           yFract="0.99737796"
                           z3="6.46123"
                           zFract="0.29078443"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.97673697"
                           y3="0.07156"
                           yFract="0.00847867"
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                           zFract="0.1894577"/>
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                           xFract="0.01204858"
                           y3="0.1844"
                           yFract="0.02184834"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               </molecule>
               <molecule id="calculation.position.36">
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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="0.99127607"
                           y3="0.04944"
                           yFract="0.00585782"
                           z3="10.16505"
                           zFract="0.457473"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.35359"
                           xFract="0.75279502"
                           y3="6.33399"
                           yFract="0.75047275"
                           z3="6.37719"
                           zFract="0.28700225"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.09537"
                           xFract="0.24826659"
                           y3="4.23088"
                           yFract="0.5012891"
                           z3="8.42541"
                           zFract="0.37918137"/>
                     <atom elementType="Ni"
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                           x3="4.22146"
                           xFract="0.50017299"
                           y3="6.34222"
                           yFract="0.75144787"
                           z3="4.22209"
                           zFract="0.19001305"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="0.01198"
                           xFract="0.00141943"
                           y3="4.1962"
                           yFract="0.49718009"
                           z3="6.3781"
                           zFract="0.2870432"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.25717"
                           xFract="0.74137085"
                           y3="-0.02092"
                           yFract="-0.00247867"
                           z3="8.5051"
                           zFract="0.38276778"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.31889"
                           xFract="0.74868365"
                           y3="0.01939"
                           yFract="0.00229739"
                           z3="4.22102"
                           zFract="0.1899649"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21701"
                           xFract="0.49964573"
                           y3="4.2333"
                           yFract="0.50157583"
                           z3="6.3516"
                           zFract="0.28585059"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.10435"
                           xFract="0.24933057"
                           y3="2.09915"
                           yFract="0.24871445"
                           z3="6.39456"
                           zFract="0.28778398"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.09207"
                           xFract="0.24787559"
                           y3="6.31336"
                           yFract="0.74802844"
                           z3="6.37333"
                           zFract="0.28682853"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.43522"
                           xFract="0.99943365"
                           y3="2.08987"
                           yFract="0.24761493"
                           z3="4.20524"
                           zFract="0.18925473"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.10653"
                           xFract="0.24958886"
                           y3="4.23013"
                           yFract="0.50120024"
                           z3="4.19229"
                           zFract="0.18867192"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.16074"
                           xFract="0.25601185"
                           y3="8.41687"
                           yFract="0.99725948"
                           z3="8.54125"
                           zFract="0.38439469"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.24098"
                           xFract="0.50248578"
                           y3="8.41713"
                           yFract="0.99729028"
                           z3="6.34556"
                           zFract="0.28557876"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3601"
                           xFract="0.75356635"
                           y3="4.2544"
                           yFract="0.50407583"
                           z3="8.40755"
                           zFract="0.37837759"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.01538"
                           xFract="0.00182227"
                           y3="6.2918"
                           yFract="0.74547393"
                           z3="8.53142"
                           zFract="0.3839523"/>
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                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a28"
                           x3="2.09482"
                           xFract="0.24820142"
                           y3="8.42597"
                           yFract="0.99833768"
                           z3="4.22729"
                           zFract="0.19024707"/>
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                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a31"
                           x3="0.04499"
                           xFract="0.00533057"
                           y3="6.3120"
                           yFract="0.7478673"
                           z3="4.18832"
                           zFract="0.18849325"/>
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                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.34855"
                           xFract="0.75219787"
                           y3="4.27611"
                           yFract="0.5066481"
                           z3="4.21203"
                           zFract="0.18956031"/>
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                           x3="0.01433"
                           xFract="0.00169787"
                           y3="8.37372"
                           yFract="0.99214692"
                           z3="6.22437"
                           zFract="0.28012466"/>
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                           x3="4.18995"
                           xFract="0.49643957"
                           y3="2.12447"
                           yFract="0.25171445"
                           z3="4.22524"
                           zFract="0.19015482"/>
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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="0.00115047"
                           y3="2.15005"
                           yFract="0.25474526"
                           z3="8.56674"
                           zFract="0.38554185"/>
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                           x3="6.34057"
                           xFract="0.75125237"
                           y3="2.10272"
                           yFract="0.24913744"
                           z3="6.40161"
                           zFract="0.28810126"/>
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                           xFract="0.49927725"
                           y3="2.14536"
                           yFract="0.25418957"
                           z3="8.49373"
                           zFract="0.38225608"/>
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                           x3="4.21767"
                           xFract="0.49972393"
                           y3="6.31414"
                           yFract="0.74812085"
                           z3="8.48011"
                           zFract="0.38164311"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.01746"
                           xFract="0.00206872"
                           y3="2.03523"
                           yFract="0.241141"
                           z3="6.40377"
                           zFract="0.28819847"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.24814218"
                           y3="8.41762"
                           yFract="0.99734834"
                           z3="6.46489"
                           zFract="0.29094914"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.97688863"
                           y3="0.07004"
                           yFract="0.00829858"
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                           zFract="0.18940774"/>
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                     <bond atomRefs2="a25 a71" order="S"/>
                     <bond atomRefs2="a26 a69" order="S"/>
                     <bond atomRefs2="a26 a64" order="S"/>
                     <bond atomRefs2="a26 a62" order="S"/>
                     <bond atomRefs2="a26 a70" order="S"/>
                     <bond atomRefs2="a26 a72" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a27 a49" order="S"/>
                     <bond atomRefs2="a27 a42" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a28 a70" order="S"/>
                     <bond atomRefs2="a29 a44" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a29 a56" order="S"/>
                     <bond atomRefs2="a30 a74" order="S"/>
                     <bond atomRefs2="a30 a72" order="S"/>
                     <bond atomRefs2="a30 a52" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a31 a63" order="S"/>
                     <bond atomRefs2="a31 a70" order="S"/>
                     <bond atomRefs2="a32 a66" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a67" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a33 a42" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a34 a74" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a61" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a71" 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.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>
                     <atom elementType="H"
                           id="a1"
                           x3="8.37951"
                           xFract="0.99283294"
                           y3="0.07238"
                           yFract="0.00857583"
                           z3="10.17721"
                           zFract="0.45802025"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3540"
                           xFract="0.7528436"
                           y3="6.33073"
                           yFract="0.75008649"
                           z3="6.38229"
                           zFract="0.28723177"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.09748"
                           xFract="0.24851659"
                           y3="4.22925"
                           yFract="0.50109597"
                           z3="8.42874"
                           zFract="0.37933123"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22031"
                           xFract="0.50003673"
                           y3="6.34571"
                           yFract="0.75186137"
                           z3="4.22494"
                           zFract="0.19014131"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01222"
                           xFract="0.00144787"
                           y3="4.1934"
                           yFract="0.49684834"
                           z3="6.38172"
                           zFract="0.28720612"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.25476"
                           xFract="0.74108531"
                           y3="-0.02378"
                           yFract="-0.00281754"
                           z3="8.51323"
                           zFract="0.38313366"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.30938"
                           xFract="0.74755687"
                           y3="0.01623"
                           yFract="0.00192299"
                           z3="4.22158"
                           zFract="0.1899901"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21611"
                           xFract="0.4995391"
                           y3="4.23108"
                           yFract="0.5013128"
                           z3="6.35553"
                           zFract="0.28602745"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.10314"
                           xFract="0.2491872"
                           y3="2.09663"
                           yFract="0.24841588"
                           z3="6.40204"
                           zFract="0.28812061"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.08861"
                           xFract="0.24746564"
                           y3="6.31276"
                           yFract="0.74795735"
                           z3="6.37556"
                           zFract="0.28692889"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.43516"
                           xFract="0.99942654"
                           y3="2.08904"
                           yFract="0.24751659"
                           z3="4.20849"
                           zFract="0.18940099"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.10572"
                           xFract="0.24949289"
                           y3="4.2284"
                           yFract="0.50099526"
                           z3="4.19565"
                           zFract="0.18882313"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.15993"
                           xFract="0.25591588"
                           y3="8.41571"
                           yFract="0.99712204"
                           z3="8.54648"
                           zFract="0.38463006"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.24139"
                           xFract="0.50253436"
                           y3="8.41551"
                           yFract="0.99709834"
                           z3="6.34871"
                           zFract="0.28572052"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.36127"
                           xFract="0.75370498"
                           y3="4.25399"
                           yFract="0.50402725"
                           z3="8.40941"
                           zFract="0.3784613"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.01498"
                           xFract="0.00177488"
                           y3="6.29835"
                           yFract="0.74625"
                           z3="8.53135"
                           zFract="0.38394914"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.09292"
                           xFract="0.2479763"
                           y3="8.42639"
                           yFract="0.99838744"
                           z3="4.22998"
                           zFract="0.19036814"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.04529"
                           xFract="0.00536611"
                           y3="6.31007"
                           yFract="0.74763863"
                           z3="4.18776"
                           zFract="0.18846805"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.35232"
                           xFract="0.75264455"
                           y3="4.27317"
                           yFract="0.50629976"
                           z3="4.21249"
                           zFract="0.18958101"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.01114"
                           xFract="0.00131991"
                           y3="8.37482"
                           yFract="0.99227725"
                           z3="6.23297"
                           zFract="0.2805117"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.19048"
                           xFract="0.49650237"
                           y3="2.11891"
                           yFract="0.25105569"
                           z3="4.23041"
                           zFract="0.19038749"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.01109"
                           xFract="0.00131398"
                           y3="2.14635"
                           yFract="0.25430687"
                           z3="8.58029"
                           zFract="0.38615167"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.33918"
                           xFract="0.75108768"
                           y3="2.10205"
                           yFract="0.24905806"
                           z3="6.40933"
                           zFract="0.28844869"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.21492"
                           xFract="0.4993981"
                           y3="2.1478"
                           yFract="0.25447867"
                           z3="8.49999"
                           zFract="0.3825378"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.21711"
                           xFract="0.49965758"
                           y3="6.31313"
                           yFract="0.74800118"
                           z3="8.48166"
                           zFract="0.38171287"/>
                     <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="0.01818"
                           xFract="0.00215403"
                           y3="2.03304"
                           yFract="0.24088152"
                           z3="6.41549"
                           zFract="0.28872592"/>
                     <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="2.09585"
                           xFract="0.24832346"
                           y3="8.41718"
                           yFract="0.99729621"
                           z3="6.47462"
                           zFract="0.29138704"/>
                     <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="8.24808"
                           xFract="0.97726066"
                           y3="0.06649"
                           yFract="0.00787796"
                           z3="4.20564"
                           zFract="0.18927273"/>
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                           id="a48"
                           x3="0.11527"
                           xFract="0.01365758"
                           y3="0.2219"
                           yFract="0.02629147"
                           z3="9.23435"
                           zFract="0.41558731"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24734479"
                           y3="2.09879"
                           yFract="0.2486718"
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                           xFract="0.25999882"
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                           yFract="0.24878436"
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           xFract="0.49785782"
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                           yFract="0.24616825"
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                           y3="0.0000"
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                           xFract="0.2500"
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                           xFract="0.25113152"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
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               <molecule id="calculation.position.39">
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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="0.99342299"
                           y3="0.08254"
                           yFract="0.00977962"
                           z3="10.18736"
                           zFract="0.45847705"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
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                           x3="6.35424"
                           xFract="0.75287204"
                           y3="6.32972"
                           yFract="0.74996682"
                           z3="6.38369"
                           zFract="0.28729478"/>
                     <atom elementType="Ni"
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                           x3="2.09825"
                           xFract="0.24860782"
                           y3="4.22869"
                           yFract="0.50102962"
                           z3="8.43073"
                           zFract="0.37942079"/>
                     <atom elementType="Ni"
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                           x3="4.21979"
                           xFract="0.49997512"
                           y3="6.34684"
                           yFract="0.75199526"
                           z3="4.22574"
                           zFract="0.19017732"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="0.0123"
                           xFract="0.00145735"
                           y3="4.1921"
                           yFract="0.49669431"
                           z3="6.38285"
                           zFract="0.28725698"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.25361"
                           xFract="0.74094905"
                           y3="-0.02491"
                           yFract="-0.00295142"
                           z3="8.51684"
                           zFract="0.38329613"/>
                     <atom elementType="Ni"
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                           x3="6.30513"
                           xFract="0.74705332"
                           y3="0.01493"
                           yFract="0.00176896"
                           z3="4.22232"
                           zFract="0.1900234"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21547"
                           xFract="0.49946327"
                           y3="4.23015"
                           yFract="0.50120261"
                           z3="6.35793"
                           zFract="0.28613546"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.10324"
                           xFract="0.24919905"
                           y3="2.09548"
                           yFract="0.24827962"
                           z3="6.40533"
                           zFract="0.28826868"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.08694"
                           xFract="0.24726777"
                           y3="6.31237"
                           yFract="0.74791114"
                           z3="6.37616"
                           zFract="0.2869559"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.43461"
                           xFract="0.99936137"
                           y3="2.08878"
                           yFract="0.24748578"
                           z3="4.21009"
                           zFract="0.189473"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.10552"
                           xFract="0.24946919"
                           y3="4.22764"
                           yFract="0.50090521"
                           z3="4.1973"
                           zFract="0.18889739"/>
                     <atom elementType="Mg"
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                           x3="2.15922"
                           xFract="0.25583175"
                           y3="8.41541"
                           yFract="0.99708649"
                           z3="8.54828"
                           zFract="0.38471107"/>
                     <atom elementType="Mg"
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                           x3="4.24174"
                           xFract="0.50257583"
                           y3="8.41464"
                           yFract="0.99699526"
                           z3="6.34962"
                           zFract="0.28576148"/>
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                           x3="6.36187"
                           xFract="0.75377607"
                           y3="4.25374"
                           yFract="0.50399763"
                           z3="8.41036"
                           zFract="0.37850405"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           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="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00174171"
                           y3="6.30102"
                           yFract="0.74656635"
                           z3="8.5310"
                           zFract="0.38393339"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.09235"
                           xFract="0.24790877"
                           y3="8.42616"
                           yFract="0.99836019"
                           z3="4.23098"
                           zFract="0.19041314"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00538744"
                           y3="6.30911"
                           yFract="0.74752488"
                           z3="4.18706"
                           zFract="0.18843654"/>
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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="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75281991"
                           y3="4.27169"
                           yFract="0.50612441"
                           z3="4.21265"
                           zFract="0.18958821"/>
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                           xFract="0.00117654"
                           y3="8.37518"
                           yFract="0.99231991"
                           z3="6.23634"
                           zFract="0.28066337"/>
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                           xFract="0.4965545"
                           y3="2.11648"
                           yFract="0.25076777"
                           z3="4.23284"
                           zFract="0.19049685"/>
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00140403"
                           y3="2.14371"
                           yFract="0.25399408"
                           z3="8.58658"
                           zFract="0.38643474"/>
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                           x3="6.3383"
                           xFract="0.75098341"
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                     <bond atomRefs2="a22 a74" order="S"/>
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                     <bond atomRefs2="a22 a59" order="S"/>
                     <bond atomRefs2="a22 a76" order="S"/>
                     <bond atomRefs2="a23 a74" order="S"/>
                     <bond atomRefs2="a23 a60" order="S"/>
                     <bond atomRefs2="a23 a54" order="S"/>
                     <bond atomRefs2="a23 a59" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a24 a69" order="S"/>
                     <bond atomRefs2="a24 a64" order="S"/>
                     <bond atomRefs2="a24 a66" order="S"/>
                     <bond atomRefs2="a24 a49" order="S"/>
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                     <bond atomRefs2="a25 a71" order="S"/>
                     <bond atomRefs2="a26 a69" order="S"/>
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                     <bond atomRefs2="a26 a62" order="S"/>
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                     <bond atomRefs2="a28 a70" order="S"/>
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                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a29 a56" order="S"/>
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                     <bond atomRefs2="a31 a62" order="S"/>
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                     <bond atomRefs2="a32 a66" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a67" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a33 a42" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a34 a74" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
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                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a61" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a71" 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.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>
                     <atom elementType="H"
                           id="a1"
                           x3="8.39521"
                           xFract="0.99469313"
                           y3="0.10455"
                           yFract="0.01238744"
                           z3="10.19329"
                           zFract="0.45874392"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.35478"
                           xFract="0.75293602"
                           y3="6.32997"
                           yFract="0.74999645"
                           z3="6.38181"
                           zFract="0.28721017"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.09756"
                           xFract="0.24852607"
                           y3="4.22916"
                           yFract="0.50108531"
                           z3="8.43608"
                           zFract="0.37966157"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21893"
                           xFract="0.49987322"
                           y3="6.34525"
                           yFract="0.75180687"
                           z3="4.22486"
                           zFract="0.19013771"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01217"
                           xFract="0.00144194"
                           y3="4.18948"
                           yFract="0.49638389"
                           z3="6.3835"
                           zFract="0.28728623"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.25094"
                           xFract="0.7406327"
                           y3="-0.02635"
                           yFract="-0.00312204"
                           z3="8.52179"
                           zFract="0.3835189"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.30632"
                           xFract="0.74719431"
                           y3="0.01396"
                           yFract="0.00165403"
                           z3="4.22538"
                           zFract="0.19016112"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21387"
                           xFract="0.4992737"
                           y3="4.22961"
                           yFract="0.50113863"
                           z3="6.36216"
                           zFract="0.28632583"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1064"
                           xFract="0.24957346"
                           y3="2.09365"
                           yFract="0.2480628"
                           z3="6.41022"
                           zFract="0.28848875"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.08398"
                           xFract="0.24691706"
                           y3="6.31143"
                           yFract="0.74779976"
                           z3="6.37596"
                           zFract="0.28694689"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.43178"
                           xFract="0.99902607"
                           y3="2.08787"
                           yFract="0.24737796"
                           z3="4.21303"
                           zFract="0.18960531"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.10654"
                           xFract="0.24959005"
                           y3="4.22623"
                           yFract="0.50073815"
                           z3="4.20026"
                           zFract="0.1890306"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.15832"
                           xFract="0.25572512"
                           y3="8.41568"
                           yFract="0.99711848"
                           z3="8.54951"
                           zFract="0.38476643"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.24253"
                           xFract="0.50266943"
                           y3="8.41213"
                           yFract="0.99669787"
                           z3="6.35017"
                           zFract="0.28578623"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.36358"
                           xFract="0.75397867"
                           y3="4.25327"
                           yFract="0.50394194"
                           z3="8.41231"
                           zFract="0.37859181"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.01336"
                           xFract="0.00158294"
                           y3="6.30408"
                           yFract="0.74692891"
                           z3="8.52911"
                           zFract="0.38384833"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.0921"
                           xFract="0.24787915"
                           y3="8.42421"
                           yFract="0.99812915"
                           z3="4.2320"
                           zFract="0.19045905"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.04556"
                           xFract="0.0053981"
                           y3="6.30758"
                           yFract="0.7473436"
                           z3="4.18411"
                           zFract="0.18830378"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.35448"
                           xFract="0.75290047"
                           y3="4.26859"
                           yFract="0.50575711"
                           z3="4.21295"
                           zFract="0.18960171"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.00863"
                           xFract="0.00102251"
                           y3="8.37456"
                           yFract="0.99224645"
                           z3="6.23849"
                           zFract="0.28076013"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.19195"
                           xFract="0.49667654"
                           y3="2.11415"
                           yFract="0.25049171"
                           z3="4.23711"
                           zFract="0.19068902"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.01344"
                           xFract="0.00159242"
                           y3="2.14104"
                           yFract="0.25367773"
                           z3="8.59706"
                           zFract="0.38690639"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.33593"
                           xFract="0.75070261"
                           y3="2.09876"
                           yFract="0.24866825"
                           z3="6.41684"
                           zFract="0.28878668"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.21468"
                           xFract="0.49936967"
                           y3="2.15155"
                           yFract="0.25492299"
                           z3="8.51082"
                           zFract="0.3830252"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.21517"
                           xFract="0.49942773"
                           y3="6.30966"
                           yFract="0.74759005"
                           z3="8.48507"
                           zFract="0.38186634"/>
                     <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="0.01903"
                           xFract="0.00225474"
                           y3="2.03068"
                           yFract="0.2406019"
                           z3="6.42908"
                           zFract="0.28933753"/>
                     <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="2.09792"
                           xFract="0.24856872"
                           y3="8.41831"
                           yFract="0.99743009"
                           z3="6.48773"
                           zFract="0.29197705"/>
                     <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="8.24834"
                           xFract="0.97729147"
                           y3="0.06504"
                           yFract="0.00770616"
                           z3="4.20365"
                           zFract="0.18918317"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.1353"
                           xFract="0.01603081"
                           y3="0.25708"
                           yFract="0.03045972"
                           z3="9.24598"
                           zFract="0.41611071"/>
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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="0.24674408"
                           y3="2.10047"
                           yFract="0.24887085"
                           z3="4.30652"
                           zFract="0.19381278"/>
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                           xFract="0.26283649"
                           y3="2.10255"
                           yFract="0.2491173"
                           z3="8.52273"
                           zFract="0.38356121"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.20239"
                           xFract="0.49791351"
                           y3="2.0730"
                           yFract="0.24561611"
                           z3="6.36147"
                           zFract="0.28629478"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75266469"
                           y3="8.39051"
                           yFract="0.99413626"
                           z3="6.46494"
                           zFract="0.2909514"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           xFract="0.51720735"
                           y3="8.42862"
                           yFract="0.99865166"
                           z3="4.2394"
                           zFract="0.19079208"/>
                     <atom elementType="O"
                           id="a58"
                           x3="4.22323"
                           xFract="0.5003827"
                           y3="-0.12106"
                           yFract="-0.0143436"
                           z3="8.52231"
                           zFract="0.3835423"/>
                     <atom elementType="O"
                           id="a59"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.32562"
                           xFract="0.74948104"
                           y3="1.9721"
                           yFract="0.23366114"
                           z3="4.28365"
                           zFract="0.19278353"/>
                     <atom elementType="O"
                           id="a61"
                           x3="6.22722"
                           xFract="0.73782227"
                           y3="2.09609"
                           yFract="0.2483519"
                           z3="8.55953"
                           zFract="0.38521737"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.42">
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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="2.09092"
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                           yFract="0.99716706"
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                           y3="8.40837"
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                           z3="0.0000"
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                     <bond atomRefs2="a38 a48" order="S"/>
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                     <bond atomRefs2="a40 a61" 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.44">
                  <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="8.40115"
                           xFract="0.99539692"
                           y3="0.11777"
                           yFract="0.01395379"
                           z3="10.19646"
                           zFract="0.45888659"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.35491"
                           xFract="0.75295142"
                           y3="6.33035"
                           yFract="0.75004147"
                           z3="6.37972"
                           zFract="0.28711611"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.09598"
                           xFract="0.24833886"
                           y3="4.23048"
                           yFract="0.50124171"
                           z3="8.43935"
                           zFract="0.37980873"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21857"
                           xFract="0.49983057"
                           y3="6.34294"
                           yFract="0.75153318"
                           z3="4.22382"
                           zFract="0.19009091"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01191"
                           xFract="0.00141114"
                           y3="4.18758"
                           yFract="0.49615877"
                           z3="6.38382"
                           zFract="0.28730063"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.24875"
                           xFract="0.74037322"
                           y3="-0.02725"
                           yFract="-0.00322867"
                           z3="8.5236"
                           zFract="0.38360036"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3096"
                           xFract="0.74758294"
                           y3="0.01344"
                           yFract="0.00159242"
                           z3="4.22715"
                           zFract="0.19024077"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21332"
                           xFract="0.49920853"
                           y3="4.23004"
                           yFract="0.50118957"
                           z3="6.3632"
                           zFract="0.28637264"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.10894"
                           xFract="0.24987441"
                           y3="2.09303"
                           yFract="0.24798934"
                           z3="6.41231"
                           zFract="0.28858281"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.08263"
                           xFract="0.24675711"
                           y3="6.31106"
                           yFract="0.74775592"
                           z3="6.37604"
                           zFract="0.2869505"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.43032"
                           xFract="0.99885308"
                           y3="2.08728"
                           yFract="0.24730806"
                           z3="4.21454"
                           zFract="0.18967327"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1076"
                           xFract="0.24971564"
                           y3="4.22519"
                           yFract="0.50061493"
                           z3="4.20139"
                           zFract="0.18908146"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.15892"
                           xFract="0.25579621"
                           y3="8.41585"
                           yFract="0.99713863"
                           z3="8.55027"
                           zFract="0.38480063"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.24256"
                           xFract="0.50267299"
                           y3="8.41006"
                           yFract="0.99645261"
                           z3="6.35076"
                           zFract="0.28581278"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.36462"
                           xFract="0.7541019"
                           y3="4.25336"
                           yFract="0.50395261"
                           z3="8.41337"
                           zFract="0.37863951"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.01213"
                           xFract="0.0014372"
                           y3="6.30533"
                           yFract="0.74707701"
                           z3="8.52784"
                           zFract="0.38379118"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.09221"
                           xFract="0.24789218"
                           y3="8.42304"
                           yFract="0.99799052"
                           z3="4.23233"
                           zFract="0.1904739"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0453"
                           xFract="0.0053673"
                           y3="6.30674"
                           yFract="0.74724408"
                           z3="4.18202"
                           zFract="0.18820972"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.35407"
                           xFract="0.7528519"
                           y3="4.26682"
                           yFract="0.50554739"
                           z3="4.21338"
                           zFract="0.18962106"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.00838"
                           xFract="0.00099289"
                           y3="8.37338"
                           yFract="0.99210664"
                           z3="6.23811"
                           zFract="0.28074302"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.19221"
                           xFract="0.49670735"
                           y3="2.11391"
                           yFract="0.25046327"
                           z3="4.23914"
                           zFract="0.19078038"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.01422"
                           xFract="0.00168483"
                           y3="2.14437"
                           yFract="0.25407227"
                           z3="8.60136"
                           zFract="0.38709991"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.33458"
                           xFract="0.75054265"
                           y3="2.0969"
                           yFract="0.24844787"
                           z3="6.41898"
                           zFract="0.28888299"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.21473"
                           xFract="0.49937559"
                           y3="2.15294"
                           yFract="0.25508768"
                           z3="8.51577"
                           zFract="0.38324797"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.21371"
                           xFract="0.49925474"
                           y3="6.30927"
                           yFract="0.74754384"
                           z3="8.48692"
                           zFract="0.38194959"/>
                     <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="0.01926"
                           xFract="0.00228199"
                           y3="2.02951"
                           yFract="0.24046327"
                           z3="6.4335"
                           zFract="0.28953645"/>
                     <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="2.09786"
                           xFract="0.24856161"
                           y3="8.41874"
                           yFract="0.99748104"
                           z3="6.49095"
                           zFract="0.29212196"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="8.24699"
                           xFract="0.97713152"
                           y3="0.06516"
                           yFract="0.00772038"
                           z3="4.2054"
                           zFract="0.18926193"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.14444"
                           xFract="0.01711374"
                           y3="0.26681"
                           yFract="0.03161256"
                           z3="9.25187"
                           zFract="0.41637579"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.08032"
                           xFract="0.24648341"
                           y3="2.10066"
                           yFract="0.24889336"
                           z3="4.30742"
                           zFract="0.19385329"/>
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                           x3="2.22713"
                           xFract="0.26387796"
                           y3="2.10393"
                           yFract="0.24928081"
                           z3="8.52619"
                           zFract="0.38371692"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.20286"
                           xFract="0.49796919"
                           y3="2.07171"
                           yFract="0.24546327"
                           z3="6.36262"
                           zFract="0.28634653"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a61" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a71" 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="8.40593"
                           xFract="0.99596327"
                           y3="0.13285"
                           yFract="0.01574052"
                           z3="10.20293"
                           zFract="0.45917777"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.35446"
                           xFract="0.7528981"
                           y3="6.33113"
                           yFract="0.75013389"
                           z3="6.37532"
                           zFract="0.28691809"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.0918"
                           xFract="0.2478436"
                           y3="4.23487"
                           yFract="0.50176185"
                           z3="8.44325"
                           zFract="0.37998425"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21861"
                           xFract="0.49983531"
                           y3="6.33762"
                           yFract="0.75090284"
                           z3="4.2212"
                           zFract="0.189973"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01105"
                           xFract="0.00130924"
                           y3="4.18455"
                           yFract="0.49579976"
                           z3="6.38346"
                           zFract="0.28728443"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.2451"
                           xFract="0.73994076"
                           y3="-0.02851"
                           yFract="-0.00337796"
                           z3="8.52223"
                           zFract="0.3835387"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.31398"
                           xFract="0.7481019"
                           y3="0.01271"
                           yFract="0.00150592"
                           z3="4.2289"
                           zFract="0.19031953"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21386"
                           xFract="0.49927251"
                           y3="4.23241"
                           yFract="0.50147038"
                           z3="6.36107"
                           zFract="0.28627678"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.11344"
                           xFract="0.25040758"
                           y3="2.09373"
                           yFract="0.24807227"
                           z3="6.41265"
                           zFract="0.28859811"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.08215"
                           xFract="0.24670024"
                           y3="6.31098"
                           yFract="0.74774645"
                           z3="6.37687"
                           zFract="0.28698785"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.42973"
                           xFract="0.99878318"
                           y3="2.08703"
                           yFract="0.24727844"
                           z3="4.21566"
                           zFract="0.18972367"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.10942"
                           xFract="0.24993128"
                           y3="4.22352"
                           yFract="0.50041706"
                           z3="4.20082"
                           zFract="0.18905581"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.16188"
                           xFract="0.25614692"
                           y3="8.41657"
                           yFract="0.99722393"
                           z3="8.55181"
                           zFract="0.38486994"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.24121"
                           xFract="0.50251303"
                           y3="8.40628"
                           yFract="0.99600474"
                           z3="6.35167"
                           zFract="0.28585374"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.36484"
                           xFract="0.75412796"
                           y3="4.25519"
                           yFract="0.50416943"
                           z3="8.41439"
                           zFract="0.37868542"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.00964"
                           xFract="0.00114218"
                           y3="6.30592"
                           yFract="0.74714692"
                           z3="8.52633"
                           zFract="0.38372322"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.09366"
                           xFract="0.24806398"
                           y3="8.42186"
                           yFract="0.99785071"
                           z3="4.23195"
                           zFract="0.1904568"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.04416"
                           xFract="0.00523223"
                           y3="6.30546"
                           yFract="0.74709242"
                           z3="4.17862"
                           zFract="0.18805671"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.35183"
                           xFract="0.75258649"
                           y3="4.26499"
                           yFract="0.50533057"
                           z3="4.21481"
                           zFract="0.18968542"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.01022"
                           xFract="0.0012109"
                           y3="8.3699"
                           yFract="0.99169431"
                           z3="6.23429"
                           zFract="0.28057111"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.1917"
                           xFract="0.49664692"
                           y3="2.11603"
                           yFract="0.25071445"
                           z3="4.23979"
                           zFract="0.19080963"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0154"
                           xFract="0.00182464"
                           y3="2.15646"
                           yFract="0.25550474"
                           z3="8.60104"
                           zFract="0.38708551"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.33327"
                           xFract="0.75038744"
                           y3="2.09388"
                           yFract="0.24809005"
                           z3="6.42043"
                           zFract="0.28894824"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.21599"
                           xFract="0.49952488"
                           y3="2.15501"
                           yFract="0.25533294"
                           z3="8.5227"
                           zFract="0.38355986"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.21049"
                           xFract="0.49887322"
                           y3="6.31087"
                           yFract="0.74773341"
                           z3="8.49039"
                           zFract="0.38210576"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="0.01937"
                           xFract="0.00229502"
                           y3="2.02753"
                           yFract="0.24022867"
                           z3="6.43645"
                           zFract="0.28966922"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a45"
                           x3="2.09574"
                           xFract="0.24831043"
                           y3="8.41835"
                           yFract="0.99743483"
                           z3="6.48897"
                           zFract="0.29203285"/>
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                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="8.24531"
                           xFract="0.97693246"
                           y3="0.06622"
                           yFract="0.00784597"
                           z3="4.21188"
                           zFract="0.18955356"/>
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                           xFract="0.01889692"
                           y3="0.27138"
                           yFract="0.03215403"
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                           zFract="0.41639379"/>
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                           xFract="0.2500"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.47">
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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="0.99596327"
                           y3="0.13285"
                           yFract="0.01574052"
                           z3="10.20293"
                           zFract="0.45917777"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a3"
                           x3="6.35445"
                           xFract="0.75289692"
                           y3="6.33113"
                           yFract="0.75013389"
                           z3="6.37532"
                           zFract="0.28691809"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.0918"
                           xFract="0.2478436"
                           y3="4.23488"
                           yFract="0.50176303"
                           z3="8.44325"
                           zFract="0.37998425"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21861"
                           xFract="0.49983531"
                           y3="6.33762"
                           yFract="0.75090284"
                           z3="4.2212"
                           zFract="0.189973"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01105"
                           xFract="0.00130924"
                           y3="4.18455"
                           yFract="0.49579976"
                           z3="6.38346"
                           zFract="0.28728443"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.2451"
                           xFract="0.73994076"
                           y3="-0.02851"
                           yFract="-0.00337796"
                           z3="8.52223"
                           zFract="0.3835387"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.31398"
                           xFract="0.7481019"
                           y3="0.01271"
                           yFract="0.00150592"
                           z3="4.2289"
                           zFract="0.19031953"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21386"
                           xFract="0.49927251"
                           y3="4.23241"
                           yFract="0.50147038"
                           z3="6.36107"
                           zFract="0.28627678"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.11344"
                           xFract="0.25040758"
                           y3="2.09373"
                           yFract="0.24807227"
                           z3="6.41265"
                           zFract="0.28859811"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.08215"
                           xFract="0.24670024"
                           y3="6.31098"
                           yFract="0.74774645"
                           z3="6.37687"
                           zFract="0.28698785"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.42973"
                           xFract="0.99878318"
                           y3="2.08704"
                           yFract="0.24727962"
                           z3="4.21566"
                           zFract="0.18972367"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.10942"
                           xFract="0.24993128"
                           y3="4.22352"
                           yFract="0.50041706"
                           z3="4.20082"
                           zFract="0.18905581"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.16188"
                           xFract="0.25614692"
                           y3="8.41657"
                           yFract="0.99722393"
                           z3="8.55181"
                           zFract="0.38486994"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.24121"
                           xFract="0.50251303"
                           y3="8.40628"
                           yFract="0.99600474"
                           z3="6.35167"
                           zFract="0.28585374"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.36484"
                           xFract="0.75412796"
                           y3="4.25519"
                           yFract="0.50416943"
                           z3="8.41439"
                           zFract="0.37868542"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a25"
                           x3="0.00964"
                           xFract="0.00114218"
                           y3="6.30592"
                           yFract="0.74714692"
                           z3="8.52633"
                           zFract="0.38372322"/>
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                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a28"
                           x3="2.09366"
                           xFract="0.24806398"
                           y3="8.42186"
                           yFract="0.99785071"
                           z3="4.23195"
                           zFract="0.1904568"/>
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                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a31"
                           x3="0.04416"
                           xFract="0.00523223"
                           y3="6.30545"
                           yFract="0.74709123"
                           z3="4.17862"
                           zFract="0.18805671"/>
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                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.35183"
                           xFract="0.75258649"
                           y3="4.26499"
                           yFract="0.50533057"
                           z3="4.21481"
                           zFract="0.18968542"/>
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                           xFract="0.0012109"
                           y3="8.3699"
                           yFract="0.99169431"
                           z3="6.23429"
                           zFract="0.28057111"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.1917"
                           xFract="0.49664692"
                           y3="2.11603"
                           yFract="0.25071445"
                           z3="4.23979"
                           zFract="0.19080963"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           xFract="0.00182464"
                           y3="2.15647"
                           yFract="0.25550592"
                           z3="8.60104"
                           zFract="0.38708551"/>
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                           xFract="0.75038744"
                           y3="2.09388"
                           yFract="0.24809005"
                           z3="6.42043"
                           zFract="0.28894824"/>
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                           xFract="0.49952488"
                           y3="2.15501"
                           yFract="0.25533294"
                           z3="8.52271"
                           zFract="0.38356031"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.21049"
                           xFract="0.49887322"
                           y3="6.31087"
                           yFract="0.74773341"
                           z3="8.49039"
                           zFract="0.38210576"/>
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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="0.01937"
                           xFract="0.00229502"
                           y3="2.02753"
                           yFract="0.24022867"
                           z3="6.43645"
                           zFract="0.28966922"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.24831043"
                           y3="8.41835"
                           yFract="0.99743483"
                           z3="6.48897"
                           zFract="0.29203285"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.97693246"
                           y3="0.06622"
                           yFract="0.00784597"
                           z3="4.21189"
                           zFract="0.18955401"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a27 a42" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a28 a70" order="S"/>
                     <bond atomRefs2="a29 a44" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a29 a56" order="S"/>
                     <bond atomRefs2="a30 a72" order="S"/>
                     <bond atomRefs2="a30 a74" order="S"/>
                     <bond atomRefs2="a30 a52" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a31 a63" order="S"/>
                     <bond atomRefs2="a31 a70" order="S"/>
                     <bond atomRefs2="a32 a66" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a67" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a33 a42" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a34 a74" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a61" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                     <bond atomRefs2="a41 a71" 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.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>
                     <atom elementType="H"
                           id="a1"
                           x3="8.41183"
                           xFract="0.99666232"
                           y3="0.14891"
                           yFract="0.01764336"
                           z3="10.20184"
                           zFract="0.45912871"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.35397"
                           xFract="0.75284005"
                           y3="6.33134"
                           yFract="0.75015877"
                           z3="6.37281"
                           zFract="0.28680513"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.08959"
                           xFract="0.24758175"
                           y3="4.23953"
                           yFract="0.50231398"
                           z3="8.44665"
                           zFract="0.38013726"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21849"
                           xFract="0.49982109"
                           y3="6.33467"
                           yFract="0.75055332"
                           z3="4.21863"
                           zFract="0.18985734"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.00999"
                           xFract="0.00118365"
                           y3="4.1819"
                           yFract="0.49548578"
                           z3="6.38189"
                           zFract="0.28721377"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.24253"
                           xFract="0.73963626"
                           y3="-0.03032"
                           yFract="-0.00359242"
                           z3="8.51955"
                           zFract="0.38341809"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.30456"
                           xFract="0.74698578"
                           y3="0.01149"
                           yFract="0.00136137"
                           z3="4.23015"
                           zFract="0.19037579"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21471"
                           xFract="0.49937322"
                           y3="4.23422"
                           yFract="0.50168483"
                           z3="6.36051"
                           zFract="0.28625158"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.11733"
                           xFract="0.25086848"
                           y3="2.09495"
                           yFract="0.24821682"
                           z3="6.41318"
                           zFract="0.28862196"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.08157"
                           xFract="0.24663152"
                           y3="6.31038"
                           yFract="0.74767536"
                           z3="6.37805"
                           zFract="0.28704095"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.43054"
                           xFract="0.99887915"
                           y3="2.08778"
                           yFract="0.2473673"
                           z3="4.21686"
                           zFract="0.18977768"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.10946"
                           xFract="0.24993602"
                           y3="4.22205"
                           yFract="0.50024289"
                           z3="4.19963"
                           zFract="0.18900225"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.16317"
                           xFract="0.25629976"
                           y3="8.41868"
                           yFract="0.99747393"
                           z3="8.55436"
                           zFract="0.3849847"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.23913"
                           xFract="0.50226659"
                           y3="8.40319"
                           yFract="0.99563863"
                           z3="6.35153"
                           zFract="0.28584743"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.36249"
                           xFract="0.75384953"
                           y3="4.25901"
                           yFract="0.50462204"
                           z3="8.41574"
                           zFract="0.37874617"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0074"
                           xFract="0.00087678"
                           y3="6.30845"
                           yFract="0.74744668"
                           z3="8.52583"
                           zFract="0.38370072"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.0966"
                           xFract="0.24841232"
                           y3="8.42116"
                           yFract="0.99776777"
                           z3="4.23153"
                           zFract="0.19043789"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.04307"
                           xFract="0.00510308"
                           y3="6.30296"
                           yFract="0.74679621"
                           z3="4.1749"
                           zFract="0.18788929"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.35055"
                           xFract="0.75243483"
                           y3="4.2630"
                           yFract="0.50509479"
                           z3="4.21702"
                           zFract="0.18978488"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.01394"
                           xFract="0.00165166"
                           y3="8.36655"
                           yFract="0.99129739"
                           z3="6.2332"
                           zFract="0.28052205"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.19158"
                           xFract="0.4966327"
                           y3="2.11642"
                           yFract="0.25076066"
                           z3="4.23942"
                           zFract="0.19079298"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.01843"
                           xFract="0.00218365"
                           y3="2.15769"
                           yFract="0.25565047"
                           z3="8.59923"
                           zFract="0.38700405"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.33246"
                           xFract="0.75029147"
                           y3="2.09053"
                           yFract="0.24769313"
                           z3="6.42202"
                           zFract="0.2890198"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.21806"
                           xFract="0.49977014"
                           y3="2.1592"
                           yFract="0.25582938"
                           z3="8.52949"
                           zFract="0.38386544"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.20681"
                           xFract="0.4984372"
                           y3="6.31006"
                           yFract="0.74763744"
                           z3="8.49486"
                           zFract="0.38230693"/>
                     <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="0.01957"
                           xFract="0.00231872"
                           y3="2.02621"
                           yFract="0.24007227"
                           z3="6.43743"
                           zFract="0.28971332"/>
                     <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="2.09426"
                           xFract="0.24813507"
                           y3="8.41686"
                           yFract="0.99725829"
                           z3="6.4844"
                           zFract="0.29182718"/>
                     <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="8.24767"
                           xFract="0.97721209"
                           y3="0.06746"
                           yFract="0.00799289"
                           z3="4.21539"
                           zFract="0.18971152"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.17474"
                           xFract="0.02070379"
                           y3="0.27584"
                           yFract="0.03268246"
                           z3="9.25615"
                           zFract="0.41656841"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.07865"
                           xFract="0.24628555"
                           y3="2.09692"
                           yFract="0.24845024"
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                           zFract="0.19384968"/>
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                           xFract="0.26495142"
                           y3="2.11143"
                           yFract="0.25016943"
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                           zFract="0.38394734"/>
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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="0.49843365"
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                           yFract="0.24565284"
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                           zFract="0.28629793"/>
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                           xFract="0.7500"
                           y3="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.50">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.99656872"
                           y3="0.14676"
                           yFract="0.01738863"
                           z3="10.20199"
                           zFract="0.45913546"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
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                           x3="6.35404"
                           xFract="0.75284834"
                           y3="6.33131"
                           yFract="0.75015521"
                           z3="6.37315"
                           zFract="0.28682043"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.08989"
                           xFract="0.2476173"
                           y3="4.23891"
                           yFract="0.50224052"
                           z3="8.4462"
                           zFract="0.38011701"/>
                     <atom elementType="Ni"
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                           x3="4.2185"
                           xFract="0.49982227"
                           y3="6.33506"
                           yFract="0.75059953"
                           z3="4.21898"
                           zFract="0.18987309"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01013"
                           xFract="0.00120024"
                           y3="4.18226"
                           yFract="0.49552844"
                           z3="6.3821"
                           zFract="0.28722322"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.24287"
                           xFract="0.73967654"
                           y3="-0.03008"
                           yFract="-0.00356398"
                           z3="8.51991"
                           zFract="0.38343429"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.30583"
                           xFract="0.74713626"
                           y3="0.01165"
                           yFract="0.00138033"
                           z3="4.22998"
                           zFract="0.19036814"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21459"
                           xFract="0.499359"
                           y3="4.23397"
                           yFract="0.50165521"
                           z3="6.36058"
                           zFract="0.28625473"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.11681"
                           xFract="0.25080687"
                           y3="2.09479"
                           yFract="0.24819787"
                           z3="6.41311"
                           zFract="0.28861881"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.08165"
                           xFract="0.246641"
                           y3="6.31046"
                           yFract="0.74768483"
                           z3="6.37789"
                           zFract="0.28703375"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.43043"
                           xFract="0.99886611"
                           y3="2.08768"
                           yFract="0.24735545"
                           z3="4.2167"
                           zFract="0.18977048"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.10946"
                           xFract="0.24993602"
                           y3="4.22225"
                           yFract="0.50026659"
                           z3="4.19979"
                           zFract="0.18900945"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1630"
                           xFract="0.25627962"
                           y3="8.4184"
                           yFract="0.99744076"
                           z3="8.55402"
                           zFract="0.3849694"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.23941"
                           xFract="0.50229976"
                           y3="8.4036"
                           yFract="0.9956872"
                           z3="6.35155"
                           zFract="0.28584833"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.36281"
                           xFract="0.75388744"
                           y3="4.2585"
                           yFract="0.50456161"
                           z3="8.41555"
                           zFract="0.37873762"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           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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                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           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="0.0077"
                           xFract="0.00091232"
                           y3="6.30811"
                           yFract="0.7474064"
                           z3="8.5259"
                           zFract="0.38370387"/>
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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="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a28"
                           x3="2.09621"
                           xFract="0.24836611"
                           y3="8.42125"
                           yFract="0.99777844"
                           z3="4.23159"
                           zFract="0.19044059"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a31"
                           x3="0.04322"
                           xFract="0.00512085"
                           y3="6.30329"
                           yFract="0.74683531"
                           z3="4.1754"
                           zFract="0.18791179"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           x3="6.35072"
                           xFract="0.75245498"
                           y3="4.26327"
                           yFract="0.50512678"
                           z3="4.21672"
                           zFract="0.18977138"/>
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                           id="a35"
                           x3="0.01344"
                           xFract="0.00159242"
                           y3="8.3670"
                           yFract="0.99135071"
                           z3="6.23335"
                           zFract="0.2805288"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.19159"
                           xFract="0.49663389"
                           y3="2.11637"
                           yFract="0.25075474"
                           z3="4.23947"
                           zFract="0.19079523"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           xFract="0.00213507"
                           y3="2.15752"
                           yFract="0.25563033"
                           z3="8.59947"
                           zFract="0.38701485"/>
                     <atom elementType="Zn"
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                           x3="6.33257"
                           xFract="0.7503045"
                           y3="2.09098"
                           yFract="0.24774645"
                           z3="6.42181"
                           zFract="0.28901035"/>
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                           x3="4.21778"
                           xFract="0.49973697"
                           y3="2.15864"
                           yFract="0.25576303"
                           z3="8.52858"
                           zFract="0.38382448"/>
                     <atom elementType="Zn"
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                           x3="4.2073"
                           xFract="0.49849526"
                           y3="6.31017"
                           yFract="0.74765047"
                           z3="8.49426"
                           zFract="0.38227993"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a19 a78" order="S"/>
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                     <bond atomRefs2="a21 a42" order="S"/>
                     <bond atomRefs2="a21 a46" order="S"/>
                     <bond atomRefs2="a21 a49" order="S"/>
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                     <bond atomRefs2="a22 a74" order="S"/>
                     <bond atomRefs2="a22 a59" order="S"/>
                     <bond atomRefs2="a22 a76" order="S"/>
                     <bond atomRefs2="a23 a59" order="S"/>
                     <bond atomRefs2="a23 a54" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a74" order="S"/>
                     <bond atomRefs2="a24 a69" order="S"/>
                     <bond atomRefs2="a24 a64" order="S"/>
                     <bond atomRefs2="a24 a66" order="S"/>
                     <bond atomRefs2="a24 a49" order="S"/>
                     <bond atomRefs2="a24 a76" order="S"/>
                     <bond atomRefs2="a25 a71" order="S"/>
                     <bond atomRefs2="a26 a69" order="S"/>
                     <bond atomRefs2="a26 a64" order="S"/>
                     <bond atomRefs2="a26 a62" order="S"/>
                     <bond atomRefs2="a26 a70" order="S"/>
                     <bond atomRefs2="a26 a72" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a27 a49" order="S"/>
                     <bond atomRefs2="a27 a42" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a28 a70" order="S"/>
                     <bond atomRefs2="a29 a44" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a29 a56" order="S"/>
                     <bond atomRefs2="a30 a72" order="S"/>
                     <bond atomRefs2="a30 a74" order="S"/>
                     <bond atomRefs2="a30 a52" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a31 a63" order="S"/>
                     <bond atomRefs2="a31 a70" order="S"/>
                     <bond atomRefs2="a32 a66" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a67" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a33 a42" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a34 a74" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a61" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                     <bond atomRefs2="a41 a71" 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.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>
                     <atom elementType="H"
                           id="a1"
                           x3="8.41298"
                           xFract="0.99679858"
                           y3="0.14986"
                           yFract="0.01775592"
                           z3="10.19894"
                           zFract="0.4589982"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.35427"
                           xFract="0.75287559"
                           y3="6.33104"
                           yFract="0.75012322"
                           z3="6.37407"
                           zFract="0.28686184"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.09034"
                           xFract="0.24767062"
                           y3="4.23898"
                           yFract="0.50224882"
                           z3="8.44629"
                           zFract="0.38012106"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21795"
                           xFract="0.49975711"
                           y3="6.33524"
                           yFract="0.75062085"
                           z3="4.21917"
                           zFract="0.18988164"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01004"
                           xFract="0.00118957"
                           y3="4.1826"
                           yFract="0.49556872"
                           z3="6.3826"
                           zFract="0.28724572"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.24256"
                           xFract="0.73963981"
                           y3="-0.03078"
                           yFract="-0.00364692"
                           z3="8.51966"
                           zFract="0.38342304"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3085"
                           xFract="0.74745261"
                           y3="0.01175"
                           yFract="0.00139218"
                           z3="4.23008"
                           zFract="0.19037264"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21443"
                           xFract="0.49934005"
                           y3="4.23332"
                           yFract="0.5015782"
                           z3="6.36179"
                           zFract="0.28630918"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.11673"
                           xFract="0.25079739"
                           y3="2.09504"
                           yFract="0.24822749"
                           z3="6.41359"
                           zFract="0.28864041"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.0811"
                           xFract="0.24657583"
                           y3="6.30962"
                           yFract="0.74758531"
                           z3="6.37761"
                           zFract="0.28702115"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.43051"
                           xFract="0.99887559"
                           y3="2.08651"
                           yFract="0.24721682"
                           z3="4.21696"
                           zFract="0.18978218"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.10871"
                           xFract="0.24984716"
                           y3="4.22223"
                           yFract="0.50026422"
                           z3="4.20023"
                           zFract="0.18902925"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.16243"
                           xFract="0.25621209"
                           y3="8.41895"
                           yFract="0.99750592"
                           z3="8.55407"
                           zFract="0.38497165"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.23914"
                           xFract="0.50226777"
                           y3="8.40391"
                           yFract="0.99572393"
                           z3="6.35183"
                           zFract="0.28586094"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3626"
                           xFract="0.75386256"
                           y3="4.25935"
                           yFract="0.50466232"
                           z3="8.41623"
                           zFract="0.37876823"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.00777"
                           xFract="0.00092062"
                           y3="6.30968"
                           yFract="0.74759242"
                           z3="8.5264"
                           zFract="0.38372637"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.09641"
                           xFract="0.24838981"
                           y3="8.42104"
                           yFract="0.99775355"
                           z3="4.23148"
                           zFract="0.19043564"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.04313"
                           xFract="0.00511019"
                           y3="6.30307"
                           yFract="0.74680924"
                           z3="4.17477"
                           zFract="0.18788344"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.35085"
                           xFract="0.75247038"
                           y3="4.2626"
                           yFract="0.50504739"
                           z3="4.21742"
                           zFract="0.18980288"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.01379"
                           xFract="0.00163389"
                           y3="8.36705"
                           yFract="0.99135664"
                           z3="6.23418"
                           zFract="0.28056616"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.1919"
                           xFract="0.49667062"
                           y3="2.11569"
                           yFract="0.25067417"
                           z3="4.2393"
                           zFract="0.19078758"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.01893"
                           xFract="0.00224289"
                           y3="2.15676"
                           yFract="0.25554028"
                           z3="8.5983"
                           zFract="0.3869622"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.33293"
                           xFract="0.75034716"
                           y3="2.09061"
                           yFract="0.24770261"
                           z3="6.42236"
                           zFract="0.2890351"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.21821"
                           xFract="0.49978791"
                           y3="2.16012"
                           yFract="0.25593839"
                           z3="8.52903"
                           zFract="0.38384473"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.20655"
                           xFract="0.4984064"
                           y3="6.30949"
                           yFract="0.74756991"
                           z3="8.4951"
                           zFract="0.38231773"/>
                     <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="0.01983"
                           xFract="0.00234953"
                           y3="2.02702"
                           yFract="0.24016825"
                           z3="6.43761"
                           zFract="0.28972142"/>
                     <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="2.09583"
                           xFract="0.24832109"
                           y3="8.41704"
                           yFract="0.99727962"
                           z3="6.48574"
                           zFract="0.29188749"/>
                     <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="8.24586"
                           xFract="0.97699763"
                           y3="0.06712"
                           yFract="0.00795261"
                           z3="4.21274"
                           zFract="0.18959226"/>
                     <atom elementType="O"
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                           x3="0.17448"
                           xFract="0.02067299"
                           y3="0.2763"
                           yFract="0.03273697"
                           z3="9.2589"
                           zFract="0.41669217"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24635782"
                           y3="2.09788"
                           yFract="0.24856398"
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                           zFract="0.19384698"/>
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                           xFract="0.26493009"
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                           yFract="0.25020853"
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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="0.49845498"
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                           yFract="0.24558886"
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                           zFract="0.28633753"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
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                           xFract="0.75268957"
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                           yFract="0.99410308"
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                           xFract="0.5000"
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                           yFract="0.0000"
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                           xFract="0.51629502"
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                           xFract="0.49949171"
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                           xFract="0.7500"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.74986611"
                           y3="1.96732"
                           yFract="0.23309479"
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                           xFract="0.73696801"
                           y3="2.08579"
                           yFract="0.24713152"
                           z3="8.57756"
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="-0.00058768"
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                           yFract="0.74448815"
                           z3="6.19437"
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                           x3="2.1100"
                           xFract="0.2500"
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                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.11853"
                           xFract="0.25101066"
                           y3="4.20459"
                           yFract="0.49817417"
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                           xFract="0.0000"
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                           yFract="0.5000"
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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.53">
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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="0.99683768"
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                           yFract="0.0178436"
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                           xFract="0.7500"
                           y3="6.3300"
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                           xFract="0.75288152"
                           y3="6.33094"
                           yFract="0.75011137"
                           z3="6.37438"
                           zFract="0.28687579"/>
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                           xFract="0.24768839"
                           y3="4.23895"
                           yFract="0.50224526"
                           z3="8.44626"
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                           xFract="0.49973934"
                           y3="6.33531"
                           yFract="0.75062915"
                           z3="4.21928"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00118602"
                           y3="4.18276"
                           yFract="0.49558768"
                           z3="6.38277"
                           zFract="0.28725338"/>
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                           x3="6.24247"
                           xFract="0.73962915"
                           y3="-0.03096"
                           yFract="-0.00366825"
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                           zFract="0.38342079"/>
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                           xFract="0.74753436"
                           y3="0.01175"
                           yFract="0.00139218"
                           z3="4.23007"
                           zFract="0.19037219"/>
                     <atom elementType="Ni"
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                           xFract="0.49933294"
                           y3="4.2331"
                           yFract="0.50155213"
                           z3="6.36215"
                           zFract="0.28632538"/>
                     <atom elementType="Mg"
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                           x3="2.1167"
                           xFract="0.25079384"
                           y3="2.09511"
                           yFract="0.24823578"
                           z3="6.41373"
                           zFract="0.28864671"/>
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                           xFract="0.24655687"
                           y3="6.30935"
                           yFract="0.74755332"
                           z3="6.37751"
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                           y3="2.08617"
                           yFract="0.24717654"
                           z3="4.21702"
                           zFract="0.18978488"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
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                           xFract="0.24981991"
                           y3="4.22221"
                           yFract="0.50026185"
                           z3="4.20036"
                           zFract="0.1890351"/>
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                           x3="2.16226"
                           xFract="0.25619194"
                           y3="8.41911"
                           yFract="0.99752488"
                           z3="8.55408"
                           zFract="0.3849721"/>
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                           x3="4.23907"
                           xFract="0.50225948"
                           y3="8.40404"
                           yFract="0.99573934"
                           z3="6.35192"
                           zFract="0.28586499"/>
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                           xFract="0.75386019"
                           y3="4.25959"
                           yFract="0.50469076"
                           z3="8.41645"
                           zFract="0.37877813"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.0000"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
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                           xFract="0.7500"
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                           y3="4.2200"
                           yFract="0.5000"
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                           zFract="0.38373447"/>
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                           y3="6.3300"
                           yFract="0.7500"
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                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           x3="2.09646"
                           xFract="0.24839573"
                           y3="8.42097"
                           yFract="0.99774526"
                           z3="4.23145"
                           zFract="0.19043429"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           y3="6.30301"
                           yFract="0.74680213"
                           z3="4.1746"
                           zFract="0.18787579"/>
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
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                           xFract="0.75247512"
                           y3="4.2624"
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                           z3="4.21763"
                           zFract="0.18981233"/>
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                           xFract="0.00164455"
                           y3="8.36708"
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                           z3="6.23443"
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                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
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                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
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                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a61" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
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                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.55">
                  <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="8.41624"
                           xFract="0.99718483"
                           y3="0.15725"
                           yFract="0.01863152"
                           z3="10.20207"
                           zFract="0.45913906"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3548"
                           xFract="0.75293839"
                           y3="6.32999"
                           yFract="0.74999882"
                           z3="6.37715"
                           zFract="0.28700045"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.09179"
                           xFract="0.24784242"
                           y3="4.23873"
                           yFract="0.50221919"
                           z3="8.44604"
                           zFract="0.38010981"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21641"
                           xFract="0.49957464"
                           y3="6.3360"
                           yFract="0.7507109"
                           z3="4.2202"
                           zFract="0.18992799"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.00978"
                           xFract="0.00115877"
                           y3="4.18416"
                           yFract="0.49575355"
                           z3="6.38437"
                           zFract="0.28732538"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.24162"
                           xFract="0.73952844"
                           y3="-0.03259"
                           yFract="-0.00386137"
                           z3="8.51919"
                           zFract="0.38340189"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.31539"
                           xFract="0.74826896"
                           y3="0.01178"
                           yFract="0.00139573"
                           z3="4.22999"
                           zFract="0.19036859"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21387"
                           xFract="0.4992737"
                           y3="4.23112"
                           yFract="0.50131754"
                           z3="6.36541"
                           zFract="0.2864721"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1164"
                           xFract="0.25075829"
                           y3="2.09578"
                           yFract="0.24831517"
                           z3="6.41495"
                           zFract="0.28870162"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.07955"
                           xFract="0.24639218"
                           y3="6.3070"
                           yFract="0.74727488"
                           z3="6.37662"
                           zFract="0.2869766"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.43076"
                           xFract="0.99890521"
                           y3="2.08311"
                           yFract="0.24681398"
                           z3="4.21755"
                           zFract="0.18980873"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.10633"
                           xFract="0.24956517"
                           y3="4.22211"
                           yFract="0.50025"
                           z3="4.20156"
                           zFract="0.18908911"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1607"
                           xFract="0.25600711"
                           y3="8.42059"
                           yFract="0.99770024"
                           z3="8.55417"
                           zFract="0.38497615"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.23845"
                           xFract="0.50218602"
                           y3="8.40519"
                           yFract="0.99587559"
                           z3="6.35273"
                           zFract="0.28590144"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.36244"
                           xFract="0.7538436"
                           y3="4.26179"
                           yFract="0.50495142"
                           z3="8.41842"
                           zFract="0.37886679"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.00799"
                           xFract="0.00094668"
                           y3="6.31487"
                           yFract="0.74820735"
                           z3="8.5282"
                           zFract="0.38380738"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.09694"
                           xFract="0.24845261"
                           y3="8.42036"
                           yFract="0.99767299"
                           z3="4.23112"
                           zFract="0.19041944"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.04295"
                           xFract="0.00508886"
                           y3="6.3025"
                           yFract="0.74674171"
                           z3="4.17306"
                           zFract="0.18780648"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.35123"
                           xFract="0.7525154"
                           y3="4.26061"
                           yFract="0.50481161"
                           z3="4.21952"
                           zFract="0.18989739"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.01467"
                           xFract="0.00173815"
                           y3="8.36734"
                           yFract="0.991391"
                           z3="6.23672"
                           zFract="0.28068047"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.1929"
                           xFract="0.4967891"
                           y3="2.11339"
                           yFract="0.25040166"
                           z3="4.23886"
                           zFract="0.19076778"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.02149"
                           xFract="0.00254621"
                           y3="2.15449"
                           yFract="0.25527133"
                           z3="8.59469"
                           zFract="0.38679973"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.33403"
                           xFract="0.75047749"
                           y3="2.08982"
                           yFract="0.247609"
                           z3="6.42419"
                           zFract="0.28911746"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.21965"
                           xFract="0.49995853"
                           y3="2.16446"
                           yFract="0.25645261"
                           z3="8.52971"
                           zFract="0.38387534"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.20414"
                           xFract="0.49812085"
                           y3="6.30792"
                           yFract="0.74738389"
                           z3="8.49728"
                           zFract="0.38241584"/>
                     <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="0.02083"
                           xFract="0.00246801"
                           y3="2.0289"
                           yFract="0.240391"
                           z3="6.43834"
                           zFract="0.28975428"/>
                     <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="2.10005"
                           xFract="0.24882109"
                           y3="8.41714"
                           yFract="0.99729147"
                           z3="6.48813"
                           zFract="0.29199505"/>
                     <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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                           xFract="0.97650118"
                           y3="0.06639"
                           yFract="0.00786611"
                           z3="4.20586"
                           zFract="0.18928263"/>
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                           xFract="0.02164573"
                           y3="0.28147"
                           yFract="0.03334953"
                           z3="9.25669"
                           zFract="0.41659271"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24658412"
                           y3="2.09999"
                           yFract="0.24881398"
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                           zFract="0.19383393"/>
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                           xFract="0.26497038"
                           y3="2.11483"
                           yFract="0.25057227"
                           z3="8.52815"
                           zFract="0.38380513"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49865403"
                           y3="2.07149"
                           yFract="0.2454372"
                           z3="6.3652"
                           zFract="0.28646265"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75251185"
                           y3="8.38829"
                           yFract="0.99387322"
                           z3="6.46861"
                           zFract="0.29111656"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.51608531"
                           y3="8.42504"
                           yFract="0.99822749"
                           z3="4.24356"
                           zFract="0.1909793"/>
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                           xFract="0.49934123"
                           y3="-0.13566"
                           yFract="-0.01607346"
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                           zFract="0.38363861"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a60"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a41 a78" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.57">
                  <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="8.41481"
                           xFract="0.9970154"
                           y3="0.1540"
                           yFract="0.01824645"
                           z3="10.2007"
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.35457"
                           xFract="0.75291114"
                           y3="6.33045"
                           yFract="0.75005332"
                           z3="6.3758"
                           zFract="0.28693969"/>
                     <atom elementType="Ni"
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                           xFract="0.24776659"
                           y3="4.23884"
                           yFract="0.50223223"
                           z3="8.44615"
                           zFract="0.38011476"/>
                     <atom elementType="Ni"
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                           x3="4.21709"
                           xFract="0.49965521"
                           y3="6.33566"
                           yFract="0.75067062"
                           z3="4.21975"
                           zFract="0.18990774"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="0.00989"
                           xFract="0.0011718"
                           y3="4.18347"
                           yFract="0.4956718"
                           z3="6.38359"
                           zFract="0.28729028"/>
                     <atom elementType="Ni"
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                           x3="6.24204"
                           xFract="0.7395782"
                           y3="-0.0318"
                           yFract="-0.00376777"
                           z3="8.5194"
                           zFract="0.38341134"/>
                     <atom elementType="Ni"
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                           xFract="0.74790995"
                           y3="0.01176"
                           yFract="0.00139336"
                           z3="4.23003"
                           zFract="0.19037039"/>
                     <atom elementType="Ni"
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                           x3="4.21411"
                           xFract="0.49930213"
                           y3="4.23209"
                           yFract="0.50143246"
                           z3="6.36382"
                           zFract="0.28640054"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.11655"
                           xFract="0.25077607"
                           y3="2.09545"
                           yFract="0.24827607"
                           z3="6.41435"
                           zFract="0.28867462"/>
                     <atom elementType="Mg"
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                           x3="2.08023"
                           xFract="0.24647275"
                           y3="6.30815"
                           yFract="0.74741114"
                           z3="6.37706"
                           zFract="0.2869964"/>
                     <atom elementType="Mg"
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                           xFract="0.99889218"
                           y3="2.08461"
                           yFract="0.24699171"
                           z3="4.21729"
                           zFract="0.18979703"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.24968957"
                           y3="4.22216"
                           yFract="0.50025592"
                           z3="4.20097"
                           zFract="0.18906256"/>
                     <atom elementType="Mg"
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                           xFract="0.25609716"
                           y3="8.41987"
                           yFract="0.99761493"
                           z3="8.55413"
                           zFract="0.38497435"/>
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                           xFract="0.50222156"
                           y3="8.40463"
                           yFract="0.99580924"
                           z3="6.35233"
                           zFract="0.28588344"/>
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                           x3="6.36251"
                           xFract="0.7538519"
                           y3="4.26071"
                           yFract="0.50482346"
                           z3="8.41746"
                           zFract="0.37882358"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00093483"
                           y3="6.31258"
                           yFract="0.74793602"
                           z3="8.52741"
                           zFract="0.38377183"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.24842536"
                           y3="8.42066"
                           yFract="0.99770853"
                           z3="4.23128"
                           zFract="0.19042664"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00509834"
                           y3="6.30275"
                           yFract="0.74677133"
                           z3="4.17381"
                           zFract="0.18784023"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           z3="4.2186"
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                           yFract="0.99137559"
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                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
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                     <bond atomRefs2="a41 a78" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.58">
                  <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="8.41493"
                           xFract="0.99702962"
                           y3="0.15433"
                           yFract="0.01828555"
                           z3="10.20124"
                           zFract="0.45910171"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.35449"
                           xFract="0.75290166"
                           y3="6.33035"
                           yFract="0.75004147"
                           z3="6.37585"
                           zFract="0.28694194"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.09112"
                           xFract="0.24776303"
                           y3="4.23883"
                           yFract="0.50223104"
                           z3="8.44604"
                           zFract="0.38010981"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21713"
                           xFract="0.49965995"
                           y3="6.33566"
                           yFract="0.75067062"
                           z3="4.21988"
                           zFract="0.18991359"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.00986"
                           xFract="0.00116825"
                           y3="4.18359"
                           yFract="0.49568602"
                           z3="6.38367"
                           zFract="0.28729388"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.24187"
                           xFract="0.73955806"
                           y3="-0.03174"
                           yFract="-0.00376066"
                           z3="8.51936"
                           zFract="0.38340954"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.31153"
                           xFract="0.74781161"
                           y3="0.01164"
                           yFract="0.00137915"
                           z3="4.22991"
                           zFract="0.19036499"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21412"
                           xFract="0.49930332"
                           y3="4.23203"
                           yFract="0.50142536"
                           z3="6.36385"
                           zFract="0.28640189"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.11664"
                           xFract="0.25078673"
                           y3="2.09549"
                           yFract="0.24828081"
                           z3="6.4143"
                           zFract="0.28867237"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.08027"
                           xFract="0.24647749"
                           y3="6.30814"
                           yFract="0.74740995"
                           z3="6.37699"
                           zFract="0.28699325"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.43069"
                           xFract="0.99889692"
                           y3="2.08466"
                           yFract="0.24699763"
                           z3="4.21724"
                           zFract="0.18979478"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.10732"
                           xFract="0.24968246"
                           y3="4.22208"
                           yFract="0.50024645"
                           z3="4.2010"
                           zFract="0.18906391"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1616"
                           xFract="0.25611374"
                           y3="8.41995"
                           yFract="0.99762441"
                           z3="8.55411"
                           zFract="0.38497345"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.23874"
                           xFract="0.50222038"
                           y3="8.40467"
                           yFract="0.99581398"
                           z3="6.35235"
                           zFract="0.28588434"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.36264"
                           xFract="0.7538673"
                           y3="4.26076"
                           yFract="0.50482938"
                           z3="8.41757"
                           zFract="0.37882853"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0078"
                           xFract="0.00092417"
                           y3="6.31287"
                           yFract="0.74797038"
                           z3="8.52752"
                           zFract="0.38377678"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.09673"
                           xFract="0.24842773"
                           y3="8.42061"
                           yFract="0.99770261"
                           z3="4.23127"
                           zFract="0.19042619"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.04304"
                           xFract="0.00509953"
                           y3="6.30272"
                           yFract="0.74676777"
                           z3="4.17375"
                           zFract="0.18783753"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.35102"
                           xFract="0.75249052"
                           y3="4.2614"
                           yFract="0.50490521"
                           z3="4.21868"
                           zFract="0.18985959"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.01436"
                           xFract="0.00170142"
                           y3="8.36717"
                           yFract="0.99137085"
                           z3="6.23554"
                           zFract="0.28062736"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.19246"
                           xFract="0.49673697"
                           y3="2.11429"
                           yFract="0.25050829"
                           z3="4.2391"
                           zFract="0.19077858"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.02041"
                           xFract="0.00241825"
                           y3="2.15576"
                           yFract="0.2554218"
                           z3="8.59609"
                           zFract="0.38686274"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.33357"
                           xFract="0.75042299"
                           y3="2.09018"
                           yFract="0.24765166"
                           z3="6.42353"
                           zFract="0.28908776"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.21916"
                           xFract="0.49990047"
                           y3="2.16262"
                           yFract="0.2562346"
                           z3="8.52936"
                           zFract="0.38385959"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.20499"
                           xFract="0.49822156"
                           y3="6.30878"
                           yFract="0.74748578"
                           z3="8.49633"
                           zFract="0.38237309"/>
                     <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="0.02042"
                           xFract="0.00241943"
                           y3="2.02794"
                           yFract="0.24027725"
                           z3="6.43787"
                           zFract="0.28973312"/>
                     <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="2.09805"
                           xFract="0.24858412"
                           y3="8.41715"
                           yFract="0.99729265"
                           z3="6.48705"
                           zFract="0.29194644"/>
                     <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="8.24383"
                           xFract="0.97675711"
                           y3="0.06665"
                           yFract="0.00789692"
                           z3="4.20905"
                           zFract="0.18942619"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.17956"
                           xFract="0.02127488"
                           y3="0.27937"
                           yFract="0.03310071"
                           z3="9.25732"
                           zFract="0.41662106"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="2.08034"
                           xFract="0.24648578"
                           y3="2.09908"
                           yFract="0.24870616"
                           z3="4.3072"
                           zFract="0.19384338"/>
                     <atom elementType="O"
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                           x3="2.23621"
                           xFract="0.26495379"
                           y3="2.11371"
                           yFract="0.25043957"
                           z3="8.52905"
                           zFract="0.38384563"/>
                     <atom elementType="O"
                           id="a52"
                           x3="4.2200"
                           xFract="0.5000"
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                     <bond atomRefs2="a31 a63" order="S"/>
                     <bond atomRefs2="a32 a66" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a67" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a33 a42" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a34 a74" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a61" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.60">
                  <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="8.41566"
                           xFract="0.99711611"
                           y3="0.15584"
                           yFract="0.01846445"
                           z3="10.20261"
                           zFract="0.45916337"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.35417"
                           xFract="0.75286374"
                           y3="6.32996"
                           yFract="0.74999526"
                           z3="6.37602"
                           zFract="0.28694959"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.09097"
                           xFract="0.24774526"
                           y3="4.2388"
                           yFract="0.50222749"
                           z3="8.44558"
                           zFract="0.38008911"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21728"
                           xFract="0.49967773"
                           y3="6.3356"
                           yFract="0.75066351"
                           z3="4.22041"
                           zFract="0.18993744"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.00973"
                           xFract="0.00115284"
                           y3="4.18405"
                           yFract="0.49574052"
                           z3="6.38398"
                           zFract="0.28730783"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.24121"
                           xFract="0.73947986"
                           y3="-0.03148"
                           yFract="-0.00372986"
                           z3="8.51917"
                           zFract="0.38340099"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.30842"
                           xFract="0.74744313"
                           y3="0.01117"
                           yFract="0.00132346"
                           z3="4.22944"
                           zFract="0.19034383"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21412"
                           xFract="0.49930332"
                           y3="4.23183"
                           yFract="0.50140166"
                           z3="6.36396"
                           zFract="0.28640684"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.11699"
                           xFract="0.2508282"
                           y3="2.09566"
                           yFract="0.24830095"
                           z3="6.41409"
                           zFract="0.28866292"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.08046"
                           xFract="0.2465"
                           y3="6.30811"
                           yFract="0.7474064"
                           z3="6.37673"
                           zFract="0.28698155"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.43086"
                           xFract="0.99891706"
                           y3="2.08488"
                           yFract="0.2470237"
                           z3="4.21702"
                           zFract="0.18978488"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.10708"
                           xFract="0.24965403"
                           y3="4.22173"
                           yFract="0.50020498"
                           z3="4.20108"
                           zFract="0.18906751"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.16223"
                           xFract="0.25618839"
                           y3="8.42031"
                           yFract="0.99766706"
                           z3="8.55403"
                           zFract="0.38496985"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.23869"
                           xFract="0.50221445"
                           y3="8.40486"
                           yFract="0.99583649"
                           z3="6.35243"
                           zFract="0.28588794"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.36318"
                           xFract="0.75393128"
                           y3="4.26094"
                           yFract="0.50485071"
                           z3="8.41803"
                           zFract="0.37884923"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.00739"
                           xFract="0.00087559"
                           y3="6.3141"
                           yFract="0.74811611"
                           z3="8.52797"
                           zFract="0.38379703"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.09681"
                           xFract="0.2484372"
                           y3="8.42043"
                           yFract="0.99768128"
                           z3="4.23122"
                           zFract="0.19042394"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0431"
                           xFract="0.00510664"
                           y3="6.30262"
                           yFract="0.74675592"
                           z3="4.17349"
                           zFract="0.18782583"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.35084"
                           xFract="0.75246919"
                           y3="4.26104"
                           yFract="0.50486256"
                           z3="4.21902"
                           zFract="0.18987489"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.01463"
                           xFract="0.00173341"
                           y3="8.36699"
                           yFract="0.99134953"
                           z3="6.23525"
                           zFract="0.28061431"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.19245"
                           xFract="0.49673578"
                           y3="2.11386"
                           yFract="0.25045735"
                           z3="4.23929"
                           zFract="0.19078713"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.02056"
                           xFract="0.00243602"
                           y3="2.15688"
                           yFract="0.2555545"
                           z3="8.59531"
                           zFract="0.38682763"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.33368"
                           xFract="0.75043602"
                           y3="2.09024"
                           yFract="0.24765877"
                           z3="6.42408"
                           zFract="0.28911251"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.21974"
                           xFract="0.49996919"
                           y3="2.16293"
                           yFract="0.25627133"
                           z3="8.52912"
                           zFract="0.38384878"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.20408"
                           xFract="0.49811374"
                           y3="6.30946"
                           yFract="0.74756635"
                           z3="8.49634"
                           zFract="0.38237354"/>
                     <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="0.02053"
                           xFract="0.00243246"
                           y3="2.0274"
                           yFract="0.24021327"
                           z3="6.43725"
                           zFract="0.28970522"/>
                     <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="2.0974"
                           xFract="0.24850711"
                           y3="8.4174"
                           yFract="0.99732227"
                           z3="6.48687"
                           zFract="0.29193834"/>
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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="8.24509"
                           xFract="0.9769064"
                           y3="0.0664"
                           yFract="0.0078673"
                           z3="4.20975"
                           zFract="0.1894577"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.18137"
                           xFract="0.02148934"
                           y3="0.27998"
                           yFract="0.03317299"
                           z3="9.25677"
                           zFract="0.41659631"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24648934"
                           y3="2.09908"
                           yFract="0.24870616"
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                           zFract="0.19385824"/>
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                           xFract="0.26496564"
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                           zFract="0.38382178"/>
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           yFract="0.24550237"
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                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.61">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.99724289"
                           y3="0.15737"
                           yFract="0.01864573"
                           z3="10.20185"
                           zFract="0.45912916"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.35391"
                           xFract="0.75283294"
                           y3="6.32967"
                           yFract="0.7499609"
                           z3="6.37609"
                           zFract="0.28695275"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.09084"
                           xFract="0.24772986"
                           y3="4.23881"
                           yFract="0.50222867"
                           z3="8.44521"
                           zFract="0.38007246"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21741"
                           xFract="0.49969313"
                           y3="6.33544"
                           yFract="0.75064455"
                           z3="4.22079"
                           zFract="0.18995455"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.00962"
                           xFract="0.00113981"
                           y3="4.18439"
                           yFract="0.49578081"
                           z3="6.38414"
                           zFract="0.28731503"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.24072"
                           xFract="0.7394218"
                           y3="-0.03122"
                           yFract="-0.00369905"
                           z3="8.51896"
                           zFract="0.38339154"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.30658"
                           xFract="0.74722512"
                           y3="0.01084"
                           yFract="0.00128436"
                           z3="4.22909"
                           zFract="0.19032808"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21415"
                           xFract="0.49930687"
                           y3="4.23171"
                           yFract="0.50138744"
                           z3="6.36402"
                           zFract="0.28640954"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.11726"
                           xFract="0.25086019"
                           y3="2.09583"
                           yFract="0.24832109"
                           z3="6.4139"
                           zFract="0.28865437"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.08061"
                           xFract="0.24651777"
                           y3="6.30812"
                           yFract="0.74740758"
                           z3="6.37653"
                           zFract="0.28697255"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.43093"
                           xFract="0.99892536"
                           y3="2.0850"
                           yFract="0.24703791"
                           z3="4.21685"
                           zFract="0.18977723"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.10693"
                           xFract="0.24963626"
                           y3="4.22142"
                           yFract="0.50016825"
                           z3="4.20108"
                           zFract="0.18906751"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.16281"
                           xFract="0.25625711"
                           y3="8.42065"
                           yFract="0.99770735"
                           z3="8.55396"
                           zFract="0.3849667"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.23868"
                           xFract="0.50221327"
                           y3="8.40498"
                           yFract="0.99585071"
                           z3="6.35252"
                           zFract="0.28589199"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.36364"
                           xFract="0.75398578"
                           y3="4.26108"
                           yFract="0.5048673"
                           z3="8.41842"
                           zFract="0.37886679"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a25"
                           x3="0.0070"
                           xFract="0.00082938"
                           y3="6.31516"
                           yFract="0.74824171"
                           z3="8.52834"
                           zFract="0.38381368"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a28"
                           x3="2.09682"
                           xFract="0.24843839"
                           y3="8.42029"
                           yFract="0.99766469"
                           z3="4.23118"
                           zFract="0.19042214"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.04312"
                           xFract="0.005109"
                           y3="6.30256"
                           yFract="0.74674882"
                           z3="4.17329"
                           zFract="0.18781683"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a34"
                           x3="6.35064"
                           xFract="0.7524455"
                           y3="4.26071"
                           yFract="0.50482346"
                           z3="4.21927"
                           zFract="0.18988614"/>
                     <atom elementType="Zn"
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                           x3="0.0148"
                           xFract="0.00175355"
                           y3="8.36686"
                           yFract="0.99133412"
                           z3="6.23494"
                           zFract="0.28060036"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.19242"
                           xFract="0.49673223"
                           y3="2.11359"
                           yFract="0.25042536"
                           z3="4.23944"
                           zFract="0.19079388"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.02068"
                           xFract="0.00245024"
                           y3="2.15777"
                           yFract="0.25565995"
                           z3="8.59465"
                           zFract="0.38679793"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.33383"
                           xFract="0.75045379"
                           y3="2.09029"
                           yFract="0.24766469"
                           z3="6.42451"
                           zFract="0.28913186"/>
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                           id="a40"
                           x3="4.22018"
                           xFract="0.50002133"
                           y3="2.16317"
                           yFract="0.25629976"
                           z3="8.52893"
                           zFract="0.38384023"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.20331"
                           xFract="0.49802251"
                           y3="6.30995"
                           yFract="0.74762441"
                           z3="8.49632"
                           zFract="0.38237264"/>
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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="0.02062"
                           xFract="0.00244313"
                           y3="2.02694"
                           yFract="0.24015877"
                           z3="6.43665"
                           zFract="0.28967822"/>
                     <atom elementType="O"
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
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                     <bond atomRefs2="a21 a46" order="S"/>
                     <bond atomRefs2="a21 a49" order="S"/>
                     <bond atomRefs2="a22 a79" order="S"/>
                     <bond atomRefs2="a22 a74" order="S"/>
                     <bond atomRefs2="a22 a59" order="S"/>
                     <bond atomRefs2="a22 a76" order="S"/>
                     <bond atomRefs2="a23 a59" order="S"/>
                     <bond atomRefs2="a23 a54" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a60" order="S"/>
                     <bond atomRefs2="a23 a74" order="S"/>
                     <bond atomRefs2="a24 a66" order="S"/>
                     <bond atomRefs2="a24 a69" order="S"/>
                     <bond atomRefs2="a24 a64" order="S"/>
                     <bond atomRefs2="a24 a49" order="S"/>
                     <bond atomRefs2="a24 a76" order="S"/>
                     <bond atomRefs2="a25 a71" order="S"/>
                     <bond atomRefs2="a26 a70" order="S"/>
                     <bond atomRefs2="a26 a69" order="S"/>
                     <bond atomRefs2="a26 a64" order="S"/>
                     <bond atomRefs2="a26 a62" order="S"/>
                     <bond atomRefs2="a26 a72" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a27 a49" order="S"/>
                     <bond atomRefs2="a27 a42" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a28 a70" order="S"/>
                     <bond atomRefs2="a29 a44" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a29 a56" order="S"/>
                     <bond atomRefs2="a30 a72" order="S"/>
                     <bond atomRefs2="a30 a74" order="S"/>
                     <bond atomRefs2="a30 a52" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a31 a70" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a31 a63" order="S"/>
                     <bond atomRefs2="a32 a66" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a67" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a33 a42" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a34 a74" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a61" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.63">
                  <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="8.41756"
                           xFract="0.99734123"
                           y3="0.15868"
                           yFract="0.01880095"
                           z3="10.20185"
                           zFract="0.45912916"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.35375"
                           xFract="0.75281398"
                           y3="6.32948"
                           yFract="0.74993839"
                           z3="6.37609"
                           zFract="0.28695275"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.09078"
                           xFract="0.24772275"
                           y3="4.23885"
                           yFract="0.50223341"
                           z3="8.44493"
                           zFract="0.38005986"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21749"
                           xFract="0.49970261"
                           y3="6.3352"
                           yFract="0.75061611"
                           z3="4.2210"
                           zFract="0.189964"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.00951"
                           xFract="0.00112678"
                           y3="4.18465"
                           yFract="0.49581161"
                           z3="6.38416"
                           zFract="0.28731593"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.24042"
                           xFract="0.73938626"
                           y3="-0.03101"
                           yFract="-0.00367417"
                           z3="8.5187"
                           zFract="0.38337984"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.30623"
                           xFract="0.74718365"
                           y3="0.01067"
                           yFract="0.00126422"
                           z3="4.22889"
                           zFract="0.19031908"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21418"
                           xFract="0.49931043"
                           y3="4.23163"
                           yFract="0.50137796"
                           z3="6.36413"
                           zFract="0.28641449"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.11742"
                           xFract="0.25087915"
                           y3="2.09598"
                           yFract="0.24833886"
                           z3="6.41375"
                           zFract="0.28864761"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.0807"
                           xFract="0.24652844"
                           y3="6.30814"
                           yFract="0.74740995"
                           z3="6.37639"
                           zFract="0.28696625"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.4309"
                           xFract="0.9989218"
                           y3="2.08493"
                           yFract="0.24702962"
                           z3="4.21675"
                           zFract="0.18977273"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.10685"
                           xFract="0.24962678"
                           y3="4.22115"
                           yFract="0.50013626"
                           z3="4.20103"
                           zFract="0.18906526"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.16322"
                           xFract="0.25630569"
                           y3="8.42101"
                           yFract="0.99775"
                           z3="8.55393"
                           zFract="0.38496535"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.23872"
                           xFract="0.50221801"
                           y3="8.40505"
                           yFract="0.995859"
                           z3="6.35263"
                           zFract="0.28589694"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.36396"
                           xFract="0.7540237"
                           y3="4.26126"
                           yFract="0.50488863"
                           z3="8.41876"
                           zFract="0.37888209"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.00667"
                           xFract="0.00079028"
                           y3="6.31614"
                           yFract="0.74835782"
                           z3="8.52864"
                           zFract="0.38382718"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.09677"
                           xFract="0.24843246"
                           y3="8.42016"
                           yFract="0.99764929"
                           z3="4.2311"
                           zFract="0.19041854"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.04309"
                           xFract="0.00510545"
                           y3="6.30252"
                           yFract="0.74674408"
                           z3="4.1731"
                           zFract="0.18780828"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.35047"
                           xFract="0.75242536"
                           y3="4.26039"
                           yFract="0.50478555"
                           z3="4.21946"
                           zFract="0.18989469"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.01486"
                           xFract="0.00176066"
                           y3="8.36677"
                           yFract="0.99132346"
                           z3="6.23468"
                           zFract="0.28058866"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.19241"
                           xFract="0.49673104"
                           y3="2.11348"
                           yFract="0.25041232"
                           z3="4.23953"
                           zFract="0.19079793"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.02081"
                           xFract="0.00246564"
                           y3="2.15819"
                           yFract="0.25570972"
                           z3="8.59412"
                           zFract="0.38677408"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.33404"
                           xFract="0.75047867"
                           y3="2.09029"
                           yFract="0.24766469"
                           z3="6.42479"
                           zFract="0.28914446"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.22051"
                           xFract="0.50006043"
                           y3="2.16343"
                           yFract="0.25633057"
                           z3="8.52878"
                           zFract="0.38383348"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.20262"
                           xFract="0.49794076"
                           y3="6.31016"
                           yFract="0.74764929"
                           z3="8.49632"
                           zFract="0.38237264"/>
                     <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="0.0207"
                           xFract="0.00245261"
                           y3="2.02664"
                           yFract="0.24012322"
                           z3="6.43616"
                           zFract="0.28965617"/>
                     <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="2.09648"
                           xFract="0.2483981"
                           y3="8.41777"
                           yFract="0.99736611"
                           z3="6.48628"
                           zFract="0.29191179"/>
                     <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="8.24634"
                           xFract="0.9770545"
                           y3="0.06596"
                           yFract="0.00781517"
                           z3="4.2108"
                           zFract="0.18950495"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.18374"
                           xFract="0.02177014"
                           y3="0.28074"
                           yFract="0.03326303"
                           z3="9.25877"
                           zFract="0.41668632"/>
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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="0.24651066"
                           y3="2.09876"
                           yFract="0.24866825"
                           z3="4.30806"
                           zFract="0.19388209"/>
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                           xFract="0.26500474"
                           y3="2.11653"
                           yFract="0.2507737"
                           z3="8.52753"
                           zFract="0.38377723"/>
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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="0.49869076"
                           y3="2.07197"
                           yFract="0.24549408"
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                           zFract="0.2864595"/>
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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="0.75274171"
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                           yFract="0.99393128"
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                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.51641825"
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                           xFract="0.4994218"
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                           xFract="0.7500"
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                           yFract="0.2500"
                           z3="0.0000"
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                           xFract="0.74971327"
                           y3="1.96749"
                           yFract="0.23311493"
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                           xFract="0.73736967"
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                           yFract="0.24692299"
                           z3="8.5782"
                           zFract="0.38605761"/>
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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="-0.00058768"
                           y3="6.2828"
                           yFract="0.74440758"
                           z3="6.19027"
                           zFract="0.27859001"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a65"
                           x3="2.11838"
                           xFract="0.25099289"
                           y3="4.20476"
                           yFract="0.49819431"
                           z3="6.38115"
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                     <atom elementType="O"
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
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                           xFract="-0.00037441"
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                           x3="-0.01386"
                           xFract="-0.00164218"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.64">
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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="0.99753081"
                           y3="0.16129"
                           yFract="0.01911019"
                           z3="10.20253"
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
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                           xFract="0.75278436"
                           y3="6.32916"
                           yFract="0.74990047"
                           z3="6.37603"
                           zFract="0.28695005"/>
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                           x3="2.0907"
                           xFract="0.24771327"
                           y3="4.23895"
                           yFract="0.50224526"
                           z3="8.44441"
                           zFract="0.38003645"/>
                     <atom elementType="Ni"
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                           x3="4.21762"
                           xFract="0.49971801"
                           y3="6.33461"
                           yFract="0.75054621"
                           z3="4.22133"
                           zFract="0.18997885"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00110071"
                           y3="4.18514"
                           yFract="0.49586967"
                           z3="6.38409"
                           zFract="0.28731278"/>
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                           id="a9"
                           x3="6.23994"
                           xFract="0.73932938"
                           y3="-0.0306"
                           yFract="-0.00362559"
                           z3="8.51813"
                           zFract="0.38335419"/>
                     <atom elementType="Ni"
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                           x3="6.30674"
                           xFract="0.74724408"
                           y3="0.01044"
                           yFract="0.00123697"
                           z3="4.22856"
                           zFract="0.19030423"/>
                     <atom elementType="Ni"
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                           x3="4.21425"
                           xFract="0.49931872"
                           y3="4.23148"
                           yFract="0.50136019"
                           z3="6.3644"
                           zFract="0.28642664"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.11769"
                           xFract="0.25091114"
                           y3="2.09631"
                           yFract="0.24837796"
                           z3="6.41347"
                           zFract="0.28863501"/>
                     <atom elementType="Mg"
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                           x3="2.08083"
                           xFract="0.24654384"
                           y3="6.30819"
                           yFract="0.74741588"
                           z3="6.37615"
                           zFract="0.28695545"/>
                     <atom elementType="Mg"
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                           xFract="0.99890403"
                           y3="2.08462"
                           yFract="0.24699289"
                           z3="4.21659"
                           zFract="0.18976553"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="2.10671"
                           xFract="0.24961019"
                           y3="4.22062"
                           yFract="0.50007346"
                           z3="4.20089"
                           zFract="0.18905896"/>
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                           xFract="0.25639455"
                           y3="8.42181"
                           yFract="0.99784479"
                           z3="8.55388"
                           zFract="0.3849631"/>
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                           x3="4.23885"
                           xFract="0.50223341"
                           y3="8.40517"
                           yFract="0.99587322"
                           z3="6.35286"
                           zFract="0.28590729"/>
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                           xFract="0.7540936"
                           y3="4.26164"
                           yFract="0.50493365"
                           z3="8.41945"
                           zFract="0.37891314"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.7500"
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                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
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                           y3="6.31817"
                           yFract="0.74859834"
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                           zFract="0.38385284"/>
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                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.09662"
                           xFract="0.24841469"
                           y3="8.4199"
                           yFract="0.99761848"
                           z3="4.23092"
                           zFract="0.19041044"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00509479"
                           y3="6.30246"
                           yFract="0.74673697"
                           z3="4.17271"
                           zFract="0.18779073"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           y3="4.2597"
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                           zFract="0.18991089"/>
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                           xFract="0.00176659"
                           y3="8.36663"
                           yFract="0.99130687"
                           z3="6.23415"
                           zFract="0.28056481"/>
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                           y3="2.11337"
                           yFract="0.25039929"
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                           zFract="0.19080468"/>
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                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a61" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
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                     <bond atomRefs2="a40 a78" order="S"/>
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                     <bond atomRefs2="a41 a71" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.66">
                  <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="8.42349"
                           xFract="0.99804384"
                           y3="0.1684"
                           yFract="0.01995261"
                           z3="10.20557"
                           zFract="0.45929658"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.35313"
                           xFract="0.75274052"
                           y3="6.32851"
                           yFract="0.74982346"
                           z3="6.37568"
                           zFract="0.28693429"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.09065"
                           xFract="0.24770735"
                           y3="4.2395"
                           yFract="0.50231043"
                           z3="8.44337"
                           zFract="0.37998965"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21761"
                           xFract="0.49971682"
                           y3="6.3334"
                           yFract="0.75040284"
                           z3="4.2218"
                           zFract="0.1900"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.00882"
                           xFract="0.00104502"
                           y3="4.18626"
                           yFract="0.49600237"
                           z3="6.38348"
                           zFract="0.28728533"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.23914"
                           xFract="0.7392346"
                           y3="-0.02981"
                           yFract="-0.00353199"
                           z3="8.5161"
                           zFract="0.38326283"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.30929"
                           xFract="0.74754621"
                           y3="0.00992"
                           yFract="0.00117536"
                           z3="4.22832"
                           zFract="0.19029343"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21443"
                           xFract="0.49934005"
                           y3="4.23104"
                           yFract="0.50130806"
                           z3="6.36582"
                           zFract="0.28649055"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.11816"
                           xFract="0.25096682"
                           y3="2.09701"
                           yFract="0.2484609"
                           z3="6.41268"
                           zFract="0.28859946"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.08077"
                           xFract="0.24653673"
                           y3="6.3084"
                           yFract="0.74744076"
                           z3="6.37547"
                           zFract="0.28692484"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.43035"
                           xFract="0.99885664"
                           y3="2.0833"
                           yFract="0.24683649"
                           z3="4.21645"
                           zFract="0.18975923"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.10632"
                           xFract="0.24956398"
                           y3="4.21948"
                           yFract="0.49993839"
                           z3="4.20066"
                           zFract="0.1890486"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.16539"
                           xFract="0.2565628"
                           y3="8.4242"
                           yFract="0.99812796"
                           z3="8.55357"
                           zFract="0.38494914"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.23928"
                           xFract="0.50228436"
                           y3="8.40533"
                           yFract="0.99589218"
                           z3="6.35307"
                           zFract="0.28591674"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.36565"
                           xFract="0.75422393"
                           y3="4.26296"
                           yFract="0.50509005"
                           z3="8.42124"
                           zFract="0.3789937"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.00442"
                           xFract="0.0005237"
                           y3="6.32374"
                           yFract="0.74925829"
                           z3="8.53048"
                           zFract="0.38390999"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.09636"
                           xFract="0.24838389"
                           y3="8.41925"
                           yFract="0.99754147"
                           z3="4.23051"
                           zFract="0.19039199"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0427"
                           xFract="0.00505924"
                           y3="6.30207"
                           yFract="0.74669076"
                           z3="4.17153"
                           zFract="0.18773762"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.34928"
                           xFract="0.75228436"
                           y3="4.25775"
                           yFract="0.50447275"
                           z3="4.22074"
                           zFract="0.1899523"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.01502"
                           xFract="0.00177962"
                           y3="8.36622"
                           yFract="0.99125829"
                           z3="6.23352"
                           zFract="0.28053645"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.19256"
                           xFract="0.49674882"
                           y3="2.11306"
                           yFract="0.25036256"
                           z3="4.24015"
                           zFract="0.19082583"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.02217"
                           xFract="0.00262678"
                           y3="2.1592"
                           yFract="0.25582938"
                           z3="8.59032"
                           zFract="0.38660306"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.33609"
                           xFract="0.75072156"
                           y3="2.09014"
                           yFract="0.24764692"
                           z3="6.42612"
                           zFract="0.28920432"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.22259"
                           xFract="0.50030687"
                           y3="2.16587"
                           yFract="0.25661967"
                           z3="8.52796"
                           zFract="0.38379658"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.19766"
                           xFract="0.49735308"
                           y3="6.31024"
                           yFract="0.74765877"
                           z3="8.49657"
                           zFract="0.38238389"/>
                     <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="0.02127"
                           xFract="0.00252014"
                           y3="2.02566"
                           yFract="0.24000711"
                           z3="6.43319"
                           zFract="0.2895225"/>
                     <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="2.09586"
                           xFract="0.24832464"
                           y3="8.41842"
                           yFract="0.99744313"
                           z3="6.48424"
                           zFract="0.29181998"/>
                     <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="8.24656"
                           xFract="0.97708057"
                           y3="0.06491"
                           yFract="0.00769076"
                           z3="4.21133"
                           zFract="0.1895288"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.19402"
                           xFract="0.02298815"
                           y3="0.28582"
                           yFract="0.03386493"
                           z3="9.26036"
                           zFract="0.41675788"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24667654"
                           y3="2.09699"
                           yFract="0.24845853"
                           z3="4.30897"
                           zFract="0.19392304"/>
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                           x3="2.23834"
                           xFract="0.26520616"
                           y3="2.12247"
                           yFract="0.25147749"
                           z3="8.52351"
                           zFract="0.38359631"/>
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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="4.21085"
                           xFract="0.49891588"
                           y3="2.07124"
                           yFract="0.24540758"
                           z3="6.36635"
                           zFract="0.2865144"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.35328"
                           xFract="0.75275829"
                           y3="8.38752"
                           yFract="0.99378199"
                           z3="6.46136"
                           zFract="0.29079028"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.51629976"
                           y3="8.42465"
                           yFract="0.99818128"
                           z3="4.24376"
                           zFract="0.1909883"/>
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                           x3="4.21472"
                           xFract="0.49937441"
                           y3="-0.13152"
                           yFract="-0.01558294"
                           z3="8.52561"
                           zFract="0.38369082"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.3268"
                           xFract="0.74962085"
                           y3="1.96669"
                           yFract="0.23302014"
                           z3="4.28504"
                           zFract="0.19284608"/>
                     <atom elementType="O"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a60" 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.69">
                  <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="8.42673"
                           xFract="0.99842773"
                           y3="0.1730"
                           yFract="0.02049763"
                           z3="10.20661"
                           zFract="0.45934338"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.35343"
                           xFract="0.75277607"
                           y3="6.32847"
                           yFract="0.74981872"
                           z3="6.37508"
                           zFract="0.28690729"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.09083"
                           xFract="0.24772867"
                           y3="4.24029"
                           yFract="0.50240403"
                           z3="8.44346"
                           zFract="0.3799937"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2170"
                           xFract="0.49964455"
                           y3="6.33352"
                           yFract="0.75041706"
                           z3="4.22136"
                           zFract="0.1899802"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.00881"
                           xFract="0.00104384"
                           y3="4.18653"
                           yFract="0.49603436"
                           z3="6.38248"
                           zFract="0.28724032"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.23948"
                           xFract="0.73927488"
                           y3="-0.03005"
                           yFract="-0.00356043"
                           z3="8.51405"
                           zFract="0.38317057"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.31181"
                           xFract="0.74784479"
                           y3="0.00965"
                           yFract="0.00114336"
                           z3="4.22924"
                           zFract="0.19033483"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21452"
                           xFract="0.49935071"
                           y3="4.2308"
                           yFract="0.50127962"
                           z3="6.3678"
                           zFract="0.28657966"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1181"
                           xFract="0.25095972"
                           y3="2.09704"
                           yFract="0.24846445"
                           z3="6.41214"
                           zFract="0.28857516"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.07996"
                           xFract="0.24644076"
                           y3="6.30872"
                           yFract="0.74747867"
                           z3="6.37503"
                           zFract="0.28690504"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.4302"
                           xFract="0.99883886"
                           y3="2.08192"
                           yFract="0.24667299"
                           z3="4.2169"
                           zFract="0.18977948"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.10609"
                           xFract="0.24953673"
                           y3="4.21944"
                           yFract="0.49993365"
                           z3="4.20084"
                           zFract="0.18905671"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.16529"
                           xFract="0.25655095"
                           y3="8.42598"
                           yFract="0.99833886"
                           z3="8.55302"
                           zFract="0.38492439"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.23958"
                           xFract="0.50231991"
                           y3="8.40511"
                           yFract="0.99586611"
                           z3="6.35238"
                           zFract="0.28588569"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.36547"
                           xFract="0.75420261"
                           y3="4.26426"
                           yFract="0.50524408"
                           z3="8.42204"
                           zFract="0.3790297"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0040"
                           xFract="0.00047393"
                           y3="6.32705"
                           yFract="0.74965047"
                           z3="8.53059"
                           zFract="0.38391494"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.09652"
                           xFract="0.24840284"
                           y3="8.41899"
                           yFract="0.99751066"
                           z3="4.23047"
                           zFract="0.19039019"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.04248"
                           xFract="0.00503318"
                           y3="6.30134"
                           yFract="0.74660427"
                           z3="4.17065"
                           zFract="0.18769802"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.34907"
                           xFract="0.75225948"
                           y3="4.2565"
                           yFract="0.50432464"
                           z3="4.22118"
                           zFract="0.1899721"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.01512"
                           xFract="0.00179147"
                           y3="8.36589"
                           yFract="0.99121919"
                           z3="6.23459"
                           zFract="0.28058461"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.19299"
                           xFract="0.49679976"
                           y3="2.11278"
                           yFract="0.25032938"
                           z3="4.24055"
                           zFract="0.19084383"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.02318"
                           xFract="0.00274645"
                           y3="2.15854"
                           yFract="0.25575118"
                           z3="8.58894"
                           zFract="0.38654095"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.33723"
                           xFract="0.75085664"
                           y3="2.0899"
                           yFract="0.24761848"
                           z3="6.42571"
                           zFract="0.28918587"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.22334"
                           xFract="0.50039573"
                           y3="2.16743"
                           yFract="0.2568045"
                           z3="8.52797"
                           zFract="0.38379703"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.19597"
                           xFract="0.49715284"
                           y3="6.30924"
                           yFract="0.74754028"
                           z3="8.49712"
                           zFract="0.38240864"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="0.02139"
                           xFract="0.00253436"
                           y3="2.02702"
                           yFract="0.24016825"
                           z3="6.43325"
                           zFract="0.2895252"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.09819"
                           xFract="0.24860071"
                           y3="8.41811"
                           yFract="0.9974064"
                           z3="6.48481"
                           zFract="0.29184563"/>
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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="8.24518"
                           xFract="0.97691706"
                           y3="0.06531"
                           yFract="0.00773815"
                           z3="4.20813"
                           zFract="0.18938479"/>
                     <atom elementType="O"
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                           x3="0.19874"
                           xFract="0.02354739"
                           y3="0.28898"
                           yFract="0.03423934"
                           z3="9.26218"
                           zFract="0.41683978"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24675948"
                           y3="2.09709"
                           yFract="0.24847038"
                           z3="4.30807"
                           zFract="0.19388254"/>
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                           x3="2.23924"
                           xFract="0.2653128"
                           y3="2.12374"
                           yFract="0.25162796"
                           z3="8.52169"
                           zFract="0.3835144"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.49900118"
                           y3="2.07082"
                           yFract="0.24535782"
                           z3="6.36608"
                           zFract="0.28650225"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a34 a74" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a61" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.71">
                  <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="8.42726"
                           xFract="0.99849052"
                           y3="0.17363"
                           yFract="0.02057227"
                           z3="10.20635"
                           zFract="0.45933168"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3534"
                           xFract="0.75277251"
                           y3="6.32841"
                           yFract="0.74981161"
                           z3="6.37498"
                           zFract="0.28690279"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.09076"
                           xFract="0.24772038"
                           y3="4.24043"
                           yFract="0.50242062"
                           z3="8.44345"
                           zFract="0.37999325"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21696"
                           xFract="0.49963981"
                           y3="6.33355"
                           yFract="0.75042062"
                           z3="4.22133"
                           zFract="0.18997885"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.00885"
                           xFract="0.00104858"
                           y3="4.18654"
                           yFract="0.49603555"
                           z3="6.38244"
                           zFract="0.28723852"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.23943"
                           xFract="0.73926896"
                           y3="-0.03014"
                           yFract="-0.00357109"
                           z3="8.51385"
                           zFract="0.38316157"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.31129"
                           xFract="0.74778318"
                           y3="0.00954"
                           yFract="0.00113033"
                           z3="4.22925"
                           zFract="0.19033528"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21453"
                           xFract="0.4993519"
                           y3="4.23083"
                           yFract="0.50128318"
                           z3="6.36793"
                           zFract="0.28658551"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.11819"
                           xFract="0.25097038"
                           y3="2.09705"
                           yFract="0.24846564"
                           z3="6.41204"
                           zFract="0.28857066"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.07988"
                           xFract="0.24643128"
                           y3="6.30875"
                           yFract="0.74748223"
                           z3="6.37499"
                           zFract="0.28690324"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.43024"
                           xFract="0.9988436"
                           y3="2.08195"
                           yFract="0.24667654"
                           z3="4.21691"
                           zFract="0.18977993"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.10611"
                           xFract="0.2495391"
                           y3="4.21947"
                           yFract="0.4999372"
                           z3="4.20087"
                           zFract="0.18905806"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1654"
                           xFract="0.25656398"
                           y3="8.42616"
                           yFract="0.99836019"
                           z3="8.55297"
                           zFract="0.38492214"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.23956"
                           xFract="0.50231754"
                           y3="8.40507"
                           yFract="0.99586137"
                           z3="6.35229"
                           zFract="0.28588164"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.36553"
                           xFract="0.75420972"
                           y3="4.26443"
                           yFract="0.50526422"
                           z3="8.42207"
                           zFract="0.37903105"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.00397"
                           xFract="0.00047038"
                           y3="6.32739"
                           yFract="0.74969076"
                           z3="8.53053"
                           zFract="0.38391224"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.09659"
                           xFract="0.24841114"
                           y3="8.41897"
                           yFract="0.99750829"
                           z3="4.23048"
                           zFract="0.19039064"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.04248"
                           xFract="0.00503318"
                           y3="6.30123"
                           yFract="0.74659123"
                           z3="4.17057"
                           zFract="0.18769442"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.34903"
                           xFract="0.75225474"
                           y3="4.25639"
                           yFract="0.50431161"
                           z3="4.22122"
                           zFract="0.1899739"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.01518"
                           xFract="0.00179858"
                           y3="8.36578"
                           yFract="0.99120616"
                           z3="6.23465"
                           zFract="0.28058731"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.19306"
                           xFract="0.49680806"
                           y3="2.11273"
                           yFract="0.25032346"
                           z3="4.24059"
                           zFract="0.19084563"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.02327"
                           xFract="0.00275711"
                           y3="2.15887"
                           yFract="0.25579028"
                           z3="8.58882"
                           zFract="0.38653555"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.33725"
                           xFract="0.750859"
                           y3="2.0899"
                           yFract="0.24761848"
                           z3="6.42565"
                           zFract="0.28918317"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.22349"
                           xFract="0.50041351"
                           y3="2.16753"
                           yFract="0.25681635"
                           z3="8.52796"
                           zFract="0.38379658"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.19579"
                           xFract="0.49713152"
                           y3="6.30946"
                           yFract="0.74756635"
                           z3="8.49717"
                           zFract="0.38241089"/>
                     <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="0.02143"
                           xFract="0.0025391"
                           y3="2.02709"
                           yFract="0.24017654"
                           z3="6.43328"
                           zFract="0.28952655"/>
                     <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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                           id="a45"
                           x3="2.09832"
                           xFract="0.24861611"
                           y3="8.41811"
                           yFract="0.9974064"
                           z3="6.48485"
                           zFract="0.29184743"/>
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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="8.24528"
                           xFract="0.97692891"
                           y3="0.06535"
                           yFract="0.00774289"
                           z3="4.20799"
                           zFract="0.18937849"/>
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                           x3="0.19924"
                           xFract="0.02360664"
                           y3="0.28924"
                           yFract="0.03427014"
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                           zFract="0.41687579"/>
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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="0.24675592"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               </molecule>
               <molecule id="calculation.position.72">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.99856398"
                           y3="0.17427"
                           yFract="0.0206481"
                           z3="10.20573"
                           zFract="0.45930378"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.35329"
                           xFract="0.75275948"
                           y3="6.32828"
                           yFract="0.74979621"
                           z3="6.37485"
                           zFract="0.28689694"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.09054"
                           xFract="0.24769431"
                           y3="4.24062"
                           yFract="0.50244313"
                           z3="8.44342"
                           zFract="0.3799919"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21697"
                           xFract="0.499641"
                           y3="6.3336"
                           yFract="0.75042654"
                           z3="4.22134"
                           zFract="0.1899793"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.00894"
                           xFract="0.00105924"
                           y3="4.18654"
                           yFract="0.49603555"
                           z3="6.38251"
                           zFract="0.28724167"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.23925"
                           xFract="0.73924763"
                           y3="-0.0303"
                           yFract="-0.00359005"
                           z3="8.51376"
                           zFract="0.38315752"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.30963"
                           xFract="0.74758649"
                           y3="0.00931"
                           yFract="0.00110308"
                           z3="4.22908"
                           zFract="0.19032763"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21454"
                           xFract="0.49935308"
                           y3="4.23095"
                           yFract="0.50129739"
                           z3="6.36788"
                           zFract="0.28658326"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.11844"
                           xFract="0.2510"
                           y3="2.09707"
                           yFract="0.24846801"
                           z3="6.41191"
                           zFract="0.28856481"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.07987"
                           xFract="0.24643009"
                           y3="6.30877"
                           yFract="0.7474846"
                           z3="6.37498"
                           zFract="0.28690279"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.43035"
                           xFract="0.99885664"
                           y3="2.08228"
                           yFract="0.24671564"
                           z3="4.21685"
                           zFract="0.18977723"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.10621"
                           xFract="0.24955095"
                           y3="4.21954"
                           yFract="0.4999455"
                           z3="4.20091"
                           zFract="0.18905986"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.16567"
                           xFract="0.25659597"
                           y3="8.42627"
                           yFract="0.99837322"
                           z3="8.55296"
                           zFract="0.38492169"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.23946"
                           xFract="0.50230569"
                           y3="8.40502"
                           yFract="0.99585545"
                           z3="6.35222"
                           zFract="0.28587849"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.36572"
                           xFract="0.75423223"
                           y3="4.26459"
                           yFract="0.50528318"
                           z3="8.4220"
                           zFract="0.3790279"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.00398"
                           xFract="0.00047156"
                           y3="6.32762"
                           yFract="0.74971801"
                           z3="8.53037"
                           zFract="0.38390504"/>
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                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.09672"
                           xFract="0.24842654"
                           y3="8.41897"
                           yFract="0.99750829"
                           z3="4.23049"
                           zFract="0.19039109"/>
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                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0425"
                           xFract="0.00503555"
                           y3="6.3011"
                           yFract="0.74657583"
                           z3="4.17056"
                           zFract="0.18769397"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a34"
                           x3="6.34896"
                           xFract="0.75224645"
                           y3="4.25637"
                           yFract="0.50430924"
                           z3="4.22122"
                           zFract="0.1899739"/>
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                           xFract="0.00181043"
                           y3="8.3656"
                           yFract="0.99118483"
                           z3="6.2346"
                           zFract="0.28058506"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.19312"
                           xFract="0.49681517"
                           y3="2.11266"
                           yFract="0.25031517"
                           z3="4.24062"
                           zFract="0.19084698"/>
                     <atom elementType="Zn"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           xFract="0.00275948"
                           y3="2.15978"
                           yFract="0.2558981"
                           z3="8.58879"
                           zFract="0.3865342"/>
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                           x3="6.33709"
                           xFract="0.75084005"
                           y3="2.08994"
                           yFract="0.24762322"
                           z3="6.42557"
                           zFract="0.28917957"/>
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                           xFract="0.50043957"
                           y3="2.16748"
                           yFract="0.25681043"
                           z3="8.52793"
                           zFract="0.38379523"/>
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                           id="a41"
                           x3="4.19566"
                           xFract="0.49711611"
                           y3="6.31015"
                           yFract="0.7476481"
                           z3="8.49719"
                           zFract="0.38241179"/>
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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="0.02149"
                           xFract="0.00254621"
                           y3="2.02698"
                           yFract="0.24016351"
                           z3="6.43331"
                           zFract="0.2895279"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.09817"
                           xFract="0.24859834"
                           y3="8.41818"
                           yFract="0.99741469"
                           z3="6.48479"
                           zFract="0.29184473"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                     <bond atomRefs2="a24 a66" order="S"/>
                     <bond atomRefs2="a24 a49" order="S"/>
                     <bond atomRefs2="a24 a76" order="S"/>
                     <bond atomRefs2="a25 a71" order="S"/>
                     <bond atomRefs2="a26 a70" order="S"/>
                     <bond atomRefs2="a26 a69" order="S"/>
                     <bond atomRefs2="a26 a64" order="S"/>
                     <bond atomRefs2="a26 a62" order="S"/>
                     <bond atomRefs2="a26 a72" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a27 a49" order="S"/>
                     <bond atomRefs2="a27 a42" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a28 a70" order="S"/>
                     <bond atomRefs2="a29 a44" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a29 a56" order="S"/>
                     <bond atomRefs2="a30 a72" order="S"/>
                     <bond atomRefs2="a30 a74" order="S"/>
                     <bond atomRefs2="a30 a52" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a31 a70" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a31 a63" order="S"/>
                     <bond atomRefs2="a32 a66" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a67" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a33 a42" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a34 a74" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a61" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.74">
                  <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="8.42834"
                           xFract="0.99861848"
                           y3="0.17502"
                           yFract="0.02073697"
                           z3="10.20736"
                           zFract="0.45937714"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.35312"
                           xFract="0.75273934"
                           y3="6.32812"
                           yFract="0.74977725"
                           z3="6.37466"
                           zFract="0.28688839"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.09022"
                           xFract="0.2476564"
                           y3="4.24092"
                           yFract="0.50247867"
                           z3="8.44336"
                           zFract="0.3799892"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21696"
                           xFract="0.49963981"
                           y3="6.3336"
                           yFract="0.75042654"
                           z3="4.22133"
                           zFract="0.18997885"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0091"
                           xFract="0.0010782"
                           y3="4.18651"
                           yFract="0.49603199"
                           z3="6.38261"
                           zFract="0.28724617"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.23906"
                           xFract="0.73922512"
                           y3="-0.03047"
                           yFract="-0.00361019"
                           z3="8.51363"
                           zFract="0.38315167"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.30772"
                           xFract="0.74736019"
                           y3="0.00904"
                           yFract="0.00107109"
                           z3="4.22882"
                           zFract="0.19031593"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21455"
                           xFract="0.49935427"
                           y3="4.23117"
                           yFract="0.50132346"
                           z3="6.36779"
                           zFract="0.28657921"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.11882"
                           xFract="0.25104502"
                           y3="2.09711"
                           yFract="0.24847275"
                           z3="6.41167"
                           zFract="0.28855401"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.07985"
                           xFract="0.24642773"
                           y3="6.30881"
                           yFract="0.74748934"
                           z3="6.37495"
                           zFract="0.28690144"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.43055"
                           xFract="0.99888033"
                           y3="2.08276"
                           yFract="0.24677251"
                           z3="4.21674"
                           zFract="0.18977228"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.10641"
                           xFract="0.24957464"
                           y3="4.21966"
                           yFract="0.49995972"
                           z3="4.20098"
                           zFract="0.18906301"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.16602"
                           xFract="0.25663744"
                           y3="8.42651"
                           yFract="0.99840166"
                           z3="8.55301"
                           zFract="0.38492394"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.23926"
                           xFract="0.50228199"
                           y3="8.40494"
                           yFract="0.99584597"
                           z3="6.35215"
                           zFract="0.28587534"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.36601"
                           xFract="0.75426659"
                           y3="4.26488"
                           yFract="0.50531754"
                           z3="8.42183"
                           zFract="0.37902025"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0040"
                           xFract="0.00047393"
                           y3="6.32802"
                           yFract="0.7497654"
                           z3="8.53008"
                           zFract="0.38389199"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.09689"
                           xFract="0.24844668"
                           y3="8.41899"
                           yFract="0.99751066"
                           z3="4.2305"
                           zFract="0.19039154"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.04251"
                           xFract="0.00503673"
                           y3="6.30094"
                           yFract="0.74655687"
                           z3="4.17055"
                           zFract="0.18769352"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.34884"
                           xFract="0.75223223"
                           y3="4.25633"
                           yFract="0.5043045"
                           z3="4.22122"
                           zFract="0.1899739"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.01542"
                           xFract="0.00182701"
                           y3="8.36535"
                           yFract="0.99115521"
                           z3="6.23441"
                           zFract="0.28057651"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.19319"
                           xFract="0.49682346"
                           y3="2.11261"
                           yFract="0.25030924"
                           z3="4.24061"
                           zFract="0.19084653"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.02332"
                           xFract="0.00276303"
                           y3="2.16092"
                           yFract="0.25603318"
                           z3="8.58889"
                           zFract="0.3865387"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.33682"
                           xFract="0.75080806"
                           y3="2.0900"
                           yFract="0.24763033"
                           z3="6.42543"
                           zFract="0.28917327"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.22404"
                           xFract="0.50047867"
                           y3="2.16741"
                           yFract="0.25680213"
                           z3="8.52789"
                           zFract="0.38379343"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.19549"
                           xFract="0.49709597"
                           y3="6.31115"
                           yFract="0.74776659"
                           z3="8.49722"
                           zFract="0.38241314"/>
                     <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="0.02161"
                           xFract="0.00256043"
                           y3="2.02673"
                           yFract="0.24013389"
                           z3="6.43339"
                           zFract="0.2895315"/>
                     <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="2.09783"
                           xFract="0.24855806"
                           y3="8.41833"
                           yFract="0.99743246"
                           z3="6.48472"
                           zFract="0.29184158"/>
                     <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="8.24636"
                           xFract="0.97705687"
                           y3="0.06536"
                           yFract="0.00774408"
                           z3="4.20891"
                           zFract="0.18941989"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.2008"
                           xFract="0.02379147"
                           y3="0.28987"
                           yFract="0.03434479"
                           z3="9.26413"
                           zFract="0.41692754"/>
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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="0.2466872"
                           y3="2.09736"
                           yFract="0.24850237"
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                           yFract="0.25163863"
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                           zFract="0.3834946"/>
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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="0.49901422"
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                           yFract="0.24541469"
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                           xFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="0.2500"
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                           xFract="0.25103673"
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                           yFract="0.49833175"
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                           id="a71"
                           x3="1.99599"
                           xFract="0.23649171"
                           y3="6.32862"
                           yFract="0.74983649"
                           z3="8.47737"
                           zFract="0.3815198"/>
                     <atom elementType="O"
                           id="a72"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a73"
                           x3="4.22418"
                           xFract="0.50049526"
                           y3="6.32106"
                           yFract="0.74894076"
                           z3="6.31274"
                           zFract="0.28410171"/>
                     <atom elementType="O"
                           id="a74"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a75"
                           x3="6.32722"
                           xFract="0.74967062"
                           y3="4.24036"
                           yFract="0.50241232"
                           z3="6.35065"
                           zFract="0.28580783"/>
                     <atom elementType="O"
                           id="a76"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a77"
                           x3="4.22758"
                           xFract="0.5008981"
                           y3="4.23457"
                           yFract="0.5017263"
                           z3="4.30153"
                           zFract="0.19358821"/>
                     <atom elementType="O"
                           id="a78"
                           x3="4.26547"
                           xFract="0.50538744"
                           y3="4.32845"
                           yFract="0.51284953"
                           z3="8.5058"
                           zFract="0.38279928"/>
                     <atom elementType="O"
                           id="a79"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a80"
                           x3="6.25974"
                           xFract="0.74167536"
                           y3="6.50033"
                           yFract="0.77018128"
                           z3="4.20871"
                           zFract="0.18941089"/>
                     <atom elementType="O"
                           id="a81"
                           x3="6.47021"
                           xFract="0.76661256"
                           y3="6.38406"
                           yFract="0.75640521"
                           z3="8.48312"
                           zFract="0.38177858"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a2 a80" order="S"/>
                     <bond atomRefs2="a2 a79" order="S"/>
                     <bond atomRefs2="a2 a74" order="S"/>
                     <bond atomRefs2="a2 a72" order="S"/>
                     <bond atomRefs2="a3 a75" order="S"/>
                     <bond atomRefs2="a3 a81" order="S"/>
                     <bond atomRefs2="a3 a55" order="S"/>
                     <bond atomRefs2="a3 a73" order="S"/>
                     <bond atomRefs2="a4 a71" order="S"/>
                     <bond atomRefs2="a4 a51" order="S"/>
                     <bond atomRefs2="a4 a65" order="S"/>
                     <bond atomRefs2="a4 a68" order="S"/>
                     <bond atomRefs2="a5 a77" order="S"/>
                     <bond atomRefs2="a5 a80" order="S"/>
                     <bond atomRefs2="a5 a57" order="S"/>
                     <bond atomRefs2="a5 a72" order="S"/>
                     <bond atomRefs2="a5 a73" order="S"/>
                     <bond atomRefs2="a5 a70" order="S"/>
                     <bond atomRefs2="a6 a59" order="S"/>
                     <bond atomRefs2="a6 a52" order="S"/>
                     <bond atomRefs2="a6 a76" order="S"/>
                     <bond atomRefs2="a6 a56" order="S"/>
                     <bond atomRefs2="a6 a49" order="S"/>
                     <bond atomRefs2="a7 a59" order="S"/>
                     <bond atomRefs2="a7 a54" order="S"/>
                     <bond atomRefs2="a7 a56" order="S"/>
                     <bond atomRefs2="a8 a67" order="S"/>
                     <bond atomRefs2="a8 a68" order="S"/>
                     <bond atomRefs2="a8 a65" order="S"/>
                     <bond atomRefs2="a8 a63" order="S"/>
                     <bond atomRefs2="a9 a61" order="S"/>
                     <bond atomRefs2="a9 a58" order="S"/>
                     <bond atomRefs2="a10 a47" order="S"/>
                     <bond atomRefs2="a10 a60" order="S"/>
                     <bond atomRefs2="a10 a54" order="S"/>
                     <bond atomRefs2="a11 a53" order="S"/>
                     <bond atomRefs2="a11 a77" order="S"/>
                     <bond atomRefs2="a11 a75" order="S"/>
                     <bond atomRefs2="a11 a73" order="S"/>
                     <bond atomRefs2="a11 a78" order="S"/>
                     <bond atomRefs2="a11 a65" order="S"/>
                     <bond atomRefs2="a12 a53" order="S"/>
                     <bond atomRefs2="a12 a51" order="S"/>
                     <bond atomRefs2="a12 a50" order="S"/>
                     <bond atomRefs2="a12 a65" order="S"/>
                     <bond atomRefs2="a12 a43" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a70" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a71" order="S"/>
                     <bond atomRefs2="a13 a63" order="S"/>
                     <bond atomRefs2="a13 a35" order="S"/>
                     <bond atomRefs2="a13 a65" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a73" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a60" order="S"/>
                     <bond atomRefs2="a15 a54" order="S"/>
                     <bond atomRefs2="a15 a56" order="S"/>
                     <bond atomRefs2="a15 a52" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a16 a67" order="S"/>
                     <bond atomRefs2="a16 a65" order="S"/>
                     <bond atomRefs2="a16 a50" order="S"/>
                     <bond atomRefs2="a16 a70" order="S"/>
                     <bond atomRefs2="a16 a64" order="S"/>
                     <bond atomRefs2="a16 a77" order="S"/>
                     <bond atomRefs2="a17 a45" order="S"/>
                     <bond atomRefs2="a17 a41" order="S"/>
                     <bond atomRefs2="a17 a71" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a73" order="S"/>
                     <bond atomRefs2="a18 a55" order="S"/>
                     <bond atomRefs2="a18 a57" order="S"/>
                     <bond atomRefs2="a18 a45" order="S"/>
                     <bond atomRefs2="a19 a75" order="S"/>
                     <bond atomRefs2="a19 a81" order="S"/>
                     <bond atomRefs2="a19 a78" order="S"/>
                     <bond atomRefs2="a19 a39" order="S"/>
                     <bond atomRefs2="a19 a61" order="S"/>
                     <bond atomRefs2="a20 a72" order="S"/>
                     <bond atomRefs2="a20 a79" order="S"/>
                     <bond atomRefs2="a20 a76" order="S"/>
                     <bond atomRefs2="a20 a69" order="S"/>
                     <bond atomRefs2="a21 a42" order="S"/>
                     <bond atomRefs2="a21 a46" order="S"/>
                     <bond atomRefs2="a21 a49" order="S"/>
                     <bond atomRefs2="a21 a66" order="S"/>
                     <bond atomRefs2="a22 a79" order="S"/>
                     <bond atomRefs2="a22 a74" order="S"/>
                     <bond atomRefs2="a22 a59" order="S"/>
                     <bond atomRefs2="a22 a76" order="S"/>
                     <bond atomRefs2="a23 a59" order="S"/>
                     <bond atomRefs2="a23 a54" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a60" order="S"/>
                     <bond atomRefs2="a23 a74" order="S"/>
                     <bond atomRefs2="a24 a69" order="S"/>
                     <bond atomRefs2="a24 a64" order="S"/>
                     <bond atomRefs2="a24 a66" order="S"/>
                     <bond atomRefs2="a24 a49" order="S"/>
                     <bond atomRefs2="a24 a76" order="S"/>
                     <bond atomRefs2="a25 a71" order="S"/>
                     <bond atomRefs2="a26 a70" order="S"/>
                     <bond atomRefs2="a26 a69" order="S"/>
                     <bond atomRefs2="a26 a64" order="S"/>
                     <bond atomRefs2="a26 a62" order="S"/>
                     <bond atomRefs2="a26 a72" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a27 a49" order="S"/>
                     <bond atomRefs2="a27 a42" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a28 a70" order="S"/>
                     <bond atomRefs2="a29 a44" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a29 a56" order="S"/>
                     <bond atomRefs2="a30 a72" order="S"/>
                     <bond atomRefs2="a30 a74" order="S"/>
                     <bond atomRefs2="a30 a52" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a31 a70" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a31 a63" order="S"/>
                     <bond atomRefs2="a32 a66" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a67" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a33 a42" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a34 a74" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a61" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="81">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="81">-0.000 0.002 0.001 0.005 -0.000 0.008 0.012 0.005 0.006 -0.007 0.004 -0.000 0.001 -0.001 -0.001 0.000 0.004 0.002 0.004 0.003 0.002 0.011 0.001 -0.001 -0.002 0.002 -0.002 0.000 0.009 0.002 0.001 0.001 -0.000 -0.002 0.007 0.007 -0.002 -0.002 0.004 -0.002 -0.002 0.002 0.005 0.001 -0.000 0.003 0.000 0.001 0.009 0.002 0.004 0.007 0.005 0.002 0.006 0.007 0.005 0.006 0.010 0.002 0.003 -0.001 0.008 -0.001 0.015 0.001 0.004 0.010 0.004 0.004 0.004 0.004 0.014 0.001 0.014 0.003 0.007 0.008 0.008 0.010 0.007</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="81">0.000 0.001 0.002 0.010 -0.003 0.008 0.004 0.005 0.017 0.004 0.003 0.001 0.003 -0.000 -0.001 0.000 0.004 0.003 0.004 0.004 0.002 0.006 0.003 -0.002 -0.003 0.004 0.001 -0.001 0.002 0.002 0.004 -0.000 0.000 -0.002 0.007 0.009 -0.002 -0.000 0.006 -0.001 -0.000 0.062 0.056 -0.008 0.001 0.005 0.006 0.015 0.174 0.035 0.049 0.119 0.064 0.025 0.120 0.056 0.064 0.082 0.159 0.042 0.044 -0.042 0.020 0.019 0.193 0.018 0.042 0.117 0.067 0.031 0.046 0.019 0.165 -0.018 0.138 -0.025 0.059 0.105 0.079 0.094 0.123</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="81">0.000 1.025 1.507 1.497 1.354 1.519 1.138 1.486 1.384 -0.504 1.448 0.000 0.001 -0.000 -0.001 -0.000 0.001 0.001 0.001 0.001 0.001 -0.025 0.215 0.209 -0.095 0.169 0.447 -0.195 -0.159 -0.517 -0.377 -0.006 0.001 0.000 0.008 0.013 -0.001 0.001 0.010 0.000 0.002 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="81">0.000 1.028 1.509 1.512 1.351 1.534 1.154 1.497 1.407 -0.507 1.455 0.000 0.005 -0.001 -0.003 0.000 0.009 0.005 0.009 0.009 0.005 -0.009 0.218 0.205 -0.100 0.175 0.445 -0.196 -0.147 -0.512 -0.373 -0.006 0.001 -0.003 0.021 0.028 -0.005 -0.001 0.020 -0.002 0.001 0.063 0.061 -0.007 0.000 0.008 0.006 0.016 0.182 0.037 0.053 0.126 0.069 0.028 0.126 0.063 0.069 0.088 0.169 0.043 0.047 -0.043 0.029 0.018 0.207 0.019 0.046 0.127 0.071 0.036 0.049 0.024 0.179 -0.018 0.152 -0.022 0.066 0.112 0.087 0.104 0.130</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.278</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">2.521</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">11.558</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">14.357</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-426.79208435</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-426.78473443</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-426.78840939</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.6805</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.8411467E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="H"
                        id="a1"
                        x3="8.42834"
                        xFract="0.99861848"
                        y3="0.17502"
                        yFract="0.02073697"
                        z3="10.20736"
                        zFract="0.45937714"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="6.35312"
                        xFract="0.75273934"
                        y3="6.32812"
                        yFract="0.74977725"
                        z3="6.37466"
                        zFract="0.28688839"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="2.09022"
                        xFract="0.2476564"
                        y3="4.24092"
                        yFract="0.50247867"
                        z3="8.44336"
                        zFract="0.3799892"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="4.21696"
                        xFract="0.49963981"
                        y3="6.3336"
                        yFract="0.75042654"
                        z3="4.22133"
                        zFract="0.18997885"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="0.0091"
                        xFract="0.0010782"
                        y3="4.18651"
                        yFract="0.49603199"
                        z3="6.38261"
                        zFract="0.28724617"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="6.23906"
                        xFract="0.73922512"
                        y3="-0.03047"
                        yFract="-0.00361019"
                        z3="8.51363"
                        zFract="0.38315167"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="6.30772"
                        xFract="0.74736019"
                        y3="0.00904"
                        yFract="0.00107109"
                        z3="4.22882"
                        zFract="0.19031593"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="4.21455"
                        xFract="0.49935427"
                        y3="4.23117"
                        yFract="0.50132346"
                        z3="6.36779"
                        zFract="0.28657921"/>
                  <atom elementType="Mg"
                        id="a12"
                        x3="2.11882"
                        xFract="0.25104502"
                        y3="2.09711"
                        yFract="0.24847275"
                        z3="6.41167"
                        zFract="0.28855401"/>
                  <atom elementType="Mg"
                        id="a13"
                        x3="2.07985"
                        xFract="0.24642773"
                        y3="6.30881"
                        yFract="0.74748934"
                        z3="6.37495"
                        zFract="0.28690144"/>
                  <atom elementType="Mg"
                        id="a14"
                        x3="8.43055"
                        xFract="0.99888033"
                        y3="2.08276"
                        yFract="0.24677251"
                        z3="4.21674"
                        zFract="0.18977228"/>
                  <atom elementType="Mg"
                        id="a15"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a16"
                        x3="2.10641"
                        xFract="0.24957464"
                        y3="4.21966"
                        yFract="0.49995972"
                        z3="4.20098"
                        zFract="0.18906301"/>
                  <atom elementType="Mg"
                        id="a17"
                        x3="2.16602"
                        xFract="0.25663744"
                        y3="8.42651"
                        yFract="0.99840166"
                        z3="8.55301"
                        zFract="0.38492394"/>
                  <atom elementType="Mg"
                        id="a18"
                        x3="4.23926"
                        xFract="0.50228199"
                        y3="8.40494"
                        yFract="0.99584597"
                        z3="6.35215"
                        zFract="0.28587534"/>
                  <atom elementType="Mg"
                        id="a19"
                        x3="6.36601"
                        xFract="0.75426659"
                        y3="4.26488"
                        yFract="0.50531754"
                        z3="8.42183"
                        zFract="0.37902025"/>
                  <atom elementType="Mg"
                        id="a20"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a21"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a22"
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                  <bond atomRefs2="a39 a60" order="S"/>
                  <bond atomRefs2="a39 a61" order="S"/>
                  <bond atomRefs2="a39 a75" order="S"/>
                  <bond atomRefs2="a40 a53" order="S"/>
                  <bond atomRefs2="a40 a61" order="S"/>
                  <bond atomRefs2="a40 a78" order="S"/>
                  <bond atomRefs2="a40 a51" order="S"/>
                  <bond atomRefs2="a41 a71" order="S"/>
                  <bond atomRefs2="a41 a73" order="S"/>
                  <bond atomRefs2="a41 a78" order="S"/>
               </bondArray>
               <formula concise="HCu10Mg10Ni10O40Zn10">
                  <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2759.510000000007</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
